70458379 -OEChem-04192404073D 77 79 0 1 0 0 0 0 0999 V2000 -4.2847 -1.9504 -2.2007 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5084 -2.0556 1.8171 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 3.7057 -1.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0422 -2.6249 -3.2383 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1762 -1.0821 -2.5439 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2757 -0.0668 0.0786 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1320 -0.0736 0.0488 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3932 -1.1526 -1.1546 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 0.5199 -0.0347 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0318 0.5781 1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0051 0.0646 -1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0204 1.8994 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0056 -0.4871 -0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4109 -0.0648 1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3826 -0.5964 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 2.6703 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -1.8648 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 3.0192 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5252 -0.2037 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 -1.8060 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1647 3.8639 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6319 -3.1976 2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2731 0.3811 -0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1662 -0.9177 1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2880 3.2007 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6619 0.2519 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5551 -1.0467 1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3029 -0.4619 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8339 1.9077 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3549 0.9825 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8262 1.6202 1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8680 -0.2301 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3392 0.4077 2.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8600 -0.5175 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6717 -3.2121 -1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8255 -1.4605 2.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 0.6761 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 0.4721 2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1748 1.6506 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2053 1.1084 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4634 -0.4067 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 1.7941 -1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7464 2.5577 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2699 -0.6256 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0172 -0.0631 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2943 -1.0917 1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.5073 2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9093 -0.4181 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 -1.6834 -0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0307 2.1010 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1273 3.6027 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8654 -2.3765 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8085 -2.4763 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1328 3.5706 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0857 2.0988 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5228 -1.3153 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1601 -1.2213 2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 4.1220 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9429 4.8178 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3412 -3.6983 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 -3.1351 3.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3532 -3.8183 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7940 0.9537 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6150 -1.3981 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2447 0.7099 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0543 -1.6051 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3843 -0.5623 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3708 1.2115 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4413 2.3201 2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3150 0.2061 3.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1476 -1.7463 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -3.8234 -1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1634 -2.7458 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5055 -3.8337 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3848 -2.3177 3.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5143 -0.8127 2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4086 -0.9126 3.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 35 1 0 0 0 0 2 34 1 0 0 0 0 2 36 1 0 0 0 0 3 25 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 32 1 0 0 0 0 8 71 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 17 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 21 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 25 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 26 1 0 0 0 0 23 63 1 0 0 0 0 24 27 2 0 0 0 0 24 64 1 0 0 0 0 25 29 1 0 0 0 0 26 28 2 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 68 1 0 0 0 0 31 33 2 0 0 0 0 31 69 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 70 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 M END > 70458379 > 1.6 > 2 6 57 133 3 28 45 125 118 25 121 53 130 94 135 104 112 109 93 95 73 98 8 39 33 47 131 87 4 80 86 123 101 84 96 13 44 22 1 100 75 5 61 110 7 65 64 102 115 23 128 17 69 97 111 62 132 52 50 49 85 103 38 72 88 129 106 40 15 16 10 136 51 37 63 26 99 42 77 48 114 29 134 46 60 19 58 113 105 78 35 43 76 81 67 117 27 107 55 83 90 119 41 59 91 120 68 11 124 127 116 14 108 71 122 9 70 12 54 92 66 30 34 89 74 31 56 18 20 36 21 24 126 82 79 32 > 38 1 1.33 10 0.27 11 0.27 14 0.37 15 0.37 19 0.1 2 -0.33 21 0.06 23 -0.15 24 -0.15 25 0.42 26 -0.15 27 -0.15 28 -0.15 29 0.09 3 -0.57 30 -0.15 31 -0.15 32 0.2 33 -0.15 34 0.1 35 0.11 36 0.23 4 -0.65 5 -0.65 6 -0.81 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.84 70 0.15 71 0.42 8 -0.76 9 0.27 > 15.2 > 12 1 22 hydrophobe 1 3 acceptor 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 8 donor 4 12 16 18 21 hydrophobe 6 19 23 24 26 27 28 rings 6 29 30 31 32 33 34 rings 6 6 7 10 11 14 15 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 04331C0B00000002 > 96.7739 > 60.915 > 10010297 198 18118955889285060738 100830 39 18187370938912518058 10119406 146 18261400988645587186 10670039 82 18334855008834763107 11135926 11 16878223061357072584 11434127 23 17631445674765545981 12104220 1 18259987080261376582 12106331 60 18260543424618621617 12559416 138 18335414673371383187 13692115 27 17461442713458369386 13782708 43 17988636398847024946 13947920 75 18408317792156142466 14279260 333 18333731303920719042 14856354 85 18341893029977707966 15021287 119 18040158422444388548 15183329 4 18410004456047266806 15264996 163 18334851724139537645 15274700 256 18260272993326798184 15328829 1 17313105268098699090 16989713 51 18201430389707048652 18608769 82 18060414708347071908 21792965 169 18114191848179657582 21796203 349 18122374455972467865 3383291 50 18260274074646285466 54039377 194 18260274079156867443 9896288 288 18269844116712282593 9953998 17 17418379086219537457 > 716.01 22.78 3.83 2.34 54.23 2.34 -0.54 -8.5 2.49 -7.39 -0.13 -4.61 -1.87 -1.28 > 1442.383 > 422.2 > 2 5 10 $$$$