test2_3 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 21 22 0 0 0 0 0 0 0 0999 V2000 -1.1784 1.7860 -0.0324 C 0 0 0 0 0 0 -2.2910 0.9257 -0.0822 N 0 0 0 0 0 0 -2.2673 -0.4840 -0.0137 C 0 0 0 0 0 0 -1.0070 -1.1079 0.0112 N 0 0 0 0 0 0 0.0999 -0.2891 0.0208 C 0 0 0 0 0 0 0.0820 1.0781 0.0029 C 0 0 0 0 0 0 -1.2582 3.0118 -0.0105 O 0 0 0 0 0 0 -3.6006 1.5465 -0.1124 C 0 0 0 0 0 0 -3.3105 -1.1424 0.0273 O 0 0 0 0 0 0 -0.9244 -2.5581 0.0671 C 0 0 0 0 0 0 1.3628 1.5786 0.0294 N 0 0 0 0 0 0 2.1409 0.5173 0.0617 C 0 0 0 0 0 0 1.4156 -0.6461 0.0586 N 0 0 0 0 0 0 -4.2649 0.9954 -0.7857 H 0 0 0 0 0 0 -4.0210 1.5126 0.8979 H 0 0 0 0 0 0 -3.5559 2.5871 -0.4447 H 0 0 0 0 0 0 -0.2847 -2.9113 -0.7476 H 0 0 0 0 0 0 -0.4881 -2.8485 1.0278 H 0 0 0 0 0 0 -1.9048 -3.0310 -0.0310 H 0 0 0 0 0 0 3.2229 0.5265 0.0889 H 0 0 0 0 0 0 1.7954 -1.5814 0.0818 H 0 0 0 0 0 0 1 6 1 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 5 13 1 0 0 0 6 5 2 0 0 0 7 1 2 0 0 0 8 2 1 0 0 0 8 14 1 0 0 0 8 15 1 0 0 0 8 16 1 0 0 0 9 3 2 0 0 0 10 4 1 0 0 0 10 17 1 0 0 0 10 18 1 0 0 0 10 19 1 0 0 0 11 6 1 0 0 0 12 11 2 0 0 0 12 20 1 0 0 0 13 12 1 0 0 0 13 21 1 0 0 0 M END > -0.290000 > C1 $$$$ test2_4 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 24 25 0 0 0 0 0 0 0 0999 V2000 -1.0019 0.5461 0.0000 C 0 0 0 0 0 0 -2.2499 -0.0069 0.0000 N 0 0 0 0 0 0 -2.0860 -1.3669 0.0000 C 0 0 0 0 0 0 -0.8110 -1.7029 0.0000 N 0 0 0 0 0 0 -0.1469 -0.5135 0.0000 C 0 0 0 0 0 0 -0.5639 1.8968 0.0000 C 0 0 0 0 0 0 0.8307 2.0178 0.0000 N 0 0 0 0 0 0 1.7476 0.9475 0.0000 C 0 0 0 0 0 0 1.2166 -0.3447 0.0000 N 0 0 0 0 0 0 -3.5057 0.6994 0.0000 C 0 0 0 0 0 0 -1.3361 2.8516 0.0000 O 0 0 0 0 0 0 1.3500 3.3715 0.0000 C 0 0 0 0 0 0 2.9661 1.1444 0.0000 O 0 0 0 0 0 0 2.0912 -1.5035 0.0000 C 0 0 0 0 0 0 -2.9180 -2.0601 0.0000 H 0 0 0 0 0 0 -4.3286 -0.0201 0.0000 H 0 0 0 0 0 0 -3.5573 1.3178 0.8995 H 0 0 0 0 0 0 -3.5573 1.3178 -0.8995 H 0 0 0 0 0 0 2.4418 3.4094 0.0000 H 0 0 0 0 0 0 0.9772 3.8939 -0.8873 H 0 0 0 0 0 0 0.9772 3.8939 0.8873 H 0 0 0 0 0 0 3.1466 -1.2190 0.0000 H 0 0 0 0 0 0 1.8911 -2.1020 0.8944 H 0 0 0 0 0 0 1.8911 -2.1020 -0.8944 H 0 0 0 0 0 0 1 5 2 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 3 15 1 0 0 0 4 3 2 0 0 0 5 4 1 0 0 0 5 9 1 0 0 0 6 1 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 2 1 0 0 0 10 16 1 0 0 0 10 17 1 0 0 0 10 18 1 0 0 0 11 6 2 0 0 0 12 7 1 0 0 0 12 19 1 0 0 0 12 20 1 0 0 0 12 21 1 0 0 0 13 8 2 0 0 0 14 9 1 0 0 0 14 22 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 M END > -0.060000 > C2 $$$$ test2_5 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 26 27 0 0 0 0 0 0 0 0999 V2000 -2.1404 1.2433 0.0000 C 0 0 0 0 0 0 -2.7859 0.0187 0.0000 C 0 0 0 0 0 0 -2.0195 -1.1313 0.0000 C 0 0 0 0 0 0 -0.6178 -1.0433 0.0000 C 0 0 0 0 0 0 0.0857 0.1825 0.0000 C 0 0 0 0 0 0 -0.7331 1.3164 0.0000 C 0 0 0 0 0 0 1.5267 0.1766 0.0000 N 0 0 0 0 0 0 2.4616 1.2698 0.0000 N 0 0 0 0 0 0 3.7451 0.7294 0.0000 C 0 0 0 0 0 0 3.7347 -0.6044 0.0000 C 0 0 0 0 0 0 2.3158 -1.0036 0.0000 C 0 0 0 0 0 0 2.0236 -2.1899 0.0000 O 0 0 0 0 0 0 2.2251 2.6924 0.0000 C 0 0 0 0 0 0 5.0059 1.5309 0.0000 C 0 0 0 0 0 0 -2.7250 2.1606 0.0000 H 0 0 0 0 0 0 -3.8701 -0.0380 0.0000 H 0 0 0 0 0 0 -2.4961 -2.1085 0.0000 H 0 0 0 0 0 0 -0.1061 -1.9996 0.0000 H 0 0 0 0 0 0 -0.3644 2.3204 0.0000 H 0 0 0 0 0 0 4.5524 -1.3002 0.0000 H 0 0 0 0 0 0 1.2089 3.0424 0.0000 H 0 0 0 0 0 0 2.6902 3.1424 0.8853 H 0 0 0 0 0 0 2.6902 3.1424 -0.8853 H 0 0 0 0 0 0 4.8292 2.6092 0.0000 H 0 0 0 0 0 0 5.6030 1.2998 0.8886 H 0 0 0 0 0 0 5.6030 1.2998 -0.8886 H 0 0 0 0 0 0 1 6 1 0 0 0 1 15 1 0 0 0 2 1 2 0 0 0 2 16 1 0 0 0 3 2 1 0 0 0 3 17 1 0 0 0 4 3 2 0 0 0 4 18 1 0 0 0 5 4 1 0 0 0 6 5 2 0 0 0 6 19 1 0 0 0 7 5 1 0 0 0 7 11 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 2 0 0 0 10 20 1 0 0 0 11 10 1 0 0 0 12 11 2 0 0 0 13 8 1 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 9 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 M END > -0.100000 > C3 $$$$ test2_7 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 40 40 0 0 0 0 0 0 0 0999 V2000 -0.6575 3.1386 -1.3103 O 0 5 0 0 0 0 -0.2751 2.3593 -0.4263 N 0 3 0 0 0 0 -0.5292 2.4839 0.7796 O 0 0 0 0 0 0 0.5233 1.2496 -0.8841 C 0 0 0 0 0 0 1.0236 0.2955 -0.0696 C 0 0 0 0 0 0 1.8018 -0.7341 -0.5865 N 0 0 0 0 0 0 2.4065 -0.7849 -1.9032 C 0 0 0 0 0 0 0.8408 0.2610 1.3049 N 0 0 0 0 0 0 0.6113 -0.9588 2.0869 C 0 0 0 0 0 0 -0.7216 -1.6382 1.7566 C 0 0 0 0 0 0 -2.1429 -0.5968 2.2256 S 0 0 0 0 0 0 -3.4660 -1.6015 1.7002 C 0 0 0 0 0 0 -4.8108 -1.2894 1.6937 C 0 0 0 0 0 0 -5.4934 -2.4180 1.1813 C 0 0 0 0 0 0 -4.5263 -3.3599 0.9025 C 0 0 0 0 0 0 -3.2941 -2.8687 1.2196 O 0 0 0 0 0 0 -4.5743 -4.7444 0.3505 C 0 0 0 0 0 0 -5.1869 -4.7972 -0.9905 N 0 0 0 0 0 0 -5.4439 -6.1883 -1.3666 C 0 0 0 0 0 0 -4.3232 -4.1647 -1.9923 C 0 0 0 0 0 0 0.6494 1.3028 -1.9526 H 0 0 0 0 0 0 2.4300 -1.0678 0.1416 H 0 0 0 0 0 0 2.9687 -1.7176 -2.0105 H 0 0 0 0 0 0 1.6442 -0.7639 -2.6881 H 0 0 0 0 0 0 3.0992 0.0501 -2.0467 H 0 0 0 0 0 0 0.2134 1.0126 1.6246 H 0 0 0 0 0 0 1.4295 -1.6694 1.9243 H 0 0 0 0 0 0 0.6494 -0.6985 3.1517 H 0 0 0 0 0 0 -0.7805 -1.8668 0.6871 H 0 0 0 0 0 0 -0.7852 -2.5814 2.3099 H 0 0 0 0 0 0 -5.2437 -0.3530 2.0167 H 0 0 0 0 0 0 -6.5561 -2.5358 1.0213 H 0 0 0 0 0 0 -3.5701 -5.1882 0.3410 H 0 0 0 0 0 0 -5.1753 -5.3407 1.0498 H 0 0 0 0 0 0 -5.9305 -6.2387 -2.3471 H 0 0 0 0 0 0 -4.5245 -6.7839 -1.4066 H 0 0 0 0 0 0 -6.1303 -6.6600 -0.6545 H 0 0 0 0 0 0 -4.1750 -3.1009 -1.7780 H 0 0 0 0 0 0 -4.7898 -4.2131 -2.9829 H 0 0 0 0 0 0 -3.3400 -4.6455 -2.0536 H 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 2 1 0 0 0 4 21 1 0 0 0 5 4 2 0 0 0 6 5 1 0 0 0 6 22 1 0 0 0 7 6 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 5 1 0 0 0 8 26 1 0 0 0 9 8 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 9 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 12 16 1 0 0 0 13 12 2 0 0 0 13 31 1 0 0 0 14 13 1 0 0 0 14 32 1 0 0 0 15 14 2 0 0 0 16 15 1 0 0 0 17 15 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 17 1 0 0 0 18 20 1 0 0 0 19 18 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M CHG 2 1 -1 2 1 M END > -1.230000 > C4 $$$$ test2_8 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 20 20 0 0 0 0 0 0 0 0999 V2000 -1.2969 0.4461 0.1587 C 0 0 0 0 0 0 -2.0159 -0.7404 0.1620 C 0 0 0 0 0 0 -1.3643 -1.9562 0.0233 C 0 0 0 0 0 0 0.0269 -1.9727 -0.1200 C 0 0 0 0 0 0 0.7769 -0.7837 -0.1264 C 0 0 0 0 0 0 0.0967 0.4253 0.0149 C 0 0 0 0 0 0 -3.3681 -0.6660 0.3047 O 0 0 0 0 0 0 2.1668 -0.9369 -0.2776 N 0 0 0 0 0 0 3.2250 -0.0831 -0.3353 C 0 0 0 0 0 0 3.0599 1.4021 -0.2304 C 0 0 0 0 0 0 4.3502 -0.5722 -0.4795 O 0 0 0 0 0 0 -1.8181 1.3937 0.2681 H 0 0 0 0 0 0 -1.9107 -2.8939 0.0237 H 0 0 0 0 0 0 0.5193 -2.9371 -0.2275 H 0 0 0 0 0 0 0.5920 1.3850 0.0210 H 0 0 0 0 0 0 -3.7345 -1.5655 0.2889 H 0 0 0 0 0 0 2.4976 -1.8915 -0.3681 H 0 0 0 0 0 0 4.0441 1.8768 -0.3029 H 0 0 0 0 0 0 2.4532 1.7769 -1.0577 H 0 0 0 0 0 0 2.6372 1.6703 0.7404 H 0 0 0 0 0 0 1 6 1 0 0 0 1 12 1 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 3 13 1 0 0 0 4 3 2 0 0 0 4 14 1 0 0 0 5 4 1 0 0 0 6 5 2 0 0 0 6 15 1 0 0 0 7 2 1 0 0 0 7 16 1 0 0 0 8 5 1 0 0 0 8 17 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 10 18 1 0 0 0 10 19 1 0 0 0 10 20 1 0 0 0 11 9 2 0 0 0 M END > -0.310000 > C5 $$$$ test2_9 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 33 33 0 0 0 0 0 0 0 0999 V2000 -3.7741 -0.6985 0.4639 O 0 0 0 0 0 0 -3.1058 -0.0699 -0.3418 C 0 0 0 0 0 0 -3.1661 1.2786 -0.3658 O 0 0 0 0 0 0 -2.1457 -0.6337 -1.3727 C 0 0 0 0 0 0 -2.6495 -1.9856 -1.8834 C 0 0 0 0 0 0 -0.7297 -0.7216 -0.8340 C 0 0 0 0 0 0 0.2973 0.0162 -1.4388 C 0 0 0 0 0 0 1.6062 -0.0523 -0.9542 C 0 0 0 0 0 0 1.9166 -0.8581 0.1470 C 0 0 0 0 0 0 0.8932 -1.5949 0.7544 C 0 0 0 0 0 0 -0.4155 -1.5270 0.2704 C 0 0 0 0 0 0 3.3298 -0.9291 0.6744 C 0 0 0 0 0 0 3.5302 -0.2046 2.0199 C 0 0 0 0 0 0 3.3569 1.3107 1.8874 C 0 0 0 0 0 0 4.9222 -0.5175 2.5744 C 0 0 0 0 0 0 -3.7770 1.5004 0.3676 H 0 0 0 0 0 0 -2.1692 0.0484 -2.2337 H 0 0 0 0 0 0 -1.9887 -2.3810 -2.6626 H 0 0 0 0 0 0 -2.7090 -2.7329 -1.0842 H 0 0 0 0 0 0 -3.6544 -1.8861 -2.3087 H 0 0 0 0 0 0 0.0879 0.6557 -2.2937 H 0 0 0 0 0 0 2.3819 0.5338 -1.4420 H 0 0 0 0 0 0 1.1084 -2.2283 1.6122 H 0 0 0 0 0 0 -1.1892 -2.1081 0.7698 H 0 0 0 0 0 0 3.5916 -1.9904 0.7817 H 0 0 0 0 0 0 4.0274 -0.5285 -0.0728 H 0 0 0 0 0 0 2.7925 -0.5690 2.7460 H 0 0 0 0 0 0 3.5482 1.8075 2.8447 H 0 0 0 0 0 0 4.0492 1.7266 1.1474 H 0 0 0 0 0 0 2.3377 1.5699 1.5842 H 0 0 0 0 0 0 5.0730 -0.0327 3.5448 H 0 0 0 0 0 0 5.0504 -1.5956 2.7179 H 0 0 0 0 0 0 5.7084 -0.1694 1.8957 H 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 3 16 1 0 0 0 4 2 1 0 0 0 4 17 1 0 0 0 5 4 1 0 0 0 5 18 1 0 0 0 5 19 1 0 0 0 5 20 1 0 0 0 6 4 1 0 0 0 6 11 1 0 0 0 7 6 2 0 0 0 7 21 1 0 0 0 8 7 1 0 0 0 8 22 1 0 0 0 9 8 2 0 0 0 10 9 1 0 0 0 10 23 1 0 0 0 11 10 2 0 0 0 11 24 1 0 0 0 12 9 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 12 1 0 0 0 13 27 1 0 0 0 14 13 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 13 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 M END > -0.180000 > C6 $$$$ test2_10 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 23 24 0 0 0 0 0 0 0 0999 V2000 1.9044 -4.1509 0.3684 C 0 0 0 0 0 0 0.8051 -4.5200 -0.4211 C 0 0 0 0 0 0 -0.1633 -3.5761 -0.7832 C 0 0 0 0 0 0 -0.0596 -2.2419 -0.3641 C 0 0 0 0 0 0 1.0450 -1.8921 0.4271 C 0 0 0 0 0 0 2.0203 -2.8158 0.7930 C 0 0 0 0 0 0 0.7119 -6.1747 -0.9189 Cl 0 0 0 0 0 0 -1.5306 -3.9897 -1.7601 Cl 0 0 0 0 0 0 2.9431 -2.0759 1.5626 C 0 0 0 0 0 0 2.6010 -0.7922 1.6829 N 0 0 0 0 0 0 1.4429 -0.7032 0.9944 N 0 0 0 0 0 0 0.7575 0.5740 0.9361 C 0 0 0 0 0 0 1.2979 1.4913 -0.1635 C 0 0 0 0 0 0 0.9106 1.0705 -1.5151 N 0 0 0 0 0 0 2.6574 -4.8821 0.6484 H 0 0 0 0 0 0 -0.8057 -1.5055 -0.6489 H 0 0 0 0 0 0 3.8517 -2.4225 2.0381 H 0 0 0 0 0 0 -0.3152 0.3888 0.8137 H 0 0 0 0 0 0 0.8898 1.0502 1.9153 H 0 0 0 0 0 0 0.8947 2.4972 -0.0021 H 0 0 0 0 0 0 2.3899 1.5653 -0.1087 H 0 0 0 0 0 0 1.2509 1.7609 -2.1864 H 0 0 0 0 0 0 1.4001 0.2052 -1.7521 H 0 0 0 0 0 0 1 6 2 0 0 0 1 15 1 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 3 1 0 0 0 4 16 1 0 0 0 5 4 2 0 0 0 5 11 1 0 0 0 6 5 1 0 0 0 7 2 1 0 0 0 8 3 1 0 0 0 9 6 1 0 0 0 9 17 1 0 0 0 10 9 2 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 12 18 1 0 0 0 12 19 1 0 0 0 13 12 1 0 0 0 13 20 1 0 0 0 13 21 1 0 0 0 14 13 1 0 0 0 14 22 1 0 0 0 14 23 1 0 0 0 M END > 0.110000 > C7 $$$$ test2_11 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 43 47 0 0 0 0 0 0 0 0999 V2000 -0.9874 0.1670 -1.5398 C 0 0 0 0 0 0 -1.6577 -1.0806 -1.5651 C 0 0 0 0 0 0 -1.3351 -2.1054 -0.6596 C 0 0 0 0 0 0 -0.3518 -1.8274 0.2696 C 0 0 0 0 0 0 0.2449 -0.5815 0.3252 C 0 0 0 0 0 0 -0.0092 0.4254 -0.5818 C 0 0 0 0 0 0 1.2138 -0.5228 1.4563 C 0 0 0 0 0 0 2.3941 0.3970 1.1286 C 0 0 0 0 0 0 1.7744 1.7756 0.7262 C 0 0 0 0 0 0 0.8411 1.6668 -0.5341 C 0 0 0 0 0 0 0.2090 -2.6951 1.1864 O 0 0 0 0 0 0 1.4864 -2.0318 1.5326 C 0 0 0 0 0 0 3.3709 -0.1925 0.1471 C 0 0 0 0 0 0 3.4559 -1.5108 -0.0840 C 0 0 0 0 0 0 2.5671 -2.5490 0.5346 C 0 0 0 0 0 0 3.4211 -3.4877 1.1944 O 0 0 0 0 0 0 0.4937 0.0372 2.7018 C 0 0 0 0 0 0 0.0709 1.5045 2.5101 C 0 0 0 0 0 0 1.1456 2.3374 1.9537 N 0 0 0 0 0 0 -1.8763 -3.3563 -0.6283 O 0 0 0 0 0 0 -2.9182 -3.6289 -1.5546 C 0 0 0 0 0 0 -1.2343 0.9180 -2.2870 H 0 0 0 0 0 0 -2.4110 -1.2260 -2.3334 H 0 0 0 0 0 0 2.9918 0.5514 2.0409 H 0 0 0 0 0 0 2.6010 2.4488 0.4595 H 0 0 0 0 0 0 1.4865 1.6491 -1.4226 H 0 0 0 0 0 0 0.2061 2.5530 -0.6307 H 0 0 0 0 0 0 1.7368 -2.3386 2.5555 H 0 0 0 0 0 0 4.0800 0.4791 -0.3308 H 0 0 0 0 0 0 4.2137 -1.8809 -0.7707 H 0 0 0 0 0 0 2.0935 -3.1005 -0.2872 H 0 0 0 0 0 0 2.8528 -4.2365 1.4481 H 0 0 0 0 0 0 -0.3939 -0.5552 2.9589 H 0 0 0 0 0 0 1.1700 -0.0293 3.5646 H 0 0 0 0 0 0 0.7134 3.7229 1.7992 C 0 0 0 0 0 0 -3.2612 -4.6534 -1.3808 H 0 0 0 0 0 0 -3.7720 -2.9611 -1.3985 H 0 0 0 0 0 0 -2.5543 -3.5705 -2.5857 H 0 0 0 0 0 0 -0.8266 1.5536 1.8810 H 0 0 0 0 0 0 -0.2225 1.8975 3.4917 H 0 0 0 0 0 0 0.4433 4.1451 2.7738 H 0 0 0 0 0 0 1.5261 4.3437 1.4067 H 0 0 0 0 0 0 -0.1533 3.8267 1.1387 H 0 0 0 0 0 0 1 6 1 0 0 0 1 22 1 0 0 0 2 1 2 0 0 0 2 23 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 5 4 1 0 0 0 6 5 2 0 0 0 6 10 1 0 0 0 7 5 1 0 0 0 7 12 1 0 0 0 8 7 1 0 0 0 8 24 1 0 0 0 9 8 1 0 0 0 9 19 1 0 0 0 9 25 1 0 0 0 10 9 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 4 1 0 0 0 12 11 1 0 0 0 12 15 1 0 0 0 12 28 1 0 0 0 13 8 1 0 0 0 13 29 1 0 0 0 14 13 2 0 0 0 14 30 1 0 0 0 15 14 1 0 0 0 15 31 1 0 0 0 16 15 1 0 0 0 16 32 1 0 0 0 17 7 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 17 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 18 1 0 0 0 19 35 1 0 0 0 20 3 1 0 0 0 21 20 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 35 41 1 0 0 0 35 42 1 0 0 0 35 43 1 0 0 0 M END > 0.550000 > C8 $$$$ test2_13 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 34 34 0 0 0 0 0 0 0 0999 V2000 -1.1813 0.6812 1.1413 C 0 0 0 0 0 0 -2.1119 -0.2538 1.5034 N 0 0 0 0 0 0 -2.6929 -1.1021 0.6143 C 0 0 0 0 0 0 -2.0168 -1.3435 -0.5398 N 0 0 0 0 0 0 -1.0853 -0.4803 -1.0476 C 0 0 0 0 0 0 -0.2564 0.2851 -0.0127 C 0 0 0 0 0 0 -1.0988 1.7373 1.7631 O 0 0 0 0 0 0 -3.8153 -1.5582 0.8053 O 0 0 0 0 0 0 -0.9274 -0.3934 -2.2626 O 0 0 0 0 0 0 0.3939 1.5418 -0.6509 C 0 0 0 0 0 0 -0.5884 2.5615 -1.2308 C 0 0 0 0 0 0 0.8328 -0.7144 0.5672 C 0 0 0 0 0 0 1.6653 -0.0900 1.7034 C 0 0 0 0 0 0 1.7773 -1.2818 -0.5277 C 0 0 0 0 0 0 2.6657 -2.4313 -0.0365 C 0 0 0 0 0 0 3.4584 -3.0463 -1.1808 C 0 0 0 0 0 0 -2.7193 0.0262 2.2626 H 0 0 0 0 0 0 -2.5590 -1.8371 -1.2371 H 0 0 0 0 0 0 1.0066 2.0665 0.0913 H 0 0 0 0 0 0 1.0691 1.2453 -1.4619 H 0 0 0 0 0 0 -0.0333 3.4043 -1.6565 H 0 0 0 0 0 0 -1.1985 2.1348 -2.0312 H 0 0 0 0 0 0 -1.2598 2.9647 -0.4684 H 0 0 0 0 0 0 0.3034 -1.5715 1.0071 H 0 0 0 0 0 0 2.2715 -0.8494 2.2072 H 0 0 0 0 0 0 2.3457 0.6810 1.3289 H 0 0 0 0 0 0 1.0350 0.3553 2.4777 H 0 0 0 0 0 0 1.1860 -1.6574 -1.3693 H 0 0 0 0 0 0 2.4191 -0.4848 -0.9214 H 0 0 0 0 0 0 3.3723 -2.0744 0.7196 H 0 0 0 0 0 0 2.0481 -3.2077 0.4291 H 0 0 0 0 0 0 4.0908 -3.8589 -0.8096 H 0 0 0 0 0 0 2.7909 -3.4580 -1.9445 H 0 0 0 0 0 0 4.1053 -2.3009 -1.6544 H 0 0 0 0 0 0 1 6 1 0 0 0 2 1 1 0 0 0 2 17 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 4 18 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 1 2 0 0 0 8 3 2 0 0 0 9 5 2 0 0 0 10 6 1 0 0 0 10 19 1 0 0 0 10 20 1 0 0 0 11 10 1 0 0 0 11 21 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 6 1 0 0 0 12 24 1 0 0 0 13 12 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 12 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 14 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 15 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 M END > 0.120000 > C9 $$$$ test2_14 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 33 33 0 0 0 0 0 0 0 0999 V2000 -4.2438 1.8434 -0.3737 N 0 0 0 0 0 0 -3.1047 1.6391 -0.3767 C 0 0 0 0 0 0 -1.7944 1.4127 -0.4129 N 0 0 0 0 0 0 -1.3536 0.0772 -0.3657 C 0 0 0 0 0 0 -2.2622 -0.8673 -0.7399 N 0 0 0 0 0 0 -1.8858 -2.2466 -0.9472 C 0 0 0 0 0 0 -0.1573 -0.2308 -0.0147 N 0 0 0 0 0 0 0.8058 0.8013 0.3635 C 0 0 0 0 0 0 2.1537 0.1310 0.6296 C 0 0 0 0 0 0 3.3842 1.3769 1.1323 S 0 0 0 0 0 0 4.8124 0.2849 1.4429 C 0 0 0 0 0 0 5.2454 -0.4754 0.2345 C 0 0 0 0 0 0 5.0926 -1.8217 -0.0575 C 0 0 0 0 0 0 5.6513 -1.9784 -1.3015 N 0 0 0 0 0 0 6.1257 -0.7644 -1.7019 C 0 0 0 0 0 0 5.9096 0.1576 -0.7955 N 0 0 0 0 0 0 4.4708 -2.9387 0.6879 C 0 0 0 0 0 0 -1.1470 2.1383 -0.1149 H 0 0 0 0 0 0 -3.0223 -0.5568 -1.3319 H 0 0 0 0 0 0 -2.7787 -2.8444 -1.1536 H 0 0 0 0 0 0 -1.2076 -2.3387 -1.8011 H 0 0 0 0 0 0 -1.4027 -2.6632 -0.0576 H 0 0 0 0 0 0 0.9190 1.5311 -0.4478 H 0 0 0 0 0 0 0.4615 1.3170 1.2683 H 0 0 0 0 0 0 2.0515 -0.6170 1.4231 H 0 0 0 0 0 0 2.4867 -0.3753 -0.2817 H 0 0 0 0 0 0 5.6418 0.9126 1.7860 H 0 0 0 0 0 0 4.5631 -0.3912 2.2670 H 0 0 0 0 0 0 5.7018 -2.8354 -1.8343 H 0 0 0 0 0 0 6.6128 -0.6134 -2.6555 H 0 0 0 0 0 0 4.8357 -3.9077 0.3323 H 0 0 0 0 0 0 4.6990 -2.8680 1.7559 H 0 0 0 0 0 0 3.3834 -2.9177 0.5663 H 0 0 0 0 0 0 2 1 3 0 0 0 3 2 1 0 0 0 3 18 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 5 19 1 0 0 0 6 5 1 0 0 0 6 20 1 0 0 0 6 21 1 0 0 0 6 22 1 0 0 0 7 4 2 0 0 0 8 7 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 8 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 11 1 0 0 0 12 16 1 0 0 0 13 12 2 0 0 0 14 13 1 0 0 0 14 29 1 0 0 0 15 14 1 0 0 0 15 30 1 0 0 0 16 15 2 0 0 0 17 13 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 M END > -1.420000 > C10 $$$$ test2_16 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 35 38 0 0 0 0 0 0 0 0999 V2000 -2.0176 1.3965 1.7431 C 0 0 0 0 0 0 -2.8567 0.4286 2.3015 C 0 0 0 0 0 0 -2.5337 -0.9186 2.1878 C 0 0 0 0 0 0 -1.3861 -1.3116 1.5050 C 0 0 0 0 0 0 -0.5465 -0.3504 0.9137 C 0 0 0 0 0 0 -0.8533 1.0182 1.0530 C 0 0 0 0 0 0 0.0300 2.0234 0.5814 N 0 0 0 0 0 0 1.4055 1.9330 0.5694 C 0 0 0 0 0 0 2.1301 0.7205 1.0104 C 0 0 0 0 0 0 1.8058 -0.4050 0.1452 N 0 0 0 0 0 0 0.6010 -0.8622 0.0947 C 0 0 0 0 0 0 -0.2369 3.3066 0.1294 C 0 0 0 0 0 0 0.8999 3.9434 -0.0674 N 0 0 0 0 0 0 1.9269 3.0845 0.2055 N 0 0 0 0 0 0 0.3469 -1.9891 -0.8620 C 0 0 0 0 0 0 -0.8455 -2.0676 -1.5931 C 0 0 0 0 0 0 -1.0529 -3.1291 -2.4765 C 0 0 0 0 0 0 -0.0698 -4.1050 -2.6406 C 0 0 0 0 0 0 1.1267 -4.0189 -1.9297 C 0 0 0 0 0 0 1.3386 -2.9602 -1.0454 C 0 0 0 0 0 0 -3.5587 -2.1056 2.8921 Cl 0 0 0 0 0 0 -1.5699 3.8648 -0.1983 C 0 0 0 0 0 0 -2.2688 2.4384 1.9227 H 0 0 0 0 0 0 -3.7469 0.7358 2.8466 H 0 0 0 0 0 0 -1.1518 -2.3720 1.4299 H 0 0 0 0 0 0 3.2089 0.9019 0.9451 H 0 0 0 0 0 0 1.9226 0.4878 2.0618 H 0 0 0 0 0 0 -1.6137 -1.3051 -1.5017 H 0 0 0 0 0 0 -1.9772 -3.1911 -3.0457 H 0 0 0 0 0 0 -0.2308 -4.9278 -3.3331 H 0 0 0 0 0 0 1.8988 -4.7716 -2.0688 H 0 0 0 0 0 0 2.2789 -2.8939 -0.5024 H 0 0 0 0 0 0 -1.4727 4.6362 -0.9698 H 0 0 0 0 0 0 -2.2482 3.1009 -0.5891 H 0 0 0 0 0 0 -2.0199 4.3350 0.6806 H 0 0 0 0 0 0 1 23 1 0 0 0 2 1 2 0 0 0 2 24 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 4 25 1 0 0 0 5 4 1 0 0 0 5 11 1 0 0 0 6 1 1 0 0 0 6 5 2 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 8 14 2 0 0 0 9 8 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 9 1 0 0 0 11 10 2 0 0 0 12 7 1 0 0 0 13 12 2 0 0 0 14 13 1 0 0 0 15 11 1 0 0 0 15 20 1 0 0 0 16 15 2 0 0 0 16 28 1 0 0 0 17 16 1 0 0 0 17 29 1 0 0 0 18 17 2 0 0 0 18 30 1 0 0 0 19 18 1 0 0 0 19 31 1 0 0 0 20 19 2 0 0 0 20 32 1 0 0 0 21 3 1 0 0 0 22 12 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > 0.040000 > C11 $$$$ test2_17 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 44 45 0 0 0 0 0 0 0 0999 V2000 -0.4995 -3.2184 0.6041 C 0 0 0 0 0 0 -0.7441 -3.6289 -0.7076 C 0 0 0 0 0 0 0.1243 -3.2215 -1.7200 C 0 0 0 0 0 0 1.2274 -2.4117 -1.4204 C 0 0 0 0 0 0 1.4819 -2.0036 -0.1036 C 0 0 0 0 0 0 0.5999 -2.4113 0.9060 C 0 0 0 0 0 0 2.6576 -1.0982 0.2107 C 0 0 0 0 0 0 3.4411 -1.6128 1.3480 N 0 0 0 0 0 0 4.3002 -2.7732 1.0066 C 0 0 0 0 0 0 4.6945 -3.5785 2.2684 C 0 0 0 0 0 0 5.4393 -4.8278 1.9802 N 0 0 0 0 0 0 6.7876 -4.5372 1.4866 C 0 0 0 0 0 0 5.5246 -5.6410 3.1960 C 0 0 0 0 0 0 4.1477 -0.5633 1.9802 C 0 0 0 0 0 0 5.4938 -0.4908 1.8914 N 0 0 0 0 0 0 6.1249 0.5228 2.5272 C 0 0 0 0 0 0 5.4775 1.4921 3.2700 C 0 0 0 0 0 0 4.0976 1.4139 3.3708 C 0 0 0 0 0 0 3.4286 0.3769 2.7238 C 0 0 0 0 0 0 -1.8536 -4.4132 -0.8640 O 0 0 0 0 0 0 -2.1276 -4.8887 -2.1761 C 0 0 0 0 0 0 -1.1695 -3.5324 1.4006 H 0 0 0 0 0 0 -0.0268 -3.5138 -2.7536 H 0 0 0 0 0 0 1.8895 -2.1052 -2.2274 H 0 0 0 0 0 0 0.7745 -2.1096 1.9365 H 0 0 0 0 0 0 3.3079 -0.9946 -0.6685 H 0 0 0 0 0 0 2.2342 -0.1037 0.4048 H 0 0 0 0 0 0 3.7403 -3.4546 0.3531 H 0 0 0 0 0 0 5.1757 -2.4568 0.4270 H 0 0 0 0 0 0 5.2623 -2.9545 2.9699 H 0 0 0 0 0 0 3.7582 -3.8393 2.7810 H 0 0 0 0 0 0 7.3389 -5.4679 1.3093 H 0 0 0 0 0 0 6.7545 -4.0192 0.5233 H 0 0 0 0 0 0 7.3650 -3.9272 2.1907 H 0 0 0 0 0 0 6.0457 -6.5834 2.9930 H 0 0 0 0 0 0 6.0511 -5.1226 4.0057 H 0 0 0 0 0 0 4.5235 -5.9102 3.5509 H 0 0 0 0 0 0 7.2060 0.5320 2.4198 H 0 0 0 0 0 0 6.0348 2.2811 3.7619 H 0 0 0 0 0 0 3.5431 2.1440 3.9524 H 0 0 0 0 0 0 2.3507 0.2895 2.8153 H 0 0 0 0 0 0 -3.0284 -5.5081 -2.1259 H 0 0 0 0 0 0 -2.3314 -4.0592 -2.8611 H 0 0 0 0 0 0 -1.3112 -5.5171 -2.5471 H 0 0 0 0 0 0 1 6 1 0 0 0 1 22 1 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 3 23 1 0 0 0 4 3 2 0 0 0 4 24 1 0 0 0 5 4 1 0 0 0 6 5 2 0 0 0 6 25 1 0 0 0 7 5 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 9 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 11 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 8 1 0 0 0 14 19 1 0 0 0 15 14 2 0 0 0 16 15 1 0 0 0 16 38 1 0 0 0 17 16 2 0 0 0 17 39 1 0 0 0 18 17 1 0 0 0 18 40 1 0 0 0 19 18 2 0 0 0 19 41 1 0 0 0 20 2 1 0 0 0 21 20 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 M END > 0.500000 > C12 $$$$ test2_18 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 43 45 0 0 0 0 0 0 0 0999 V2000 -0.1918 1.4218 -1.8551 O 0 0 0 0 0 0 -1.1412 0.8751 -1.3220 C 0 0 0 0 0 0 -1.9585 1.5615 -0.5001 O 0 0 0 0 0 0 -1.5410 -0.5661 -1.4538 C 0 0 0 0 0 0 -1.0985 -1.3678 -0.2273 C 0 0 0 0 0 0 -1.8783 -2.7096 -0.1157 C 0 0 0 0 0 0 -0.9632 -3.7704 -0.6196 N 0 0 0 0 0 0 0.3453 -3.2403 -0.6237 C 0 0 0 0 0 0 0.3164 -1.8675 -0.3673 C 0 0 0 0 0 0 1.4874 -1.1150 -0.3162 C 0 0 0 0 0 0 2.7075 -1.7557 -0.5401 C 0 0 0 0 0 0 2.7289 -3.1350 -0.8012 C 0 0 0 0 0 0 1.5478 -3.8849 -0.8510 C 0 0 0 0 0 0 3.9392 -1.1574 -0.5322 O 0 0 0 0 0 0 3.9595 0.2625 -0.4484 C 0 0 0 0 0 0 -1.2780 -5.0964 -0.8879 C 0 0 0 0 0 0 -0.4781 -6.0114 -1.0650 O 0 0 0 0 0 0 -2.7089 -5.4629 -0.9876 C 0 0 0 0 0 0 -3.2210 -6.4404 -0.1266 C 0 0 0 0 0 0 -4.5600 -6.8248 -0.2318 C 0 0 0 0 0 0 -5.3722 -6.2453 -1.2076 C 0 0 0 0 0 0 -4.8556 -5.2922 -2.0874 C 0 0 0 0 0 0 -3.5169 -4.9058 -1.9856 C 0 0 0 0 0 0 -7.0219 -6.7171 -1.3357 Cl 0 0 0 0 0 0 -2.2701 -2.9789 1.3438 C 0 0 0 0 0 0 -1.6008 2.4752 -0.5126 H 0 0 0 0 0 0 -2.6321 -0.5835 -1.5676 H 0 0 0 0 0 0 -1.1250 -0.9601 -2.3887 H 0 0 0 0 0 0 -1.2013 -0.7753 0.6898 H 0 0 0 0 0 0 -2.7928 -2.6882 -0.7147 H 0 0 0 0 0 0 1.4300 -0.0516 -0.1164 H 0 0 0 0 0 0 3.6811 -3.6316 -0.9747 H 0 0 0 0 0 0 1.6026 -4.9476 -1.0589 H 0 0 0 0 0 0 5.0012 0.5870 -0.5309 H 0 0 0 0 0 0 3.4022 0.7178 -1.2741 H 0 0 0 0 0 0 3.5807 0.6036 0.5206 H 0 0 0 0 0 0 -2.5765 -6.9037 0.6175 H 0 0 0 0 0 0 -4.9598 -7.5816 0.4391 H 0 0 0 0 0 0 -5.4858 -4.8595 -2.8603 H 0 0 0 0 0 0 -3.1046 -4.1890 -2.6915 H 0 0 0 0 0 0 -2.8178 -3.9197 1.4454 H 0 0 0 0 0 0 -1.3885 -3.0428 1.9912 H 0 0 0 0 0 0 -2.9144 -2.1781 1.7219 H 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 3 26 1 0 0 0 4 2 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 4 1 0 0 0 5 9 1 0 0 0 5 29 1 0 0 0 6 5 1 0 0 0 6 30 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 8 13 1 0 0 0 9 8 2 0 0 0 10 9 1 0 0 0 10 31 1 0 0 0 11 10 2 0 0 0 12 11 1 0 0 0 12 32 1 0 0 0 13 12 2 0 0 0 13 33 1 0 0 0 14 11 1 0 0 0 15 14 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 7 1 0 0 0 17 16 2 0 0 0 18 16 1 0 0 0 18 23 1 0 0 0 19 18 2 0 0 0 19 37 1 0 0 0 20 19 1 0 0 0 20 38 1 0 0 0 21 20 2 0 0 0 22 21 1 0 0 0 22 39 1 0 0 0 23 22 2 0 0 0 23 40 1 0 0 0 24 21 1 0 0 0 25 6 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > -1.260000 > C13 $$$$ test2_19 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 31 33 0 0 0 0 0 0 0 0999 V2000 -2.1905 -2.4964 -0.0574 C 0 0 0 0 0 0 -2.6324 -3.4201 0.8895 C 0 0 0 0 0 0 -1.7511 -4.3710 1.4044 C 0 0 0 0 0 0 -0.4255 -4.4066 0.9670 C 0 0 0 0 0 0 0.0158 -3.4929 0.0015 C 0 0 0 0 0 0 -0.8667 -2.5277 -0.4979 C 0 0 0 0 0 0 1.4321 -3.5028 -0.4876 C 0 0 0 0 0 0 1.9876 -2.3527 -0.6682 N 0 0 0 0 0 0 3.3616 -2.2913 -1.1367 C 0 0 0 0 0 0 4.2861 -2.7954 0.0045 C 0 0 0 0 0 0 4.2536 -4.1350 0.3070 N 0 0 0 0 0 0 3.3901 -5.0983 -0.2331 C 0 0 0 0 0 0 2.0971 -4.8244 -0.7125 C 0 0 0 0 0 0 1.3499 -5.8451 -1.3240 C 0 0 0 0 0 0 1.8629 -7.1376 -1.3958 C 0 0 0 0 0 0 3.1117 -7.4305 -0.8573 C 0 0 0 0 0 0 3.8703 -6.4144 -0.2718 C 0 0 0 0 0 0 0.9346 -8.3860 -2.1280 Cl 0 0 0 0 0 0 5.0838 -2.0670 0.6000 O 0 0 0 0 0 0 3.7334 -0.9808 -1.5308 O 0 0 0 0 0 0 -2.8742 -1.7470 -0.4483 H 0 0 0 0 0 0 -3.6631 -3.3909 1.2350 H 0 0 0 0 0 0 -2.0960 -5.0786 2.1546 H 0 0 0 0 0 0 0.2511 -5.1377 1.4005 H 0 0 0 0 0 0 -0.5257 -1.7984 -1.2297 H 0 0 0 0 0 0 3.5159 -2.9186 -2.0221 H 0 0 0 0 0 0 5.0379 -4.4281 0.8771 H 0 0 0 0 0 0 0.3603 -5.6409 -1.7277 H 0 0 0 0 0 0 3.5072 -8.4427 -0.9009 H 0 0 0 0 0 0 4.8566 -6.6587 0.1180 H 0 0 0 0 0 0 3.5884 -0.4502 -0.7280 H 0 0 0 0 0 0 1 6 1 0 0 0 1 21 1 0 0 0 2 1 2 0 0 0 2 22 1 0 0 0 3 2 1 0 0 0 3 23 1 0 0 0 4 3 2 0 0 0 4 24 1 0 0 0 5 4 1 0 0 0 6 5 2 0 0 0 6 25 1 0 0 0 7 5 1 0 0 0 7 13 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 9 26 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 11 27 1 0 0 0 12 11 1 0 0 0 12 17 2 0 0 0 13 12 1 0 0 0 14 13 2 0 0 0 14 28 1 0 0 0 15 14 1 0 0 0 16 15 2 0 0 0 16 29 1 0 0 0 17 16 1 0 0 0 17 30 1 0 0 0 18 15 1 0 0 0 19 10 2 0 0 0 20 9 1 0 0 0 20 31 1 0 0 0 M END > 0.610000 > C14 $$$$ test2_20 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 51 54 0 0 0 0 0 0 0 0999 V2000 -0.9766 -3.8532 -0.2567 C 0 0 0 0 0 0 -2.0593 -4.2601 -1.2525 C 0 0 0 0 0 0 -3.1019 -3.1599 -1.4163 C 0 0 0 0 0 0 -2.5009 -1.8989 -1.8427 N 0 0 0 0 0 0 -1.4765 -1.4410 -0.8834 C 0 0 0 0 0 0 -0.3403 -2.5080 -0.6506 C 0 0 0 0 0 0 -0.9254 -0.0922 -1.3430 C 0 0 0 0 0 0 -0.1177 0.0299 -2.4864 C 0 0 0 0 0 0 0.3884 1.2727 -2.8732 C 0 0 0 0 0 0 0.0903 2.4110 -2.1281 C 0 0 0 0 0 0 -0.7184 2.3094 -0.9988 C 0 0 0 0 0 0 -1.2254 1.0678 -0.6104 C 0 0 0 0 0 0 0.6107 -2.0800 0.3960 N 0 0 0 0 0 0 1.9043 -2.7622 0.2938 C 0 0 0 0 0 0 2.8772 -2.2333 1.3125 C 0 0 0 0 0 0 3.2364 -2.9545 2.4384 C 0 0 0 0 0 0 4.1317 -2.4567 3.3764 C 0 0 0 0 0 0 4.7126 -1.2067 3.2291 C 0 0 0 0 0 0 4.3650 -0.4447 2.1116 C 0 0 0 0 0 0 3.4570 -0.9592 1.1660 C 0 0 0 0 0 0 2.7907 -4.2184 2.7405 O 0 0 0 0 0 0 3.1861 -4.4014 4.1186 C 0 0 0 0 0 0 4.3654 -3.4795 4.4210 C 0 0 0 0 0 0 4.8403 0.8048 1.8153 O 0 0 0 0 0 0 5.7290 1.3933 2.7562 C 0 0 0 0 0 0 -1.4200 -3.7799 0.7452 H 0 0 0 0 0 0 -0.2223 -4.6468 -0.2140 H 0 0 0 0 0 0 -1.5996 -4.4847 -2.2232 H 0 0 0 0 0 0 -2.5460 -5.1801 -0.9093 H 0 0 0 0 0 0 -3.8406 -3.4684 -2.1642 H 0 0 0 0 0 0 -3.6515 -3.0124 -0.4788 H 0 0 0 0 0 0 -2.0656 -2.0208 -2.7551 H 0 0 0 0 0 0 -1.9812 -1.2820 0.0808 H 0 0 0 0 0 0 0.1980 -2.6436 -1.5985 H 0 0 0 0 0 0 0.1233 -0.8414 -3.0894 H 0 0 0 0 0 0 1.0126 1.3528 -3.7593 H 0 0 0 0 0 0 0.4827 3.3782 -2.4305 H 0 0 0 0 0 0 -0.9584 3.1973 -0.4198 H 0 0 0 0 0 0 -1.8592 1.0095 0.2721 H 0 0 0 0 0 0 0.7784 -1.0767 0.3048 H 0 0 0 0 0 0 1.7833 -3.8426 0.4243 H 0 0 0 0 0 0 2.3405 -2.6135 -0.7025 H 0 0 0 0 0 0 5.4190 -0.8598 3.9729 H 0 0 0 0 0 0 3.2024 -0.3483 0.3015 H 0 0 0 0 0 0 2.3214 -4.1601 4.7504 H 0 0 0 0 0 0 3.4430 -5.4525 4.2859 H 0 0 0 0 0 0 5.3195 -3.9867 4.2460 H 0 0 0 0 0 0 4.3273 -3.0893 5.4411 H 0 0 0 0 0 0 5.9941 2.3891 2.3880 H 0 0 0 0 0 0 5.2478 1.5164 3.7321 H 0 0 0 0 0 0 6.6537 0.8130 2.8409 H 0 0 0 0 0 0 1 6 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 1 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 2 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 3 1 0 0 0 4 32 1 0 0 0 5 4 1 0 0 0 5 33 1 0 0 0 6 5 1 0 0 0 6 34 1 0 0 0 7 5 1 0 0 0 7 12 2 0 0 0 8 7 1 0 0 0 8 35 1 0 0 0 9 8 2 0 0 0 9 36 1 0 0 0 10 9 1 0 0 0 10 37 1 0 0 0 11 10 2 0 0 0 11 38 1 0 0 0 12 11 1 0 0 0 12 39 1 0 0 0 13 6 1 0 0 0 13 40 1 0 0 0 14 13 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 14 1 0 0 0 15 20 2 0 0 0 16 15 1 0 0 0 17 16 2 0 0 0 17 23 1 0 0 0 18 17 1 0 0 0 18 43 1 0 0 0 19 18 2 0 0 0 20 19 1 0 0 0 20 44 1 0 0 0 21 16 1 0 0 0 22 21 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 22 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 19 1 0 0 0 25 24 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 M END > 0.390000 > C15 $$$$ test2_22 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 45 47 0 0 0 0 0 0 0 0999 V2000 0.6466 -0.5621 1.5744 C 0 0 0 0 0 0 0.4745 -1.6544 2.4183 C 0 0 0 0 0 0 0.7757 -2.9412 1.9655 C 0 0 0 0 0 0 1.2511 -3.1591 0.6626 C 0 0 0 0 0 0 1.4292 -2.0469 -0.1766 C 0 0 0 0 0 0 1.1246 -0.7556 0.2804 C 0 0 0 0 0 0 1.5480 -4.4544 0.1774 N 0 0 0 0 0 0 2.8615 -4.8678 -0.1678 C 0 0 0 0 0 0 3.7337 -4.0743 -0.9496 C 0 0 0 0 0 0 3.4039 -2.7161 -1.5416 C 0 0 0 0 0 0 1.9472 -2.2670 -1.5710 C 0 0 0 0 0 0 3.3646 -6.1019 0.3078 C 0 0 0 0 0 0 4.6563 -6.5498 0.0186 C 0 0 0 0 0 0 5.4980 -5.7663 -0.7512 C 0 0 0 0 0 0 5.0428 -4.5397 -1.2231 C 0 0 0 0 0 0 0.5433 -5.5054 0.4526 C 0 0 0 0 0 0 -0.8555 -5.1261 -0.0617 C 0 0 0 0 0 0 -1.8106 -6.3219 0.0513 C 0 0 0 0 0 0 -3.2105 -5.9862 -0.2612 N 0 0 0 0 0 0 -3.3888 -5.5981 -1.6619 C 0 0 0 0 0 0 -4.0812 -7.1229 0.0509 C 0 0 0 0 0 0 0.4133 0.4395 1.9247 H 0 0 0 0 0 0 0.1102 -1.5081 3.4314 H 0 0 0 0 0 0 0.6526 -3.7733 2.6520 H 0 0 0 0 0 0 1.2602 0.1045 -0.3704 H 0 0 0 0 0 0 4.0026 -1.9671 -1.0052 H 0 0 0 0 0 0 3.7532 -2.7162 -2.5834 H 0 0 0 0 0 0 1.3147 -2.9927 -2.0979 H 0 0 0 0 0 0 1.8760 -1.3338 -2.1437 H 0 0 0 0 0 0 2.7619 -6.7310 0.9570 H 0 0 0 0 0 0 5.0019 -7.5020 0.4109 H 0 0 0 0 0 0 6.5071 -6.0992 -0.9762 H 0 0 0 0 0 0 5.7199 -3.9284 -1.8178 H 0 0 0 0 0 0 0.8154 -6.4273 -0.0782 H 0 0 0 0 0 0 0.5146 -5.7515 1.5211 H 0 0 0 0 0 0 -1.2620 -4.2843 0.5101 H 0 0 0 0 0 0 -0.7729 -4.7999 -1.1051 H 0 0 0 0 0 0 -1.4581 -7.1406 -0.5900 H 0 0 0 0 0 0 -1.7628 -6.6853 1.0864 H 0 0 0 0 0 0 -4.4452 -5.3946 -1.8730 H 0 0 0 0 0 0 -2.8551 -4.6698 -1.8880 H 0 0 0 0 0 0 -3.0461 -6.3766 -2.3530 H 0 0 0 0 0 0 -5.1313 -6.8653 -0.1278 H 0 0 0 0 0 0 -3.8356 -8.0079 -0.5474 H 0 0 0 0 0 0 -4.0032 -7.3896 1.1108 H 0 0 0 0 0 0 1 6 1 0 0 0 1 22 1 0 0 0 2 1 2 0 0 0 2 23 1 0 0 0 3 2 1 0 0 0 3 24 1 0 0 0 4 3 2 0 0 0 5 4 1 0 0 0 5 11 1 0 0 0 6 5 2 0 0 0 6 25 1 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 9 8 2 0 0 0 9 15 1 0 0 0 10 9 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 10 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 8 1 0 0 0 12 30 1 0 0 0 13 12 2 0 0 0 13 31 1 0 0 0 14 13 1 0 0 0 14 32 1 0 0 0 15 14 2 0 0 0 15 33 1 0 0 0 16 7 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 16 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 17 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 19 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 M END > 1.300000 > C16 $$$$ test2_23 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 42 43 0 0 0 0 0 0 0 0999 V2000 0.1163 -3.3211 1.0200 C 0 0 0 0 0 0 -1.2476 -3.6344 0.8886 C 0 0 0 0 0 0 -2.1366 -2.6296 0.5018 C 0 0 0 0 0 0 -1.6683 -1.3404 0.2637 C 0 0 0 0 0 0 -0.3083 -1.0431 0.4048 C 0 0 0 0 0 0 0.6116 -2.0229 0.7847 C 0 0 0 0 0 0 1.9949 -1.8020 0.9393 N 0 0 0 0 0 0 2.7494 -0.6582 0.7489 C 0 0 0 0 0 0 2.2679 0.4878 0.3609 N 0 0 0 0 0 0 3.1036 1.5982 0.1896 C 0 0 0 0 0 0 3.3396 2.4770 1.2510 C 0 0 0 0 0 0 4.1589 3.6040 1.0853 C 0 0 0 0 0 0 4.7379 3.8443 -0.1675 C 0 0 0 0 0 0 4.4847 2.9854 -1.2379 C 0 0 0 0 0 0 3.6634 1.8715 -1.0597 C 0 0 0 0 0 0 4.2412 -0.8366 1.0334 C 0 0 0 0 0 0 -1.7388 -5.0391 1.1304 C 0 0 0 0 0 0 -1.6733 -5.8858 -0.1314 C 0 0 0 0 0 0 4.4289 4.5276 2.2449 C 0 0 0 0 0 0 5.6321 4.0753 3.0581 C 0 0 0 0 0 0 0.8028 -4.1135 1.3107 H 0 0 0 0 0 0 -3.1961 -2.8435 0.3822 H 0 0 0 0 0 0 -2.3592 -0.5565 -0.0362 H 0 0 0 0 0 0 0.0051 -0.0228 0.2075 H 0 0 0 0 0 0 2.4949 -2.6273 1.2411 H 0 0 0 0 0 0 2.8753 2.2730 2.2127 H 0 0 0 0 0 0 5.3818 4.7084 -0.3189 H 0 0 0 0 0 0 4.9222 3.1858 -2.2121 H 0 0 0 0 0 0 3.4550 1.2097 -1.8956 H 0 0 0 0 0 0 4.4677 -1.8635 1.3344 H 0 0 0 0 0 0 4.8219 -0.6130 0.1342 H 0 0 0 0 0 0 4.5472 -0.1713 1.8455 H 0 0 0 0 0 0 -1.1416 -5.5065 1.9228 H 0 0 0 0 0 0 -2.7695 -5.0113 1.5044 H 0 0 0 0 0 0 -2.0352 -6.8984 0.0732 H 0 0 0 0 0 0 -2.2916 -5.4591 -0.9285 H 0 0 0 0 0 0 -0.6471 -5.9617 -0.5067 H 0 0 0 0 0 0 4.5936 5.5471 1.8755 H 0 0 0 0 0 0 3.5430 4.5782 2.8895 H 0 0 0 0 0 0 5.8048 4.7623 3.8925 H 0 0 0 0 0 0 5.4789 3.0723 3.4706 H 0 0 0 0 0 0 6.5393 4.0510 2.4449 H 0 0 0 0 0 0 1 6 1 0 0 0 1 21 1 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 3 22 1 0 0 0 4 3 2 0 0 0 4 23 1 0 0 0 5 4 1 0 0 0 5 24 1 0 0 0 6 5 2 0 0 0 7 6 1 0 0 0 7 25 1 0 0 0 8 7 1 0 0 0 9 8 2 0 0 0 10 9 1 0 0 0 10 15 2 0 0 0 11 10 1 0 0 0 11 26 1 0 0 0 12 11 2 0 0 0 13 12 1 0 0 0 13 27 1 0 0 0 14 13 2 0 0 0 14 28 1 0 0 0 15 14 1 0 0 0 15 29 1 0 0 0 16 8 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 2 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 17 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 12 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 19 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 M END > 1.200000 > C17 $$$$ test2_24 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 36 39 0 0 0 0 0 0 0 0999 V2000 1.2195 -3.6038 0.4585 C 0 0 0 0 0 0 0.4069 -4.4050 1.2038 N 0 0 0 0 0 0 0.6882 -5.6432 0.8423 C 0 0 0 0 0 0 1.6388 -5.6677 -0.1758 N 0 0 0 0 0 0 1.9929 -4.3523 -0.3951 C 0 0 0 0 0 0 2.9772 -3.9474 -1.4166 C 0 0 0 0 0 0 4.2813 -4.4677 -1.0505 N 0 0 0 0 0 0 4.4827 -5.7408 -1.0574 C 0 0 0 0 0 0 3.4664 -6.7883 -1.3999 C 0 0 0 0 0 0 2.1430 -6.7745 -0.9125 C 0 0 0 0 0 0 5.8353 -6.2044 -0.6582 C 0 0 0 0 0 0 6.9526 -5.8158 -1.3959 C 0 0 0 0 0 0 8.2236 -6.2444 -1.0232 C 0 0 0 0 0 0 8.3785 -7.0627 0.0972 C 0 0 0 0 0 0 7.2615 -7.4509 0.8413 C 0 0 0 0 0 0 5.9858 -7.0226 0.4673 C 0 0 0 0 0 0 6.8244 -5.0658 -2.4999 F 0 0 0 0 0 0 1.2875 -7.8489 -1.2089 C 0 0 0 0 0 0 1.7395 -8.9248 -1.9768 C 0 0 0 0 0 0 3.0419 -8.9300 -2.4625 C 0 0 0 0 0 0 3.9028 -7.8722 -2.1828 C 0 0 0 0 0 0 3.5922 -10.2509 -3.4164 Cl 0 0 0 0 0 0 0.1324 -6.8365 1.5342 C 0 0 0 0 0 0 1.2041 -2.5268 0.5675 H 0 0 0 0 0 0 2.6793 -4.2726 -2.4210 H 0 0 0 0 0 0 3.0423 -2.8542 -1.4598 H 0 0 0 0 0 0 9.0846 -5.9388 -1.6097 H 0 0 0 0 0 0 9.3711 -7.3950 0.3930 H 0 0 0 0 0 0 7.3877 -8.0809 1.7192 H 0 0 0 0 0 0 5.1245 -7.3119 1.0635 H 0 0 0 0 0 0 0.2433 -7.8502 -0.9084 H 0 0 0 0 0 0 1.0623 -9.7435 -2.2096 H 0 0 0 0 0 0 4.9139 -7.8967 -2.5834 H 0 0 0 0 0 0 0.8680 -7.6416 1.6169 H 0 0 0 0 0 0 -0.1683 -6.5691 2.5531 H 0 0 0 0 0 0 -0.7576 -7.2049 1.0165 H 0 0 0 0 0 0 1 24 1 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 3 1 0 0 0 4 10 1 0 0 0 5 1 2 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 6 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 9 21 1 0 0 0 10 9 2 0 0 0 11 8 1 0 0 0 11 16 2 0 0 0 12 11 1 0 0 0 13 12 2 0 0 0 13 27 1 0 0 0 14 13 1 0 0 0 14 28 1 0 0 0 15 14 2 0 0 0 15 29 1 0 0 0 16 15 1 0 0 0 16 30 1 0 0 0 17 12 1 0 0 0 18 10 1 0 0 0 18 31 1 0 0 0 19 18 2 0 0 0 19 32 1 0 0 0 20 19 1 0 0 0 21 20 2 0 0 0 21 33 1 0 0 0 22 20 1 0 0 0 23 3 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > 0.360000 > C18 $$$$ test2_25 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 71 72 0 0 0 0 0 0 0 0999 V2000 -2.7123 -5.4501 -0.9854 C 0 0 0 0 0 0 -2.3294 -6.7171 -0.5430 C 0 0 0 0 0 0 -1.1763 -6.8482 0.2374 C 0 0 0 0 0 0 -0.4765 -5.6873 0.6123 C 0 0 0 0 0 0 -0.8506 -4.3886 0.1838 C 0 0 0 0 0 0 -1.9921 -4.3058 -0.6246 C 0 0 0 0 0 0 -0.0209 -3.1460 0.6373 C 0 0 0 0 0 0 -0.8080 -1.7618 0.4319 C 0 0 0 0 0 0 -0.7652 -1.2143 -1.0105 C 0 0 0 0 0 0 -0.3290 -0.6110 1.3454 C 0 0 0 0 0 0 0.2462 -3.2816 2.1065 C 0 0 0 0 0 0 0.4315 -3.3889 3.2489 N 0 0 0 0 0 0 1.3426 -3.0672 -0.1391 C 0 0 0 0 0 0 2.3587 -4.2121 0.0343 C 0 0 0 0 0 0 3.6776 -3.8804 -0.6925 C 0 0 0 0 0 0 4.7267 -4.9054 -0.5122 N 0 0 0 0 0 0 6.0269 -4.3640 -0.9818 C 0 0 0 0 0 0 7.2398 -5.2466 -0.6290 C 0 0 0 0 0 0 8.5513 -4.5625 -0.9429 C 0 0 0 0 0 0 9.1089 -3.6551 -0.0398 C 0 0 0 0 0 0 10.3105 -3.0035 -0.3360 C 0 0 0 0 0 0 10.9893 -3.2518 -1.5368 C 0 0 0 0 0 0 10.4446 -4.1778 -2.4440 C 0 0 0 0 0 0 9.2240 -4.8068 -2.1468 C 0 0 0 0 0 0 12.1391 -2.6021 -1.8956 O 0 0 0 0 0 0 12.7991 -1.8136 -0.9131 C 0 0 0 0 0 0 10.9562 -4.5451 -3.6655 O 0 0 0 0 0 0 12.3688 -4.4715 -3.8344 C 0 0 0 0 0 0 4.3886 -6.1428 -1.2242 C 0 0 0 0 0 0 -3.3378 -8.8127 -0.0934 C 0 0 0 0 0 0 -3.1425 -7.7256 -0.9914 O 0 0 0 0 0 0 -0.7864 -8.1077 0.6094 O 0 0 0 0 0 0 0.5789 -8.2834 0.9740 C 0 0 0 0 0 0 -3.5968 -5.3497 -1.6110 H 0 0 0 0 0 0 0.3839 -5.7896 1.2695 H 0 0 0 0 0 0 -2.3804 -3.3613 -0.9893 H 0 0 0 0 0 0 -1.8612 -1.9250 0.6996 H 0 0 0 0 0 0 0.2070 -0.7632 -1.2387 H 0 0 0 0 0 0 -0.9574 -1.9779 -1.7671 H 0 0 0 0 0 0 -1.5212 -0.4310 -1.1376 H 0 0 0 0 0 0 -0.8530 0.3198 1.0989 H 0 0 0 0 0 0 -0.5438 -0.8144 2.3989 H 0 0 0 0 0 0 0.7442 -0.4257 1.2380 H 0 0 0 0 0 0 1.1379 -2.9933 -1.2150 H 0 0 0 0 0 0 1.8512 -2.1370 0.1470 H 0 0 0 0 0 0 2.5654 -4.3851 1.0961 H 0 0 0 0 0 0 1.9379 -5.1282 -0.3859 H 0 0 0 0 0 0 3.4855 -3.7085 -1.7599 H 0 0 0 0 0 0 4.0371 -2.9291 -0.2787 H 0 0 0 0 0 0 6.0000 -4.1818 -2.0648 H 0 0 0 0 0 0 6.1847 -3.3861 -0.5073 H 0 0 0 0 0 0 7.2214 -5.5030 0.4383 H 0 0 0 0 0 0 7.2019 -6.1980 -1.1718 H 0 0 0 0 0 0 8.6054 -3.4392 0.9007 H 0 0 0 0 0 0 10.6796 -2.2906 0.3935 H 0 0 0 0 0 0 8.8083 -5.5060 -2.8700 H 0 0 0 0 0 0 13.7444 -1.4686 -1.3428 H 0 0 0 0 0 0 12.2069 -0.9286 -0.6597 H 0 0 0 0 0 0 13.0346 -2.4035 -0.0211 H 0 0 0 0 0 0 12.6338 -5.1270 -4.6701 H 0 0 0 0 0 0 12.6708 -3.4571 -4.1100 H 0 0 0 0 0 0 12.9096 -4.8320 -2.9528 H 0 0 0 0 0 0 5.1408 -6.9185 -1.0518 H 0 0 0 0 0 0 3.4515 -6.5721 -0.8576 H 0 0 0 0 0 0 4.2965 -5.9841 -2.3046 H 0 0 0 0 0 0 -4.2956 -9.2792 -0.3448 H 0 0 0 0 0 0 -2.5613 -9.5700 -0.2346 H 0 0 0 0 0 0 -3.3964 -8.4880 0.9514 H 0 0 0 0 0 0 0.7776 -9.3589 1.0088 H 0 0 0 0 0 0 1.2555 -7.8441 0.2330 H 0 0 0 0 0 0 0.7683 -7.8794 1.9734 H 0 0 0 0 0 0 1 6 1 0 0 0 1 34 1 0 0 0 2 1 2 0 0 0 2 31 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 4 35 1 0 0 0 5 4 1 0 0 0 6 5 2 0 0 0 6 36 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 8 37 1 0 0 0 9 8 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 8 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 7 1 0 0 0 12 11 3 0 0 0 13 7 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 13 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 14 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 17 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 19 18 1 0 0 0 19 24 1 0 0 0 20 19 2 0 0 0 20 54 1 0 0 0 21 20 1 0 0 0 21 55 1 0 0 0 22 21 2 0 0 0 23 22 1 0 0 0 24 23 2 0 0 0 24 56 1 0 0 0 25 22 1 0 0 0 26 25 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 26 59 1 0 0 0 27 23 1 0 0 0 28 27 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 29 16 1 0 0 0 29 63 1 0 0 0 29 64 1 0 0 0 29 65 1 0 0 0 30 66 1 0 0 0 30 67 1 0 0 0 30 68 1 0 0 0 31 30 1 0 0 0 32 3 1 0 0 0 33 32 1 0 0 0 33 69 1 0 0 0 33 70 1 0 0 0 33 71 1 0 0 0 M END > -0.700000 > C19 $$$$ test2_26 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 40 42 0 0 0 0 0 0 0 0999 V2000 0.9993 2.8433 0.4684 C 0 0 0 0 0 0 -0.0098 1.9163 0.2743 C 0 0 0 0 0 0 0.3085 0.5972 -0.0722 C 0 0 0 0 0 0 1.6400 0.1521 -0.2414 C 0 0 0 0 0 0 2.6466 1.1157 -0.0273 C 0 0 0 0 0 0 2.3216 2.4432 0.3183 C 0 0 0 0 0 0 4.3823 0.7804 -0.2058 S 0 0 0 0 0 0 4.4116 -0.9891 -0.3625 C 0 0 0 0 0 0 3.2561 -1.7750 -0.5481 C 0 0 0 0 0 0 1.9534 -1.1965 -0.5814 N 0 0 0 0 0 0 5.6922 -1.5768 -0.3218 C 0 0 0 0 0 0 5.8571 -2.9502 -0.4540 C 0 0 0 0 0 0 4.7396 -3.7482 -0.6273 C 0 0 0 0 0 0 3.4655 -3.1683 -0.6709 C 0 0 0 0 0 0 0.8606 -2.0229 -1.1432 C 0 0 0 0 0 0 0.1209 -2.8143 -0.0541 C 0 0 0 0 0 0 -0.9561 -3.7072 -0.6831 C 0 0 0 0 0 0 -1.8179 -4.3669 0.3116 N 0 0 0 0 0 0 -2.9459 -5.0226 -0.3565 C 0 0 0 0 0 0 -1.0879 -5.3465 1.1195 C 0 0 0 0 0 0 0.7634 3.8687 0.7378 H 0 0 0 0 0 0 -1.0499 2.2080 0.3965 H 0 0 0 0 0 0 -0.5349 -0.0757 -0.1857 H 0 0 0 0 0 0 3.1099 3.1774 0.4727 H 0 0 0 0 0 0 6.5755 -0.9556 -0.1857 H 0 0 0 0 0 0 6.8499 -3.3893 -0.4184 H 0 0 0 0 0 0 4.8487 -4.8254 -0.7238 H 0 0 0 0 0 0 2.6373 -3.8590 -0.7872 H 0 0 0 0 0 0 0.1527 -1.4053 -1.7115 H 0 0 0 0 0 0 1.2426 -2.7046 -1.9146 H 0 0 0 0 0 0 0.8334 -3.4201 0.5145 H 0 0 0 0 0 0 -0.3415 -2.1326 0.6684 H 0 0 0 0 0 0 -1.5838 -3.0688 -1.3188 H 0 0 0 0 0 0 -0.4861 -4.4490 -1.3424 H 0 0 0 0 0 0 -3.6221 -5.4722 0.3792 H 0 0 0 0 0 0 -3.5397 -4.2924 -0.9178 H 0 0 0 0 0 0 -2.6168 -5.8062 -1.0487 H 0 0 0 0 0 0 -1.7649 -5.8473 1.8214 H 0 0 0 0 0 0 -0.6067 -6.1138 0.5023 H 0 0 0 0 0 0 -0.3234 -4.8633 1.7355 H 0 0 0 0 0 0 1 6 1 0 0 0 1 21 1 0 0 0 2 1 2 0 0 0 2 22 1 0 0 0 3 2 1 0 0 0 3 23 1 0 0 0 4 3 2 0 0 0 4 10 1 0 0 0 5 4 1 0 0 0 6 5 2 0 0 0 6 24 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 2 0 0 0 9 14 1 0 0 0 10 9 1 0 0 0 11 8 1 0 0 0 11 25 1 0 0 0 12 11 2 0 0 0 12 26 1 0 0 0 13 12 1 0 0 0 13 27 1 0 0 0 14 13 2 0 0 0 14 28 1 0 0 0 15 10 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 15 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 16 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 17 1 0 0 0 19 18 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 18 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > 1.230000 > C20 $$$$ test2_27 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 40 42 0 0 0 0 0 0 0 0999 V2000 1.3712 -4.3662 -0.4672 C 0 0 0 0 0 0 0.8020 -5.5611 -0.9251 C 0 0 0 0 0 0 -0.5191 -5.5847 -1.3367 C 0 0 0 0 0 0 -1.2617 -4.4111 -1.2905 C 0 0 0 0 0 0 -0.6921 -3.2058 -0.8327 C 0 0 0 0 0 0 0.6479 -3.1528 -0.3979 C 0 0 0 0 0 0 1.2409 -1.9384 0.0581 N 0 0 0 0 0 0 0.6593 -0.6412 -0.0558 C 0 0 0 0 0 0 -0.6811 -0.4640 -0.4601 C 0 0 0 0 0 0 -1.7878 -1.8077 -0.8123 S 0 0 0 0 0 0 1.3940 0.5387 0.2027 C 0 0 0 0 0 0 0.8281 1.8121 0.0800 C 0 0 0 0 0 0 -0.4913 1.9614 -0.3096 C 0 0 0 0 0 0 -1.2428 0.8237 -0.5793 C 0 0 0 0 0 0 2.5085 -2.0497 0.8176 C 0 0 0 0 0 0 3.7370 -1.9299 -0.0967 C 0 0 0 0 0 0 5.0259 -2.1044 0.7162 C 0 0 0 0 0 0 6.2438 -1.8466 -0.0692 N 0 0 0 0 0 0 6.4609 -2.8552 -1.1088 C 0 0 0 0 0 0 7.4115 -1.7929 0.8154 C 0 0 0 0 0 0 1.7810 3.2067 0.4137 Cl 0 0 0 0 0 0 2.4165 -4.4225 -0.1827 H 0 0 0 0 0 0 1.4005 -6.4678 -0.9620 H 0 0 0 0 0 0 -0.9704 -6.5059 -1.6941 H 0 0 0 0 0 0 -2.3001 -4.4376 -1.6158 H 0 0 0 0 0 0 2.4388 0.5018 0.4909 H 0 0 0 0 0 0 -0.9382 2.9462 -0.4073 H 0 0 0 0 0 0 -2.2807 0.9436 -0.8853 H 0 0 0 0 0 0 2.5542 -1.2988 1.6173 H 0 0 0 0 0 0 2.5454 -2.9902 1.3831 H 0 0 0 0 0 0 3.6831 -2.6799 -0.8919 H 0 0 0 0 0 0 3.7477 -0.9563 -0.5993 H 0 0 0 0 0 0 4.9888 -1.3890 1.5484 H 0 0 0 0 0 0 5.0549 -3.1081 1.1604 H 0 0 0 0 0 0 7.3921 -2.6541 -1.6511 H 0 0 0 0 0 0 6.5182 -3.8685 -0.6952 H 0 0 0 0 0 0 5.6660 -2.8295 -1.8605 H 0 0 0 0 0 0 8.3165 -1.5524 0.2463 H 0 0 0 0 0 0 7.2943 -0.9990 1.5615 H 0 0 0 0 0 0 7.5748 -2.7407 1.3413 H 0 0 0 0 0 0 1 6 1 0 0 0 1 22 1 0 0 0 2 1 2 0 0 0 2 23 1 0 0 0 3 2 1 0 0 0 3 24 1 0 0 0 4 3 2 0 0 0 4 25 1 0 0 0 5 4 1 0 0 0 5 10 1 0 0 0 6 5 2 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 2 0 0 0 9 14 1 0 0 0 10 9 1 0 0 0 11 8 1 0 0 0 11 26 1 0 0 0 12 11 2 0 0 0 13 12 1 0 0 0 13 27 1 0 0 0 14 13 2 0 0 0 14 28 1 0 0 0 15 7 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 15 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 16 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 17 1 0 0 0 19 18 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 18 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 12 1 0 0 0 M END > 1.060000 > C21 $$$$ test2_29 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 51 54 0 0 0 0 0 0 0 0999 V2000 -0.0944 1.6939 1.1751 N 0 0 0 0 0 0 -1.4940 1.3397 0.8781 C 0 0 0 0 0 0 -1.5848 0.1500 -0.0712 C 0 0 0 0 0 0 -0.8362 0.4345 -1.3610 C 0 0 0 0 0 0 0.5927 0.8703 -1.0602 C 0 0 0 0 0 0 0.6534 2.0482 -0.0605 C 0 0 0 0 0 0 -0.0829 2.7661 2.1775 C 0 0 0 0 0 0 2.1287 2.4210 0.2385 C 0 0 0 0 0 0 2.9401 2.7656 -1.0234 C 0 0 0 0 0 0 4.2040 3.4668 -0.6911 N 0 0 0 0 0 0 4.1678 4.8928 -0.6612 C 0 0 0 0 0 0 5.3470 5.6625 -0.6852 C 0 0 0 0 0 0 6.9746 4.9637 -0.8143 S 0 0 0 0 0 0 6.6646 3.2341 -0.5481 C 0 0 0 0 0 0 5.3735 2.6678 -0.5330 C 0 0 0 0 0 0 5.3106 1.2708 -0.3261 C 0 0 0 0 0 0 6.4539 0.4794 -0.1573 C 0 0 0 0 0 0 7.7093 1.0615 -0.1862 C 0 0 0 0 0 0 7.8127 2.4336 -0.3807 C 0 0 0 0 0 0 2.9527 5.6143 -0.5758 C 0 0 0 0 0 0 2.8966 7.0166 -0.5390 C 0 0 0 0 0 0 4.0796 7.7421 -0.5568 C 0 0 0 0 0 0 5.2951 7.0685 -0.6341 C 0 0 0 0 0 0 1.3014 7.8101 -0.4153 S 0 0 0 0 0 0 1.4242 9.0059 -1.7731 C 0 0 0 0 0 0 -2.0128 1.0641 1.8047 H 0 0 0 0 0 0 -2.0284 2.1982 0.4500 H 0 0 0 0 0 0 -1.1661 -0.7424 0.4109 H 0 0 0 0 0 0 -2.6354 -0.0692 -0.2927 H 0 0 0 0 0 0 -0.8307 -0.4571 -1.9975 H 0 0 0 0 0 0 -1.3508 1.2259 -1.9198 H 0 0 0 0 0 0 1.1560 0.0161 -0.6618 H 0 0 0 0 0 0 1.0608 1.1462 -2.0111 H 0 0 0 0 0 0 0.1731 2.9196 -0.5283 H 0 0 0 0 0 0 0.9172 2.9092 2.5971 H 0 0 0 0 0 0 -0.4376 3.7177 1.7660 H 0 0 0 0 0 0 -0.7187 2.5065 3.0324 H 0 0 0 0 0 0 2.1603 3.2834 0.9121 H 0 0 0 0 0 0 2.6095 1.6010 0.7845 H 0 0 0 0 0 0 3.1432 1.8630 -1.6122 H 0 0 0 0 0 0 2.3369 3.3688 -1.7145 H 0 0 0 0 0 0 4.3631 0.7458 -0.2700 H 0 0 0 0 0 0 6.3524 -0.5911 0.0025 H 0 0 0 0 0 0 8.6020 0.4564 -0.0557 H 0 0 0 0 0 0 8.8030 2.8846 -0.4025 H 0 0 0 0 0 0 2.0026 5.0933 -0.5166 H 0 0 0 0 0 0 4.0789 8.8262 -0.4947 H 0 0 0 0 0 0 6.2145 7.6512 -0.6491 H 0 0 0 0 0 0 0.4511 9.4841 -1.9140 H 0 0 0 0 0 0 2.1571 9.7837 -1.5440 H 0 0 0 0 0 0 1.7015 8.5039 -2.7042 H 0 0 0 0 0 0 1 6 1 0 0 0 2 1 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 2 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 3 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 4 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 5 1 0 0 0 6 34 1 0 0 0 7 1 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 6 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 8 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 9 1 0 0 0 10 15 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 12 23 2 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 14 19 1 0 0 0 15 14 2 0 0 0 16 15 1 0 0 0 16 42 1 0 0 0 17 16 2 0 0 0 17 43 1 0 0 0 18 17 1 0 0 0 18 44 1 0 0 0 19 18 2 0 0 0 19 45 1 0 0 0 20 11 2 0 0 0 20 46 1 0 0 0 21 20 1 0 0 0 22 21 2 0 0 0 22 47 1 0 0 0 23 22 1 0 0 0 23 48 1 0 0 0 24 21 1 0 0 0 25 24 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 M END > 0.240000 > C22 $$$$ test2_30 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 21 20 0 0 0 0 0 0 0 0999 V2000 -3.0893 -2.6507 -0.9180 Cl 0 0 0 0 0 0 -1.5984 -1.7910 -0.4605 C 0 0 0 0 0 0 -0.5631 -1.8892 -1.5781 C 0 0 0 0 0 0 0.7309 -1.3297 -1.2151 N 0 0 0 0 0 0 0.9067 0.0333 -1.0908 C 0 0 0 0 0 0 -0.0438 0.8104 -1.1755 O 0 0 0 0 0 0 2.2084 0.4641 -0.8379 N 0 0 0 0 0 0 3.2165 -0.4790 -0.5385 N 0 0 0 0 0 0 4.2983 0.0242 -0.2209 O 0 0 0 0 0 0 2.4625 1.8963 -0.6784 C 0 0 0 0 0 0 2.1975 2.3640 0.7474 C 0 0 0 0 0 0 2.5277 4.1060 0.9067 Cl 0 0 0 0 0 0 -1.8670 -0.7541 -0.2415 H 0 0 0 0 0 0 -1.2216 -2.2459 0.4610 H 0 0 0 0 0 0 -0.3827 -2.9391 -1.8349 H 0 0 0 0 0 0 -0.9176 -1.3769 -2.4801 H 0 0 0 0 0 0 1.5433 -1.8570 -1.5079 H 0 0 0 0 0 0 3.4879 2.1268 -0.9918 H 0 0 0 0 0 0 1.8051 2.4403 -1.3686 H 0 0 0 0 0 0 1.1557 2.1943 1.0362 H 0 0 0 0 0 0 2.8367 1.8394 1.4640 H 0 0 0 0 0 0 2 1 1 0 0 0 2 13 1 0 0 0 2 14 1 0 0 0 3 2 1 0 0 0 3 15 1 0 0 0 3 16 1 0 0 0 4 3 1 0 0 0 4 17 1 0 0 0 5 4 1 0 0 0 6 5 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 2 0 0 0 10 7 1 0 0 0 10 18 1 0 0 0 10 19 1 0 0 0 11 10 1 0 0 0 11 20 1 0 0 0 11 21 1 0 0 0 12 11 1 0 0 0 M END > -0.520000 > C23 $$$$ test_1 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 26 27 0 0 0 0 0 0 0 0999 V2000 -3.9089 0.0769 -2.7144 C 0 0 0 0 0 0 -4.2099 -0.1677 -1.3770 C 0 0 0 0 0 0 -3.1838 -0.2279 -0.4385 C 0 0 0 0 0 0 -1.8570 -0.0437 -0.8392 C 0 0 0 0 0 0 -1.5321 0.2036 -2.1828 C 0 0 0 0 0 0 -2.5800 0.2615 -3.1153 C 0 0 0 0 0 0 -0.1274 0.3892 -2.5571 C 0 0 0 0 0 0 0.3328 0.5970 -3.8421 C 0 0 0 0 0 0 2.0384 0.7579 -3.8467 S 0 0 0 0 0 0 2.0651 0.5385 -2.1420 C 0 0 0 0 0 0 0.8776 0.3631 -1.5962 N 0 0 0 0 0 0 3.3290 0.5456 -1.3207 C 0 0 0 0 0 0 4.6367 0.7695 -2.0861 C 0 0 0 0 0 0 5.7954 0.7591 -1.1882 N 0 0 0 0 0 0 -4.7095 0.1245 -3.4490 H 0 0 0 0 0 0 -5.2423 -0.3111 -1.0669 H 0 0 0 0 0 0 -3.4102 -0.4184 0.6073 H 0 0 0 0 0 0 -1.0700 -0.0959 -0.0885 H 0 0 0 0 0 0 -2.3910 0.4508 -4.1673 H 0 0 0 0 0 0 -0.2166 0.6612 -4.7686 H 0 0 0 0 0 0 3.2216 1.3263 -0.5560 H 0 0 0 0 0 0 3.3834 -0.4116 -0.7857 H 0 0 0 0 0 0 4.7790 -0.0185 -2.8340 H 0 0 0 0 0 0 4.6154 1.7302 -2.6129 H 0 0 0 0 0 0 6.6455 0.9307 -1.7264 H 0 0 0 0 0 0 5.7237 1.5274 -0.5211 H 0 0 0 0 0 0 1 6 1 0 0 0 1 15 1 0 0 0 2 1 2 0 0 0 2 16 1 0 0 0 3 2 1 0 0 0 3 17 1 0 0 0 4 3 2 0 0 0 4 18 1 0 0 0 5 4 1 0 0 0 6 5 2 0 0 0 6 19 1 0 0 0 7 5 1 0 0 0 7 11 1 0 0 0 8 7 2 0 0 0 8 20 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 2 0 0 0 12 10 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 12 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 13 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 M END > -1.300000 > B1 $$$$ test_2 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 23 24 0 0 0 0 0 0 0 0999 V2000 -2.2934 -0.4732 -1.8798 C 0 0 0 0 0 0 -2.6679 -0.8893 -0.6577 C 0 0 0 0 0 0 -1.6477 -1.0869 0.3622 C 0 0 0 0 0 0 -0.3432 -0.8636 0.1072 C 0 0 0 0 0 0 0.0591 -0.4219 -1.1855 C 0 0 0 0 0 0 -0.9430 -0.2442 -2.1332 N 0 0 0 0 0 0 -0.3282 0.1797 -3.2829 C 0 0 0 0 0 0 1.0181 0.2439 -2.9861 C 0 0 0 0 0 0 1.2446 -0.1340 -1.6807 N 0 0 0 0 0 0 2.1509 0.6485 -3.8653 C 0 0 0 0 0 0 2.7084 2.0222 -3.4812 C 0 0 0 0 0 0 3.8107 2.4256 -4.3600 N 0 0 0 0 0 0 -2.9901 -0.3034 -2.6901 H 0 0 0 0 0 0 -3.7057 -1.0825 -0.4084 H 0 0 0 0 0 0 -1.9698 -1.4229 1.3433 H 0 0 0 0 0 0 0.4191 -1.0102 0.8634 H 0 0 0 0 0 0 -0.8815 0.3944 -4.1856 H 0 0 0 0 0 0 2.9413 -0.1093 -3.7947 H 0 0 0 0 0 0 1.8175 0.6615 -4.9107 H 0 0 0 0 0 0 1.9171 2.7782 -3.5432 H 0 0 0 0 0 0 3.0641 2.0120 -2.4442 H 0 0 0 0 0 0 4.1718 3.3240 -4.0400 H 0 0 0 0 0 0 4.5797 1.7637 -4.2537 H 0 0 0 0 0 0 1 6 1 0 0 0 1 13 1 0 0 0 2 1 2 0 0 0 2 14 1 0 0 0 3 2 1 0 0 0 3 15 1 0 0 0 4 3 2 0 0 0 4 16 1 0 0 0 5 4 1 0 0 0 5 9 2 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 7 17 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 10 8 1 0 0 0 10 18 1 0 0 0 10 19 1 0 0 0 11 10 1 0 0 0 11 20 1 0 0 0 11 21 1 0 0 0 12 11 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 M END > -1.400000 > B2 $$$$ test_3 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 44 45 0 0 0 0 0 0 0 0999 V2000 0.3321 -0.7063 -0.1342 C 0 0 0 0 0 0 -0.3585 0.4911 -0.4050 C 0 0 0 0 0 0 -0.3889 1.5181 0.5670 C 0 0 0 0 0 0 0.2447 1.3543 1.8095 C 0 0 0 0 0 0 0.9076 0.1394 2.0547 C 0 0 0 0 0 0 0.9465 -0.8569 1.1059 C 0 0 0 0 0 0 1.6730 -2.0438 1.6426 C 0 0 0 0 0 0 2.0153 -1.5319 3.0036 C 0 0 0 0 0 0 1.5749 -0.2712 3.2390 N 0 0 0 0 0 0 2.6265 -2.1747 3.8348 O 0 0 0 0 0 0 -2.9503 -0.9196 -1.1711 N 0 0 0 0 0 0 -4.1139 -1.4113 -1.9422 C 0 0 0 0 0 0 -3.6579 -1.8915 -3.3239 C 0 0 0 0 0 0 -4.8308 -2.4457 -4.1301 C 0 0 0 0 0 0 -3.1526 -1.1055 0.2846 C 0 0 0 0 0 0 -2.7099 -2.5136 0.7004 C 0 0 0 0 0 0 -2.6675 -2.6534 2.2208 C 0 0 0 0 0 0 0.1792 2.3876 2.7460 O 0 0 0 0 0 0 0.3511 -1.5146 -0.8533 H 0 0 0 0 0 0 -0.9206 2.4387 0.3675 H 0 0 0 0 0 0 1.0069 -2.9260 1.7180 H 0 0 0 0 0 0 2.5937 -2.2537 1.0636 H 0 0 0 0 0 0 1.7124 0.2488 4.1303 H 0 0 0 0 0 0 -4.5955 -2.2744 -1.4303 H 0 0 0 0 0 0 -4.8951 -0.6223 -2.0372 H 0 0 0 0 0 0 -3.1949 -1.0538 -3.8878 H 0 0 0 0 0 0 -2.8890 -2.6856 -3.1977 H 0 0 0 0 0 0 -4.4742 -2.7843 -5.1261 H 0 0 0 0 0 0 -5.2878 -3.3122 -3.6056 H 0 0 0 0 0 0 -5.6027 -1.6603 -4.2783 H 0 0 0 0 0 0 -2.5450 -0.3787 0.8683 H 0 0 0 0 0 0 -4.2152 -0.9318 0.5712 H 0 0 0 0 0 0 -3.4067 -3.2720 0.2848 H 0 0 0 0 0 0 -1.6975 -2.7182 0.2902 H 0 0 0 0 0 0 -2.3706 -3.6881 2.4940 H 0 0 0 0 0 0 -1.9235 -1.9487 2.6528 H 0 0 0 0 0 0 -3.6674 -2.4431 2.6571 H 0 0 0 0 0 0 0.6696 2.1885 3.6062 H 0 0 0 0 0 0 -2.6252 0.4905 -1.5049 C 0 0 0 0 0 0 -1.1111 0.6530 -1.6980 C 0 0 0 0 0 0 -3.1054 0.8073 -2.4580 H 0 0 0 0 0 0 -3.0034 1.2018 -0.7351 H 0 0 0 0 0 0 -0.8929 1.6575 -2.1204 H 0 0 0 0 0 0 -0.7666 -0.0943 -2.4459 H 0 0 0 0 0 0 1 6 1 0 0 0 1 19 1 0 0 0 2 1 2 0 0 0 2 40 1 0 0 0 3 2 1 0 0 0 3 20 1 0 0 0 4 3 2 0 0 0 5 4 1 0 0 0 5 9 1 0 0 0 6 5 2 0 0 0 7 6 1 0 0 0 7 21 1 0 0 0 7 22 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 9 23 1 0 0 0 10 8 2 0 0 0 12 11 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 12 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 13 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 11 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 15 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 16 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 4 1 0 0 0 18 38 1 0 0 0 39 11 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 40 39 1 0 0 0 40 43 1 0 0 0 40 44 1 0 0 0 M END > -0.430000 > B3 $$$$ test_4 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 43 44 0 0 0 0 0 0 0 0999 V2000 -0.2130 0.3196 -0.9780 C 0 0 0 0 0 0 -0.8331 0.5619 0.2683 C 0 0 0 0 0 0 -0.2089 0.1091 1.4569 C 0 0 0 0 0 0 1.0031 -0.6011 1.4032 C 0 0 0 0 0 0 1.5726 -0.8355 0.1576 C 0 0 0 0 0 0 0.9878 -0.3877 -1.0006 C 0 0 0 0 0 0 1.8296 -0.7810 -2.1705 C 0 0 0 0 0 0 2.9331 -1.4950 -1.4533 C 0 0 0 0 0 0 2.7783 -1.5221 -0.1065 N 0 0 0 0 0 0 3.8846 -2.0068 -2.0105 O 0 0 0 0 0 0 -3.5672 -0.7074 0.2727 N 0 0 0 0 0 0 -4.1540 -1.6570 -0.7017 C 0 0 0 0 0 0 -4.1154 -3.0962 -0.1703 C 0 0 0 0 0 0 -4.5531 -4.0929 -1.2423 C 0 0 0 0 0 0 -4.4276 -0.5356 1.4729 C 0 0 0 0 0 0 -3.7442 -1.1680 2.6876 C 0 0 0 0 0 0 -4.6157 -1.0541 3.9368 C 0 0 0 0 0 0 -0.6523 0.6720 -1.9012 H 0 0 0 0 0 0 -0.6572 0.3094 2.4207 H 0 0 0 0 0 0 1.2916 -1.4777 -2.8437 H 0 0 0 0 0 0 2.2251 0.1052 -2.7054 H 0 0 0 0 0 0 3.4263 -1.9656 0.5768 H 0 0 0 0 0 0 -5.1973 -1.3649 -0.9612 H 0 0 0 0 0 0 -3.5600 -1.6491 -1.6433 H 0 0 0 0 0 0 -3.0795 -3.3387 0.1552 H 0 0 0 0 0 0 -4.7917 -3.2000 0.7046 H 0 0 0 0 0 0 -4.5306 -5.1227 -0.8267 H 0 0 0 0 0 0 -5.5878 -3.8691 -1.5799 H 0 0 0 0 0 0 -3.8663 -4.0509 -2.1148 H 0 0 0 0 0 0 -4.6143 0.5372 1.7078 H 0 0 0 0 0 0 -5.4347 -0.9906 1.3346 H 0 0 0 0 0 0 -3.5278 -2.2390 2.4899 H 0 0 0 0 0 0 -2.7758 -0.6583 2.8692 H 0 0 0 0 0 0 -4.0923 -1.5156 4.8011 H 0 0 0 0 0 0 -4.8179 0.0125 4.1738 H 0 0 0 0 0 0 -5.5803 -1.5843 3.7843 H 0 0 0 0 0 0 1.4834 -0.9553 2.3046 H 0 0 0 0 0 0 -3.2781 0.5915 -0.3809 C 0 0 0 0 0 0 -2.1335 1.3270 0.3350 C 0 0 0 0 0 0 -2.9794 0.4573 -1.4435 H 0 0 0 0 0 0 -4.1856 1.2366 -0.4070 H 0 0 0 0 0 0 -2.4229 1.5183 1.3900 H 0 0 0 0 0 0 -1.9851 2.3198 -0.1413 H 0 0 0 0 0 0 1 6 1 0 0 0 1 18 1 0 0 0 2 1 2 0 0 0 2 39 1 0 0 0 3 2 1 0 0 0 3 19 1 0 0 0 4 3 2 0 0 0 4 37 1 0 0 0 5 4 1 0 0 0 5 9 1 0 0 0 6 5 2 0 0 0 7 6 1 0 0 0 7 20 1 0 0 0 7 21 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 9 22 1 0 0 0 10 8 2 0 0 0 12 11 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 12 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 13 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 11 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 15 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 16 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 38 11 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 39 38 1 0 0 0 39 42 1 0 0 0 39 43 1 0 0 0 M END > 0.250000 > B4 $$$$ test_5 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 22 22 0 0 0 0 0 0 0 0999 V2000 -0.6479 0.6964 -0.9499 C 0 0 0 0 0 0 -1.9126 0.5316 -0.3922 C 0 0 0 0 0 0 -2.1482 -0.5434 0.4554 C 0 0 0 0 0 0 -1.1022 -1.4125 0.7130 C 0 0 0 0 0 0 0.1361 -1.2765 0.1891 N 0 0 0 0 0 0 0.3485 -0.2274 -0.6426 C 0 0 0 0 0 0 1.7366 -0.0729 -1.2093 C 0 0 0 0 0 0 2.6276 0.7418 -0.2670 C 0 0 0 0 0 0 3.9669 0.9136 -0.8471 N 0 0 0 0 0 0 4.8203 1.6931 0.0407 C 0 0 0 0 0 0 -0.4465 1.5328 -1.6120 H 0 0 0 0 0 0 -2.7069 1.2371 -0.6184 H 0 0 0 0 0 0 -3.1220 -0.7005 0.9047 H 0 0 0 0 0 0 -1.2348 -2.2684 1.3684 H 0 0 0 0 0 0 2.1670 -1.0705 -1.3663 H 0 0 0 0 0 0 1.6816 0.4014 -2.1974 H 0 0 0 0 0 0 2.1735 1.7257 -0.0949 H 0 0 0 0 0 0 2.6995 0.2363 0.7044 H 0 0 0 0 0 0 4.3879 -0.0055 -0.9887 H 0 0 0 0 0 0 5.8090 1.8077 -0.4140 H 0 0 0 0 0 0 4.4131 2.6966 0.2004 H 0 0 0 0 0 0 4.9504 1.1998 1.0094 H 0 0 0 0 0 0 1 6 2 0 0 0 1 11 1 0 0 0 2 1 1 0 0 0 2 12 1 0 0 0 3 2 2 0 0 0 3 13 1 0 0 0 4 3 1 0 0 0 4 14 1 0 0 0 5 4 2 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 7 15 1 0 0 0 7 16 1 0 0 0 8 7 1 0 0 0 8 17 1 0 0 0 8 18 1 0 0 0 9 8 1 0 0 0 9 19 1 0 0 0 10 9 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 M END > -0.300000 > B5 $$$$ test_6 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 25 25 0 0 0 0 0 0 0 0999 V2000 -0.7135 0.7333 -0.9490 C 0 0 0 0 0 0 -1.9691 0.5779 -0.3682 C 0 0 0 0 0 0 -2.1923 -0.4856 0.4972 C 0 0 0 0 0 0 -1.1440 -1.3538 0.7481 C 0 0 0 0 0 0 0.0851 -1.2276 0.2009 N 0 0 0 0 0 0 0.2859 -0.1885 -0.6463 C 0 0 0 0 0 0 1.6663 -0.0442 -1.2368 C 0 0 0 0 0 0 2.6069 0.6666 -0.2529 C 0 0 0 0 0 0 3.9360 0.9726 -0.8254 N 0 0 0 0 0 0 4.6806 1.8440 0.0890 C 0 0 0 0 0 0 -0.5218 1.5612 -1.6241 H 0 0 0 0 0 0 -2.7658 1.2821 -0.5894 H 0 0 0 0 0 0 -3.1585 -0.6345 0.9655 H 0 0 0 0 0 0 -1.2668 -2.2006 1.4171 H 0 0 0 0 0 0 2.0380 -1.0466 -1.4784 H 0 0 0 0 0 0 1.6116 0.5079 -2.1833 H 0 0 0 0 0 0 2.1301 1.6128 0.0384 H 0 0 0 0 0 0 2.7084 0.0754 0.6676 H 0 0 0 0 0 0 4.7099 -0.2462 -1.0766 C 0 0 0 0 0 0 5.6522 2.1126 -0.3408 H 0 0 0 0 0 0 4.1423 2.7847 0.2504 H 0 0 0 0 0 0 4.8524 1.3717 1.0631 H 0 0 0 0 0 0 5.7050 0.0040 -1.4625 H 0 0 0 0 0 0 4.8366 -0.8499 -0.1707 H 0 0 0 0 0 0 4.2368 -0.8650 -1.8453 H 0 0 0 0 0 0 1 6 2 0 0 0 1 11 1 0 0 0 2 1 1 0 0 0 2 12 1 0 0 0 3 2 2 0 0 0 3 13 1 0 0 0 4 3 1 0 0 0 4 14 1 0 0 0 5 4 2 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 7 15 1 0 0 0 7 16 1 0 0 0 8 7 1 0 0 0 8 17 1 0 0 0 8 18 1 0 0 0 9 8 1 0 0 0 9 19 1 0 0 0 10 9 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 19 23 1 0 0 0 19 24 1 0 0 0 19 25 1 0 0 0 M END > -0.060000 > B6 $$$$ test_7 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 16 16 0 0 0 0 0 0 0 0999 V2000 0.4780 -1.1003 -1.5950 N 0 0 0 0 0 0 -0.8037 -1.2425 -1.1021 C 0 0 0 0 0 0 -1.3867 -0.0920 -0.6186 C 0 0 0 0 0 0 -0.2982 1.2205 -0.7845 S 0 0 0 0 0 0 0.8581 0.1567 -1.4889 C 0 0 0 0 0 0 2.1946 0.6683 -1.9318 C 0 0 0 0 0 0 3.2698 0.3543 -0.8890 C 0 0 0 0 0 0 4.5860 0.8399 -1.3116 N 0 0 0 0 0 0 -1.2721 -2.2188 -1.1193 H 0 0 0 0 0 0 -2.3701 0.0351 -0.1903 H 0 0 0 0 0 0 2.4519 0.1907 -2.8859 H 0 0 0 0 0 0 2.1560 1.7482 -2.1221 H 0 0 0 0 0 0 3.0146 0.8238 0.0682 H 0 0 0 0 0 0 3.3274 -0.7263 -0.7132 H 0 0 0 0 0 0 5.2733 0.6018 -0.5966 H 0 0 0 0 0 0 4.8773 0.3412 -2.1528 H 0 0 0 0 0 0 1 5 2 0 0 0 2 1 1 0 0 0 2 9 1 0 0 0 3 2 2 0 0 0 3 10 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 6 11 1 0 0 0 6 12 1 0 0 0 7 6 1 0 0 0 7 13 1 0 0 0 7 14 1 0 0 0 8 7 1 0 0 0 8 15 1 0 0 0 8 16 1 0 0 0 M END > -0.420000 > B7 $$$$ test_8 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 44 46 0 0 0 0 0 0 0 0999 V2000 -2.5574 -0.1667 -2.2683 C 0 0 0 0 0 0 -2.6226 0.0895 -0.7585 C 0 0 0 0 0 0 -1.2855 -0.2806 -0.1061 C 0 0 0 0 0 0 -0.1360 0.4595 -0.7761 C 0 0 0 0 0 0 -0.1094 0.2274 -2.2284 N 0 0 0 0 0 0 -1.3745 0.5607 -2.9007 C 0 0 0 0 0 0 1.1190 0.3297 -2.9156 C 0 0 0 0 0 0 2.1244 -0.3662 -2.2704 N 0 0 0 0 0 0 3.5530 -0.4064 -2.5977 C 0 0 0 0 0 0 4.1686 -1.7216 -2.0998 C 0 0 0 0 0 0 5.6720 -1.7746 -2.3565 C 0 0 0 0 0 0 6.3873 -0.5722 -1.7484 C 0 0 0 0 0 0 5.7818 0.7428 -2.2284 C 0 0 0 0 0 0 4.2773 0.7961 -1.9758 C 0 0 0 0 0 0 1.3398 1.1604 -4.3570 S 0 0 0 0 0 0 -3.7649 -0.6242 -0.1044 C 0 0 0 0 0 0 -4.1454 -1.9483 -0.1852 C 0 0 0 0 0 0 -5.2450 -2.0589 0.6197 N 0 0 0 0 0 0 -5.4866 -0.8277 1.1563 C 0 0 0 0 0 0 -4.6110 0.0573 0.7408 N 0 0 0 0 0 0 -2.4566 -1.2426 -2.4641 H 0 0 0 0 0 0 -3.4877 0.1558 -2.7518 H 0 0 0 0 0 0 -2.7829 1.1676 -0.6116 H 0 0 0 0 0 0 -1.3042 -0.0373 0.9634 H 0 0 0 0 0 0 -1.1138 -1.3626 -0.1823 H 0 0 0 0 0 0 -0.2394 1.5421 -0.6268 H 0 0 0 0 0 0 0.8066 0.1784 -0.2987 H 0 0 0 0 0 0 -1.3232 0.2785 -3.9574 H 0 0 0 0 0 0 -1.5127 1.6475 -2.8459 H 0 0 0 0 0 0 1.8052 -1.0239 -1.5734 H 0 0 0 0 0 0 3.6653 -0.3685 -3.6872 H 0 0 0 0 0 0 3.9799 -1.8400 -1.0245 H 0 0 0 0 0 0 3.6825 -2.5714 -2.5944 H 0 0 0 0 0 0 6.0854 -2.6992 -1.9383 H 0 0 0 0 0 0 5.8569 -1.8019 -3.4374 H 0 0 0 0 0 0 6.3231 -0.6251 -0.6546 H 0 0 0 0 0 0 7.4515 -0.6054 -2.0078 H 0 0 0 0 0 0 6.2708 1.5804 -1.7183 H 0 0 0 0 0 0 5.9756 0.8647 -3.3013 H 0 0 0 0 0 0 3.8774 1.7349 -2.3758 H 0 0 0 0 0 0 4.0915 0.8204 -0.8937 H 0 0 0 0 0 0 -3.7420 -2.7911 -0.7284 H 0 0 0 0 0 0 -5.7835 -2.8963 0.7932 H 0 0 0 0 0 0 -6.3058 -0.6388 1.8371 H 0 0 0 0 0 0 1 6 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 1 1 0 0 0 2 23 1 0 0 0 3 2 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 3 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 8 30 1 0 0 0 9 8 1 0 0 0 9 14 1 0 0 0 9 31 1 0 0 0 10 9 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 10 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 11 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 12 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 13 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 7 2 0 0 0 16 2 1 0 0 0 16 20 1 0 0 0 17 16 2 0 0 0 17 42 1 0 0 0 18 17 1 0 0 0 18 43 1 0 0 0 19 18 1 0 0 0 19 44 1 0 0 0 20 19 2 0 0 0 M END > -0.160000 > B8 $$$$ test_9 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 31 33 0 0 0 0 0 0 0 0999 V2000 0.0792 1.6415 2.5497 C 0 0 0 0 0 0 -0.6916 1.0138 3.5262 C 0 0 0 0 0 0 -1.5837 0.0130 3.1621 C 0 0 0 0 0 0 -1.7194 -0.3520 1.8210 C 0 0 0 0 0 0 -0.9672 0.2822 0.8164 C 0 0 0 0 0 0 -0.0334 1.2739 1.1993 C 0 0 0 0 0 0 0.8316 1.9762 0.2339 C 0 0 0 0 0 0 1.4405 1.4322 -0.8337 C 0 0 0 0 0 0 1.3633 0.0241 -1.2623 C 0 0 0 0 0 0 0.1709 -0.7344 -1.1969 C 0 0 0 0 0 0 -1.1034 -0.0738 -0.6656 C 0 0 0 0 0 0 2.5309 -0.5582 -1.7806 C 0 0 0 0 0 0 2.5399 -1.8871 -2.2004 C 0 0 0 0 0 0 1.3814 -2.6484 -2.1057 C 0 0 0 0 0 0 0.2085 -2.0800 -1.6054 C 0 0 0 0 0 0 -2.4109 -0.7911 -1.0563 C 0 0 0 0 0 0 -2.7736 -1.8927 -0.6489 O 0 0 0 0 0 0 -3.2188 -0.1215 -1.9398 N 0 0 0 0 0 0 0.7876 2.4085 2.8547 H 0 0 0 0 0 0 -0.5853 1.2967 4.5700 H 0 0 0 0 0 0 -2.1760 -0.4924 3.9210 H 0 0 0 0 0 0 -2.4221 -1.1478 1.5854 H 0 0 0 0 0 0 1.0097 3.0281 0.4488 H 0 0 0 0 0 0 2.0876 2.0667 -1.4363 H 0 0 0 0 0 0 -1.1862 0.8895 -1.1936 H 0 0 0 0 0 0 3.4527 0.0160 -1.8428 H 0 0 0 0 0 0 3.4532 -2.3300 -2.5877 H 0 0 0 0 0 0 1.3872 -3.6903 -2.4165 H 0 0 0 0 0 0 -0.6707 -2.7168 -1.5365 H 0 0 0 0 0 0 -2.8889 0.6619 -2.4863 H 0 0 0 0 0 0 -4.0376 -0.6180 -2.2674 H 0 0 0 0 0 0 1 6 2 0 0 0 1 19 1 0 0 0 2 1 1 0 0 0 2 20 1 0 0 0 3 2 2 0 0 0 3 21 1 0 0 0 4 3 1 0 0 0 4 22 1 0 0 0 5 4 2 0 0 0 5 11 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 7 23 1 0 0 0 8 7 2 0 0 0 8 24 1 0 0 0 9 8 1 0 0 0 10 9 2 0 0 0 10 15 1 0 0 0 11 10 1 0 0 0 11 25 1 0 0 0 12 9 1 0 0 0 12 26 1 0 0 0 13 12 2 0 0 0 13 27 1 0 0 0 14 13 1 0 0 0 14 28 1 0 0 0 15 14 2 0 0 0 15 29 1 0 0 0 16 11 1 0 0 0 17 16 2 0 0 0 18 16 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > 0 > B9 $$$$ test_10 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 32 35 0 0 0 0 0 0 0 0999 V2000 0.0792 1.6415 2.5497 C 0 0 0 0 0 0 -0.6916 1.0138 3.5262 C 0 0 0 0 0 0 -1.5837 0.0130 3.1621 C 0 0 0 0 0 0 -1.7194 -0.3520 1.8210 C 0 0 0 0 0 0 -0.9672 0.2822 0.8164 C 0 0 0 0 0 0 -0.0334 1.2739 1.1993 C 0 0 0 0 0 0 0.8316 1.9762 0.2339 C 0 0 0 0 0 0 1.4405 1.4322 -0.8337 C 0 0 0 0 0 0 1.3633 0.0241 -1.2623 C 0 0 0 0 0 0 0.1709 -0.7344 -1.1969 C 0 0 0 0 0 0 -1.1034 -0.0738 -0.6656 C 0 0 0 0 0 0 2.5309 -0.5582 -1.7806 C 0 0 0 0 0 0 2.5399 -1.8871 -2.2004 C 0 0 0 0 0 0 1.3814 -2.6484 -2.1057 C 0 0 0 0 0 0 0.2085 -2.0800 -1.6054 C 0 0 0 0 0 0 -2.4109 -0.7911 -1.0563 C 0 0 0 0 0 0 -2.7736 -1.8927 -0.6489 O 0 0 0 0 0 0 -3.2188 -0.1215 -1.9398 N 0 0 0 0 0 0 0.7876 2.4085 2.8547 H 0 0 0 0 0 0 -0.5853 1.2967 4.5700 H 0 0 0 0 0 0 -2.1760 -0.4924 3.9210 H 0 0 0 0 0 0 -2.4221 -1.1478 1.5854 H 0 0 0 0 0 0 -1.1862 0.8895 -1.1936 H 0 0 0 0 0 0 3.4527 0.0160 -1.8428 H 0 0 0 0 0 0 3.4532 -2.3300 -2.5877 H 0 0 0 0 0 0 1.3872 -3.6903 -2.4165 H 0 0 0 0 0 0 -0.6707 -2.7168 -1.5365 H 0 0 0 0 0 0 -2.8889 0.6619 -2.4863 H 0 0 0 0 0 0 -4.0376 -0.6180 -2.2674 H 0 0 0 0 0 0 2.1450 2.3090 -0.0520 O 0 0 0 0 0 0 0.3066 2.6905 -0.1076 H 0 0 0 0 0 0 1.1444 1.9403 -1.5798 H 0 0 0 0 0 0 1 6 2 0 0 0 1 19 1 0 0 0 2 1 1 0 0 0 2 20 1 0 0 0 3 2 2 0 0 0 3 21 1 0 0 0 4 3 1 0 0 0 4 22 1 0 0 0 5 4 2 0 0 0 5 11 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 7 31 1 0 0 0 8 7 1 0 0 0 8 30 1 0 0 0 8 32 1 0 0 0 9 8 1 0 0 0 10 9 2 0 0 0 10 15 1 0 0 0 11 10 1 0 0 0 11 23 1 0 0 0 12 9 1 0 0 0 12 24 1 0 0 0 13 12 2 0 0 0 13 25 1 0 0 0 14 13 1 0 0 0 14 26 1 0 0 0 15 14 2 0 0 0 15 27 1 0 0 0 16 11 1 0 0 0 17 16 2 0 0 0 18 16 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 30 7 1 0 0 0 M END > -0.340000 > B10 $$$$ test_11 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 41 44 0 0 0 0 0 0 0 0999 V2000 0.2036 1.4805 2.3653 C 0 0 0 0 0 0 -0.8426 1.5962 3.2831 C 0 0 0 0 0 0 -2.0821 1.0452 2.9922 C 0 0 0 0 0 0 -2.2794 0.3741 1.7837 C 0 0 0 0 0 0 -1.2308 0.2649 0.8458 C 0 0 0 0 0 0 0.0318 0.8191 1.1285 C 0 0 0 0 0 0 1.1346 0.7756 0.2107 N 0 0 0 0 0 0 1.3345 0.0224 -0.9434 C 0 0 0 0 0 0 0.4696 -1.0300 -1.5340 C 0 0 0 0 0 0 -0.5944 -1.4661 -0.6674 N 0 0 0 0 0 0 -1.5028 -0.4467 -0.4133 C 0 0 0 0 0 0 -2.4668 -0.1841 -1.1183 O 0 0 0 0 0 0 -3.8372 -0.3533 1.5650 Cl 0 0 0 0 0 0 -1.2290 -2.6928 -1.1250 C 0 0 0 0 0 0 2.2667 1.5670 0.3182 C 0 0 0 0 0 0 3.1231 1.3960 -0.6566 N 0 0 0 0 0 0 2.5531 0.4526 -1.4613 C 0 0 0 0 0 0 3.2348 0.0243 -2.6959 C 0 0 0 0 0 0 4.4120 0.5047 -3.1203 N 0 0 0 0 0 0 4.6284 -0.1773 -4.3163 O 0 0 0 0 0 0 3.5560 -1.0021 -4.4913 C 0 0 0 0 0 0 2.6707 -0.9216 -3.5227 N 0 0 0 0 0 0 3.5648 -1.8535 -5.7137 C 0 0 0 0 0 0 2.1692 -1.9396 -6.3300 C 0 0 0 0 0 0 4.0980 -3.2466 -5.3845 C 0 0 0 0 0 0 1.1544 1.9073 2.6744 H 0 0 0 0 0 0 -0.6844 2.1081 4.2305 H 0 0 0 0 0 0 -2.8896 1.1277 3.7168 H 0 0 0 0 0 0 0.0390 -0.6685 -2.4770 H 0 0 0 0 0 0 1.0890 -1.9093 -1.7479 H 0 0 0 0 0 0 -2.0378 -2.9605 -0.4370 H 0 0 0 0 0 0 -1.6522 -2.5523 -2.1253 H 0 0 0 0 0 0 -0.4917 -3.5006 -1.1381 H 0 0 0 0 0 0 2.4187 2.2886 1.1078 H 0 0 0 0 0 0 4.2319 -1.3971 -6.4560 H 0 0 0 0 0 0 2.1902 -2.5238 -7.2562 H 0 0 0 0 0 0 1.4550 -2.4151 -5.6479 H 0 0 0 0 0 0 1.7846 -0.9420 -6.5707 H 0 0 0 0 0 0 4.1380 -3.8704 -6.2838 H 0 0 0 0 0 0 5.1111 -3.1905 -4.9702 H 0 0 0 0 0 0 3.4667 -3.7551 -4.6465 H 0 0 0 0 0 0 1 6 2 0 0 0 1 26 1 0 0 0 2 1 1 0 0 0 2 27 1 0 0 0 3 2 2 0 0 0 3 28 1 0 0 0 4 3 1 0 0 0 5 4 2 0 0 0 5 11 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 8 17 2 0 0 0 9 8 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 2 0 0 0 13 4 1 0 0 0 14 10 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 7 1 0 0 0 15 34 1 0 0 0 16 15 2 0 0 0 17 16 1 0 0 0 18 17 1 0 0 0 18 22 1 0 0 0 19 18 2 0 0 0 20 19 1 0 0 0 21 20 1 0 0 0 22 21 2 0 0 0 23 21 1 0 0 0 23 35 1 0 0 0 24 23 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 23 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > -0.300000 > B11 $$$$ test_12 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 42 45 0 0 0 0 0 0 0 0999 V2000 0.1779 1.5263 2.3493 C 0 0 0 0 0 0 -0.8567 1.6257 3.2819 C 0 0 0 0 0 0 -2.0864 1.0422 3.0166 C 0 0 0 0 0 0 -2.2866 0.3584 1.8160 C 0 0 0 0 0 0 -1.2510 0.2701 0.8596 C 0 0 0 0 0 0 0.0044 0.8519 1.1198 C 0 0 0 0 0 0 1.1050 0.8096 0.1978 N 0 0 0 0 0 0 1.3088 0.0482 -0.9503 C 0 0 0 0 0 0 0.4272 -0.9809 -1.5558 C 0 0 0 0 0 0 -0.6079 -1.4477 -0.6705 N 0 0 0 0 0 0 -1.5322 -0.4482 -0.3933 C 0 0 0 0 0 0 -2.5150 -0.2040 -1.0792 O 0 0 0 0 0 0 -3.8262 -0.4168 1.6318 Cl 0 0 0 0 0 0 -1.2277 -2.6834 -1.1239 C 0 0 0 0 0 0 2.2408 1.5962 0.3065 C 0 0 0 0 0 0 3.1198 1.3868 -0.6399 N 0 0 0 0 0 0 2.5524 0.4386 -1.4401 C 0 0 0 0 0 0 3.2623 -0.0366 -2.6411 C 0 0 0 0 0 0 4.5327 0.2628 -2.9415 N 0 0 0 0 0 0 4.7477 -0.4085 -4.1451 O 0 0 0 0 0 0 3.5774 -1.0440 -4.4524 C 0 0 0 0 0 0 2.6363 -0.8616 -3.5480 N 0 0 0 0 0 0 3.5531 -1.8731 -5.7023 C 0 0 0 0 0 0 2.1294 -1.9839 -6.2523 C 0 0 0 0 0 0 4.1395 -3.2583 -5.4312 C 0 0 0 0 0 0 1.1226 1.9756 2.6444 H 0 0 0 0 0 0 -0.6938 2.1474 4.2226 H 0 0 0 0 0 0 -2.8832 1.1084 3.7542 H 0 0 0 0 0 0 -0.0304 -0.5844 -2.4716 H 0 0 0 0 0 0 1.0376 -1.8521 -1.8215 H 0 0 0 0 0 0 -2.0209 -2.9678 -0.4246 H 0 0 0 0 0 0 -1.6681 -2.5464 -2.1175 H 0 0 0 0 0 0 -0.4770 -3.4786 -1.1512 H 0 0 0 0 0 0 2.3836 2.3368 1.0802 H 0 0 0 0 0 0 4.3591 -1.2198 -6.6897 O 0 0 0 0 0 0 2.1144 -2.5497 -7.1910 H 0 0 0 0 0 0 1.4536 -2.4754 -5.5438 H 0 0 0 0 0 0 1.7196 -0.9925 -6.4811 H 0 0 0 0 0 0 4.1626 -3.8599 -6.3472 H 0 0 0 0 0 0 5.1765 -3.1856 -5.0818 H 0 0 0 0 0 0 3.5636 -3.8017 -4.6740 H 0 0 0 0 0 0 4.3083 -1.7445 -7.5057 H 0 0 0 0 0 0 1 6 2 0 0 0 1 26 1 0 0 0 2 1 1 0 0 0 2 27 1 0 0 0 3 2 2 0 0 0 3 28 1 0 0 0 4 3 1 0 0 0 5 4 2 0 0 0 5 11 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 8 17 2 0 0 0 9 8 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 2 0 0 0 13 4 1 0 0 0 14 10 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 7 1 0 0 0 15 34 1 0 0 0 16 15 2 0 0 0 17 16 1 0 0 0 18 17 1 0 0 0 18 22 1 0 0 0 19 18 2 0 0 0 20 19 1 0 0 0 21 20 1 0 0 0 22 21 2 0 0 0 23 21 1 0 0 0 23 35 1 0 0 0 24 23 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 23 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 35 42 1 0 0 0 M END > -1.340000 > B12 $$$$ test_13 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 43 46 0 0 0 0 0 0 0 0999 V2000 0.1774 1.5345 2.3663 C 0 0 0 0 0 0 -0.8600 1.6504 3.2944 C 0 0 0 0 0 0 -2.0940 1.0778 3.0265 C 0 0 0 0 0 0 -2.2955 0.3888 1.8283 C 0 0 0 0 0 0 -1.2562 0.2823 0.8774 C 0 0 0 0 0 0 0.0032 0.8529 1.1400 C 0 0 0 0 0 0 1.1060 0.7975 0.2206 N 0 0 0 0 0 0 1.3068 0.0318 -0.9267 C 0 0 0 0 0 0 0.4263 -1.0035 -1.5224 C 0 0 0 0 0 0 -0.6206 -1.4501 -0.6405 N 0 0 0 0 0 0 -1.5364 -0.4400 -0.3740 C 0 0 0 0 0 0 -2.5119 -0.1909 -1.0681 O 0 0 0 0 0 0 -3.8446 -0.3665 1.6409 Cl 0 0 0 0 0 0 -1.2503 -2.6837 -1.0847 C 0 0 0 0 0 0 2.2451 1.5791 0.3276 C 0 0 0 0 0 0 3.1165 1.3731 -0.6259 N 0 0 0 0 0 0 2.5465 0.4245 -1.4243 C 0 0 0 0 0 0 3.2564 -0.0449 -2.6285 C 0 0 0 0 0 0 4.5181 0.2828 -2.9349 N 0 0 0 0 0 0 4.7464 -0.3878 -4.1350 O 0 0 0 0 0 0 3.5916 -1.0518 -4.4384 C 0 0 0 0 0 0 2.6442 -0.8835 -3.5359 N 0 0 0 0 0 0 3.5901 -1.8829 -5.6840 C 0 0 0 0 0 0 2.1626 -2.0010 -6.2533 C 0 0 0 0 0 0 4.2055 -3.2565 -5.4149 C 0 0 0 0 0 0 1.1244 1.9787 2.6622 H 0 0 0 0 0 0 -0.6953 2.1779 4.2317 H 0 0 0 0 0 0 -2.8930 1.1569 3.7597 H 0 0 0 0 0 0 -0.0199 -0.6209 -2.4499 H 0 0 0 0 0 0 1.0360 -1.8815 -1.7684 H 0 0 0 0 0 0 -2.0520 -2.9518 -0.3885 H 0 0 0 0 0 0 -1.6819 -2.5530 -2.0828 H 0 0 0 0 0 0 -0.5080 -3.4868 -1.0975 H 0 0 0 0 0 0 2.3948 2.3150 1.1046 H 0 0 0 0 0 0 4.3967 -1.2261 -6.6779 O 0 0 0 0 0 0 2.2071 -2.6368 -7.5383 O 0 0 0 0 0 0 4.2659 -3.8528 -6.3320 H 0 0 0 0 0 0 5.2326 -3.1591 -5.0428 H 0 0 0 0 0 0 3.6294 -3.8191 -4.6720 H 0 0 0 0 0 0 4.1252 -1.6340 -7.5247 H 0 0 0 0 0 0 1.5082 -2.5819 -5.5946 H 0 0 0 0 0 0 1.7223 -1.0089 -6.4041 H 0 0 0 0 0 0 1.2947 -2.6416 -7.8818 H 0 0 0 0 0 0 1 6 2 0 0 0 1 26 1 0 0 0 2 1 1 0 0 0 2 27 1 0 0 0 3 2 2 0 0 0 3 28 1 0 0 0 4 3 1 0 0 0 5 4 2 0 0 0 5 11 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 8 17 2 0 0 0 9 8 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 2 0 0 0 13 4 1 0 0 0 14 10 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 7 1 0 0 0 15 34 1 0 0 0 16 15 2 0 0 0 17 16 1 0 0 0 18 17 1 0 0 0 18 22 1 0 0 0 19 18 2 0 0 0 20 19 1 0 0 0 21 20 1 0 0 0 22 21 2 0 0 0 23 21 1 0 0 0 23 35 1 0 0 0 24 23 1 0 0 0 24 36 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 23 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 35 40 1 0 0 0 36 43 1 0 0 0 M END > -1.820000 > B13 $$$$ test_14 Cerius2 03110214003D 1 1.00000 Structure written by MSI Cerius2 SD Exporter 44 46 0 0 0 0 0 0 0 0999 V2000 -0.4735 1.7910 2.6285 C 0 0 0 0 0 0 -1.1204 1.0569 3.6219 C 0 0 0 0 0 0 -1.5088 -0.2508 3.3687 C 0 0 0 0 0 0 -1.2529 -0.8174 2.1210 C 0 0 0 0 0 0 -0.6177 -0.0846 1.0964 C 0 0 0 0 0 0 -0.2108 1.2418 1.3542 C 0 0 0 0 0 0 0.5417 2.1434 0.3886 C 0 0 0 0 0 0 0.6261 1.7680 -1.0949 C 0 0 0 0 0 0 1.4389 0.5171 -1.3199 C 0 0 0 0 0 0 0.9468 -0.7191 -0.8701 C 0 0 0 0 0 0 -0.3716 -0.7635 -0.2051 C 0 0 0 0 0 0 2.6879 0.5722 -1.9535 C 0 0 0 0 0 0 3.4408 -0.5897 -2.1286 C 0 0 0 0 0 0 2.9570 -1.8130 -1.6682 C 0 0 0 0 0 0 1.7150 -1.8784 -1.0363 C 0 0 0 0 0 0 -1.4350 -1.3120 -0.8353 C 0 0 0 0 0 0 -0.1605 2.8092 2.8549 H 0 0 0 0 0 0 -1.3075 1.5036 4.5947 H 0 0 0 0 0 0 -2.0006 -0.8350 4.1415 H 0 0 0 0 0 0 -1.5458 -1.8518 1.9519 H 0 0 0 0 0 0 1.5610 2.2625 0.7808 H 0 0 0 0 0 0 1.0883 2.6024 -1.6380 H 0 0 0 0 0 0 3.0845 1.5201 -2.3093 H 0 0 0 0 0 0 4.4082 -0.5399 -2.6216 H 0 0 0 0 0 0 3.5464 -2.7161 -1.8018 H 0 0 0 0 0 0 1.3475 -2.8356 -0.6761 H 0 0 0 0 0 0 -1.4889 -1.9539 -2.2004 C 0 0 0 0 0 0 -1.8960 -3.4351 -2.1008 C 0 0 0 0 0 0 -1.9110 -4.1382 -3.3983 N 0 0 0 0 0 0 -2.9398 -3.6137 -4.2986 C 0 0 0 0 0 0 -2.1254 -5.5719 -3.1855 C 0 0 0 0 0 0 -2.4106 -1.2614 -0.3509 H 0 0 0 0 0 0 -2.2284 -1.3944 -2.7846 H 0 0 0 0 0 0 -0.5403 -1.8673 -2.7389 H 0 0 0 0 0 0 -1.1704 -3.9327 -1.4426 H 0 0 0 0 0 0 -2.8755 -3.5197 -1.6100 H 0 0 0 0 0 0 -2.9600 -4.1839 -5.2346 H 0 0 0 0 0 0 -3.9395 -3.6543 -3.8518 H 0 0 0 0 0 0 -2.7268 -2.5792 -4.5849 H 0 0 0 0 0 0 -2.0827 -6.1138 -4.1370 H 0 0 0 0 0 0 -1.3348 -5.9919 -2.5536 H 0 0 0 0 0 0 -3.0925 -5.7791 -2.7127 H 0 0 0 0 0 0 0.0660 3.1331 0.4316 H 0 0 0 0 0 0 -0.3737 1.6499 -1.5309 H 0 0 0 0 0 0 1 6 2 0 0 0 1 17 1 0 0 0 2 1 1 0 0 0 2 18 1 0 0 0 3 2 2 0 0 0 3 19 1 0 0 0 4 3 1 0 0 0 4 20 1 0 0 0 5 4 2 0 0 0 5 11 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 7 21 1 0 0 0 7 43 1 0 0 0 8 7 1 0 0 0 8 22 1 0 0 0 8 44 1 0 0 0 9 8 1 0 0 0 10 9 2 0 0 0 10 15 1 0 0 0 11 10 1 0 0 0 12 9 1 0 0 0 12 23 1 0 0 0 13 12 2 0 0 0 13 24 1 0 0 0 14 13 1 0 0 0 14 25 1 0 0 0 15 14 2 0 0 0 15 26 1 0 0 0 16 11 2 0 0 0 16 32 1 0 0 0 27 16 1 0 0 0 27 33 1 0 0 0 27 34 1 0 0 0 28 27 1 0 0 0 28 35 1 0 0 0 28 36 1 0 0 0 29 28 1 0 0 0 30 29 1 0 0 0 30 37 1 0 0 0 30 38 1 0 0 0 30 39 1 0 0 0 31 29 1 0 0 0 31 40 1 0 0 0 31 41 1 0 0 0 31 42 1 0 0 0 M END > 0.890000 > B14 $$$$