6918831 -OEChem-04182419013D 60 62 0 0 0 0 0 0 0999 V2000 -0.7299 3.4553 1.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9773 0.9672 -1.3132 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1959 5.1187 1.1657 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 0.5052 -1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2444 0.2614 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6527 -0.1633 -0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1033 0.1586 -1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5511 -0.4010 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1718 0.9965 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6946 2.3344 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9684 -0.8496 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6297 2.2837 -1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8447 -1.1573 1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4142 0.4162 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2156 -1.2361 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4717 3.5633 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5412 -0.9775 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2220 -1.6681 0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4574 -1.7891 -0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8143 -1.5813 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4113 4.0130 0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0854 -2.0113 1.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6781 -0.9423 0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1771 -2.8021 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9046 -1.5240 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4036 -3.3839 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2674 -2.7448 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8290 -0.8416 2.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7265 1.2699 -2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1868 -0.4029 -2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3097 1.1752 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8122 -0.5087 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0939 0.6121 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 -1.0803 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 0.5189 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0915 -1.1634 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4468 -0.0699 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9032 -1.7447 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3499 3.0734 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9552 -0.2537 1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3508 -1.9120 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2466 1.0765 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -1.8769 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0945 4.3859 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5237 3.4173 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7302 -0.9076 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1116 -2.5605 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5192 -2.8746 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2414 -1.1326 2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0653 -2.3726 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6197 -2.7946 2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4138 -0.0078 1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 -3.3213 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6897 -4.3311 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2199 -3.2091 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2447 5.5230 2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7493 5.5669 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5453 -1.0737 3.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8008 0.2445 1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8664 -1.1574 1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 21 1 0 0 0 0 3 56 1 0 0 0 0 3 57 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 18 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 2 0 0 0 0 14 42 1 0 0 0 0 15 19 2 0 0 0 0 15 43 1 0 0 0 0 16 21 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 2 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 M END > 6918831 > 1.2 > 1 44 33 77 83 95 93 2 62 57 94 85 90 75 48 40 73 42 58 60 39 32 24 46 63 38 89 35 74 100 37 79 10 55 27 88 64 66 52 71 20 84 86 68 87 81 34 4 53 101 19 9 14 99 8 91 51 22 56 43 102 67 18 11 96 65 41 70 25 50 30 47 5 36 97 61 3 28 31 72 80 23 29 15 82 13 69 6 12 92 78 76 49 16 45 17 54 26 59 7 21 98 > 28 1 -0.57 10 -0.18 12 -0.3 14 -0.15 15 -0.15 16 0.24 19 -0.15 2 0.05 21 0.57 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.14 3 -0.8 39 0.15 4 0.26 42 0.15 43 0.15 48 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.37 57 0.37 7 -0.15 > 10 > 9 1 1 acceptor 1 2 cation 1 22 hydrophobe 1 3 donor 3 11 13 18 hydrophobe 3 5 6 8 hydrophobe 5 2 7 9 10 12 rings 6 20 23 24 25 26 27 rings 6 7 9 14 15 17 19 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 006992AF00000001 > 50.943 > 45.775 > 11136131 41 17693096683953404401 11200772 48 11314313862348503576 11456790 92 18263382412051958587 12760667 363 18114181964273141542 12788726 201 18266483016507363484 13140716 1 18342185487766244109 13165054 27 13829857876579689147 13383668 90 14129054824836287515 13540713 4 17701271217929079574 13540713 5 18115325427056022204 14068700 675 18335140920876894900 14150022 121 18131356280565432448 14466204 15 18199486483946685691 14705955 166 17489597722599305306 15131766 46 14045447939627637138 19301679 30 18339092505263793030 21033648 29 16127833910678003127 23523787 8 13551460518655910649 23559900 14 17681272488953090095 23845131 108 17765165968786673841 244849 19 16986612857536244260 3383291 50 18040150743323250370 345986 75 18260819410732493051 406291 66 17967245404545644298 4409770 3 18336262345982093181 5104073 3 17911822450788916491 5219985 9 18337114565433315805 54728670 133 18271524174748364357 6086070 43 18339066208286263407 6201320 82 12174807033845452971 9896288 288 18340486639158259114 9980921 7 13470680451762245762 > 560.4 22.45 4.94 1.63 62.29 6.7 0.52 -29.55 15.5 -6.45 1.78 0.2 0.33 -2.38 > 1180.343 > 318.9 > 2 5 10 $$$$