51741195 -OEChem-04242405593D 65 67 0 1 0 0 0 0 0999 V2000 -0.9894 1.1320 2.0683 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 -2.7589 0.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -3.2171 1.2439 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4737 -0.8547 1.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0426 -1.1428 0.8189 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6665 1.9258 -0.0083 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0797 0.0942 0.0781 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3053 0.6471 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0746 -1.3081 1.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 1.0800 0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0518 0.2509 -1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8351 1.5676 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0276 -2.1378 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5324 2.9736 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 0.7750 -1.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 4.2984 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2779 -1.9106 1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8577 1.6954 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1112 2.0918 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5064 -0.7344 -2.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1027 -1.8827 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1971 4.8188 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2229 2.2542 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6312 -1.7877 1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2840 -1.2511 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9289 -2.2830 -1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5244 6.1684 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2576 -2.6135 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2423 -3.1822 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2917 -1.0198 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9367 -2.0518 -2.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1182 -1.4201 -2.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7121 -0.2171 1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5597 -0.0558 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 -0.3915 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 -2.0292 2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3019 1.9054 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 1.8196 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9776 2.6706 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3416 3.0781 -0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9134 0.4674 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0005 4.1800 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 5.0388 1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5148 2.8053 1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9864 -1.5666 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8144 -0.2312 -2.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3069 -1.1749 -2.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 4.9160 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4567 4.1098 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1084 -1.1783 2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3191 3.2516 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4407 2.3556 -1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9734 1.5977 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0195 -2.7877 -1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2412 6.9167 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1018 6.5226 -1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2881 6.0985 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3164 -2.7728 0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2158 -3.8702 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2352 -0.5358 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8025 -2.3659 -3.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9023 -1.2411 -2.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8290 0.7247 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5612 -0.8933 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6882 0.0368 2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 17 1 0 0 0 0 2 29 1 0 0 0 0 3 13 2 0 0 0 0 4 25 1 0 0 0 0 4 33 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 19 2 0 0 0 0 12 37 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 16 22 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 24 2 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 28 1 0 0 0 0 24 50 1 0 0 0 0 25 30 2 0 0 0 0 26 31 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > 51741195 > 1.2 > 5 66 117 76 79 99 33 53 61 70 58 85 21 97 129 47 134 16 86 118 89 108 6 67 60 3 38 93 45 138 96 101 17 130 140 116 42 54 74 44 1 31 133 15 28 29 77 120 124 55 22 40 12 131 111 104 88 57 19 112 65 100 4 137 52 110 102 25 98 71 90 37 132 91 51 73 135 56 39 8 143 63 7 103 115 142 94 13 82 43 84 83 109 48 68 114 11 141 80 107 18 126 2 72 75 95 32 92 26 144 41 127 81 105 30 46 64 136 123 62 78 20 10 35 50 87 122 113 125 139 14 23 34 128 49 121 59 106 119 36 24 27 69 9 > 41 1 -0.57 10 0.57 11 -0.14 12 -0.15 13 0.54 14 0.3 15 -0.15 17 -0.04 18 -0.14 19 -0.15 2 -0.28 20 0.14 21 0.09 23 0.14 24 -0.15 25 0.08 26 -0.15 28 -0.15 29 -0.01 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 37 0.15 38 0.37 4 -0.36 41 0.15 44 0.15 5 -0.66 50 0.15 54 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 7 0.5 8 -0.14 9 0.48 > 12 > 9 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 5 2 17 24 28 29 rings 6 21 25 26 30 31 32 rings 6 8 11 12 15 18 19 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0315820B00000005 > 90.6981 > 45.672 > 10006869 2 18338246955679749569 10675989 125 18336528448690102261 10930396 42 17479416452092839152 1100329 8 18048321037923597138 11578080 2 17676759882335812102 12422481 6 17911265840022276875 12553582 1 18266455584672348737 12788726 201 18343022190033525449 13140716 1 18191033304665033689 133893 2 17748828493191817186 13911987 19 17827933032897811612 20600515 1 17908719658370313652 21421861 104 18341061752285086834 23419403 2 17039155326992948866 23559900 14 18120380006752311068 266924 87 18409447024867922828 350125 39 18263375689183220313 4066623 53 18054755508929703205 5895379 119 18199185075436092606 7164475 11 18340475690806430876 > 645.69 8.13 6.08 1.97 1.25 10.19 -0.59 -2.44 -1.27 -0.68 -0.47 -1.11 -1.01 -1.95 > 1374.092 > 360.1 > 2 5 10 $$$$