18771266 -OEChem-04192421193D 70 74 0 0 0 0 0 0 0999 V2000 2.5987 1.0713 -1.3385 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9894 0.4730 -2.2403 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 -2.8481 0.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3236 -1.6422 1.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0408 0.9880 -1.3522 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1128 -1.2422 -1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2457 -0.8440 -1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2781 0.5354 -1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 -0.1010 -1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6127 -2.6325 -1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4121 -1.7520 -1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3038 1.5306 -1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3135 -0.0243 -1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3853 2.3388 -1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 2.8350 -1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8101 -3.2600 -2.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 3.2645 -1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1279 -0.5725 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8703 -2.0522 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9838 -0.1013 1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0490 -1.5823 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 2.0094 -0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0348 0.9474 1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7609 -0.6398 2.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8261 -2.1206 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6028 1.2780 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6820 -1.6494 1.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5255 -3.2148 1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4281 2.2846 1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7280 0.6188 1.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7683 1.0401 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5024 0.8356 1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5148 3.2931 1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8148 1.6273 2.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -4.0895 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 2.9643 2.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8333 0.3600 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5676 0.1556 1.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7329 -0.0823 1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5448 -2.7058 -0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9053 -3.2555 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 -2.7078 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2563 -1.3322 -1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4336 2.6076 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 3.6361 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8756 -3.2675 -3.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 -4.2930 -2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 -2.7043 -3.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 4.3232 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1693 -1.9620 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 2.7196 -1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9697 2.5841 0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6624 -0.2855 3.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5425 -2.9075 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2868 -2.0690 2.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7719 -3.7682 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8077 -2.3138 1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4422 2.5582 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4064 -0.4185 1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8578 1.3775 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5978 1.0097 1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8203 4.3344 1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2029 1.3712 2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1823 -4.3913 2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4983 -3.5570 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4744 -4.9875 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4964 3.7494 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7404 0.1736 -0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4886 -0.1909 2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5615 -0.6133 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 22 1 0 0 0 0 2 13 2 0 0 0 0 3 19 1 0 0 0 0 3 28 1 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 19 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 15 2 0 0 0 0 13 18 1 0 0 0 0 14 17 2 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 27 1 0 0 0 0 24 53 1 0 0 0 0 25 27 2 0 0 0 0 25 54 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 55 1 0 0 0 0 28 35 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 33 1 0 0 0 0 29 58 1 0 0 0 0 30 34 2 0 0 0 0 30 59 1 0 0 0 0 31 37 1 0 0 0 0 31 60 1 0 0 0 0 32 38 2 0 0 0 0 32 61 1 0 0 0 0 33 36 2 0 0 0 0 33 62 1 0 0 0 0 34 36 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 37 39 2 0 0 0 0 37 68 1 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 M END > 18771266 > 1.2 > 1 49 2 42 35 16 22 44 41 5 19 11 39 21 28 48 9 14 40 4 12 17 33 27 7 30 34 18 31 45 15 43 29 3 47 20 37 24 6 36 38 26 23 46 8 32 13 25 10 > 52 1 -0.36 10 0.18 11 0.24 12 0.12 13 0.57 14 -0.18 15 -0.15 17 -0.15 18 0.09 19 0.66 2 -0.57 21 -0.15 22 0.42 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 0.28 29 -0.15 3 -0.43 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 44 0.15 45 0.15 49 0.15 5 0.33 50 0.15 53 0.15 54 0.15 55 0.15 58 0.15 59 0.15 6 -0.18 60 0.15 61 0.15 62 0.15 63 0.15 67 0.15 68 0.15 69 0.15 7 -0.18 70 0.15 8 -0.2 9 -0.24 > 11 > 10 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 4 acceptor 1 5 cation 5 5 6 7 8 9 rings 6 18 20 21 24 25 27 rings 6 23 29 30 33 34 36 rings 6 26 31 32 37 38 39 rings 6 5 8 12 14 15 17 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 011E6D4200000001 > 108.2707 > 50.847 > 1100329 8 17841441624461676981 11595378 159 17988645172647663288 12422481 6 18266180539451668296 13140716 1 18050854621603738861 13782708 43 16226043448220899272 14028597 1 18272661168359742048 14415361 192 18060139851308856193 14840074 17 18408887373380728652 14950920 106 18265612078834018202 19319366 153 18050297156608358319 20721686 56 18188474775915427398 22223350 30 17837490022183585099 23569914 2 14546749241745818554 3459 110 18265051328198673080 392239 28 17845942938902942353 460360 51 18192992626233275644 469060 322 18261115166644858644 56638632 33 18409165545849849283 9896288 288 18058183755487256545 > 774.14 13.39 4.25 2.54 12.8 1.28 -0.15 4.57 -6.2 0.76 -0.31 -1.44 -0.24 -2.27 > 1703.732 > 416.9 > 2 5 10 $$$$