56667509 -OEChem-04252413423D 59 61 0 1 0 0 0 0 0999 V2000 -3.2274 1.3502 2.0559 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 1.2294 -0.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5599 3.2638 1.1916 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0456 -0.0985 1.2513 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3607 0.9608 0.8300 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0708 1.1388 -0.0976 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7295 1.2282 -0.6923 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3108 -0.3600 0.6033 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9177 -1.6991 1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 0.7878 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 0.8234 1.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2916 -2.8788 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0190 2.2279 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0465 0.6795 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4121 3.5524 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9317 -0.1824 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9266 3.5131 -1.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 2.2119 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1055 -0.0159 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8252 -3.3366 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1796 -3.5113 0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2127 2.2671 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3623 -1.4619 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3823 4.8633 -2.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6909 -1.1245 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2465 -4.4270 -1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6008 -4.6017 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9544 -2.5580 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1190 -2.3899 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8757 3.6074 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1343 -5.0596 -0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -0.3495 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9966 -1.7082 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8351 -1.8310 2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 -0.4403 2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 -0.0103 2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9701 1.7251 2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8659 1.9563 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3880 2.3227 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5727 3.8152 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1664 4.3405 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0169 0.6125 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7527 3.2263 -2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1388 2.7605 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6898 -2.8503 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7542 -3.1644 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4582 -1.6502 0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1525 5.6382 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0411 4.8141 -3.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 5.1656 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6021 -1.0041 -1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6613 -4.7831 -2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2656 -5.0937 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5059 -3.5430 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5813 -3.2411 -1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1594 3.9921 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 4.3055 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7743 3.5205 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6832 -5.9083 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 14 2 0 0 0 0 3 18 2 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 35 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 42 1 0 0 0 0 7 19 1 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 23 2 0 0 0 0 17 24 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 20 45 1 0 0 0 0 21 27 2 0 0 0 0 21 46 1 0 0 0 0 22 30 1 0 0 0 0 23 28 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 29 1 0 0 0 0 25 51 1 0 0 0 0 26 31 2 0 0 0 0 26 52 1 0 0 0 0 27 31 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 56667509 > 1.4 > 1 59 101 153 112 72 91 50 146 53 96 104 37 34 25 54 126 43 118 61 114 100 137 148 121 86 26 35 129 103 128 39 21 147 28 90 152 143 109 144 133 119 63 116 41 156 82 87 158 30 111 127 5 12 157 47 89 150 141 75 73 45 11 99 134 105 102 117 84 113 115 19 136 106 83 85 107 13 135 23 38 60 80 149 88 81 8 151 139 27 142 74 108 155 140 2 66 79 122 93 124 40 22 17 18 78 7 46 67 31 14 42 120 77 48 20 138 97 56 94 125 49 70 55 131 62 132 69 4 29 154 76 9 57 64 71 44 3 68 110 10 65 15 98 130 6 95 24 16 52 32 58 123 92 145 33 51 36 > 39 1 -0.57 10 0.57 11 0.36 12 -0.14 13 0.3 14 0.57 16 0.12 18 0.63 19 0.18 2 -0.57 20 -0.15 21 -0.15 22 0.39 23 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.06 31 -0.15 35 0.37 4 -0.73 42 0.37 45 0.15 46 0.15 47 0.15 5 -0.48 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 59 0.15 6 -0.73 7 -0.63 8 0.36 9 0.14 > 11 > 10 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 donor 1 6 donor 1 7 acceptor 6 12 20 21 26 27 31 rings 6 16 19 23 25 28 29 rings 6 5 7 16 18 19 22 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 0360AD7500000001 > 70.9476 > 50.776 > 10556698 54 16528051461690713253 10675989 125 17689437088031962920 11513181 2 18335981987053431573 12788726 201 18121767585699282251 13583140 156 17987240104188395708 13617811 41 18046072828824306279 13642711 20 17979068284983934949 13690498 29 18126024873099202430 13944108 23 17035279286423187661 14068700 686 17623283183924466105 14117953 113 17980199678212652878 17852330 28 14297201132564087229 17852330 53 8929877912839039997 19958102 18 18341324565945147935 20775438 99 17626061530213397165 21641784 216 17760099805525260732 22393880 68 18199765798359719654 23559900 14 18202006508515112538 3298306 158 18048877399313063023 376196 1 18043531612538685929 4403749 210 17914880162687331368 463206 1 17119167058497838110 5309563 4 17118889985815230298 550186 72 17761496189266626725 6608658 132 17467363647993320556 > 600.43 10.68 7.72 1.62 3.56 3.48 0.28 -10.28 3.06 -6.27 3.96 -1.28 -0.85 2.4 > 1262.974 > 335.1 > 2 5 10 $$$$