52669092 -OEChem-03282406153D 63 64 0 1 0 0 0 0 0999 V2000 5.8310 -3.2058 0.3585 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7292 1.5666 1.5711 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7207 -1.6960 -1.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7351 1.7240 0.5177 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5342 1.5133 0.8128 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 0.9654 1.3713 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5491 0.2631 -0.4622 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4034 -0.5246 0.6118 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5522 1.4726 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9699 1.8090 2.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6306 0.5712 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2161 0.8971 2.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4165 1.1043 -0.7322 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9161 1.4169 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7782 2.3757 -1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3696 0.1174 1.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2679 2.0454 -2.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8616 3.1733 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6119 -1.0811 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9435 -1.7081 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5690 0.5609 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8476 -3.2022 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2359 -3.7555 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9038 -3.4428 1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 -0.5264 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3556 -1.6957 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0713 0.6759 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5491 -1.6627 -1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2649 0.7091 -1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0039 -0.4603 -1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9587 1.1671 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 2.5044 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6558 2.8600 2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 1.7042 2.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2911 -0.4728 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 0.6492 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 1.2199 3.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1368 -0.1346 2.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7122 0.4985 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8867 3.0097 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 -0.9454 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6706 0.2499 2.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3217 0.6566 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1927 1.4590 -2.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5112 1.4728 -3.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4630 2.9632 -3.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7943 2.6137 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5274 3.5175 0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1072 4.0760 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3738 -1.1663 0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6212 -1.5625 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4549 -3.7466 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9184 -3.6168 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1860 -4.8280 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6695 -3.2540 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8795 -3.1351 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8730 -4.5068 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2308 -2.8903 1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1332 -1.4324 0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5661 1.6259 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1371 -2.5648 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6203 1.6446 -1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9332 -0.4344 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 14 2 0 0 0 0 3 19 2 0 0 0 0 4 21 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 7 43 1 0 0 0 0 8 21 1 0 0 0 0 8 25 1 0 0 0 0 8 59 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 16 21 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 60 1 0 0 0 0 28 30 1 0 0 0 0 28 61 1 0 0 0 0 29 30 2 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > 52669092 > 1.2 > 1 67 132 137 118 128 117 86 102 8 30 123 63 116 54 34 26 105 124 60 141 22 66 83 139 46 113 45 56 76 88 136 144 110 82 32 148 121 126 92 142 36 64 152 140 99 80 85 108 72 51 10 12 75 146 134 95 28 107 133 147 77 100 149 15 23 7 13 49 89 122 65 42 111 103 150 114 129 41 135 91 96 68 74 62 131 20 71 70 35 138 79 4 130 59 120 48 44 78 21 40 9 98 33 3 109 14 47 143 94 50 19 87 101 55 29 69 125 73 145 119 52 11 84 93 57 106 115 151 37 112 31 81 127 97 90 24 2 5 17 6 61 16 53 39 25 38 104 18 43 27 58 > 30 1 -0.18 10 0.3 11 0.27 12 0.27 13 0.36 14 0.57 16 0.33 19 0.57 2 -0.57 20 0.06 21 0.57 25 0.12 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.57 43 0.37 5 -0.66 59 0.37 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.73 8 -0.55 9 0.3 > 12.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 1 8 donor 3 15 17 18 hydrophobe 3 22 23 24 hydrophobe 6 25 26 27 28 29 30 rings 6 5 6 9 10 11 12 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 6 > 0323AAA400000001 > 71.9106 > 50.745 > 10554248 39 15430303704004658632 11103572 155 18339934701570037803 11315621 246 18259981591704674799 11607047 191 17272315465863110081 117089 54 17973167520091412603 12342043 65 18200025287288137785 13673619 4 18271243941084910161 13690498 29 18408599288554734181 13782708 43 18131626781921481944 15064986 266 18413385445944787341 15183329 4 18340487743244552428 15352257 5 18344150284647732642 17134984 74 18410575102982898850 18335252 98 18201438151308875592 18643901 69 18409167736509561863 18927931 339 16917344810117903501 20505436 4 17533213069200956729 21196832 93 18337958999402463602 21599406 157 18261673684397531998 22288116 15 18114188553174680826 23081809 10 16878217576773778856 23559900 14 17988627610774901456 249057 25 16371545051993547136 25269216 80 18040435512343930975 2838139 119 16443342027806297736 4107672 100 18335137553939266925 439807 62 18413108363870248719 484985 159 18060702784772867459 504843 32 13190344595121198529 5104073 3 16773793697497901944 5470011 282 18261113019134330646 58260988 114 18130519604230803003 636775 8 17988373624258349814 6608658 132 16660353771139909429 70634741 139 18410858797818923702 999808 66 17775006803485379486 > 581.72 23.46 4.04 2.02 28.01 3.33 -0.13 17.46 11.26 -8.87 0.31 -0.67 -1.3 1.65 > 1175.225 > 339.8 > 2 5 10 $$$$