51741195 -OEChem-05241311143D 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 > 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 $$$$