56936136 -OEChem-12282222303D 56 55 0 0 0 0 0 0 0999 V2000 2.9118 2.0160 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 2.2703 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2721 0.6029 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8031 1.4303 -1.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7594 0.4230 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 1.7621 -2.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 -0.1020 2.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5437 1.4298 2.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0645 -0.9971 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2067 0.8926 -3.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1157 -0.7295 2.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9580 2.0106 2.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8236 -0.2780 -3.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1523 -2.2248 2.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9322 3.5295 2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0501 -0.8633 -1.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1031 -3.0603 1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 -2.6038 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0210 -2.3690 -1.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1444 -3.1390 -0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 2.2450 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2447 2.7330 0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 2.1013 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3005 3.3320 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 0.3689 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9780 -0.1230 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.3690 -1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 1.5783 -2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0655 1.1257 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3515 0.6534 -0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2611 1.6880 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7524 2.8083 -2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 -0.5072 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0597 -0.4140 3.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0210 1.7494 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9881 1.8402 3.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7988 -1.7216 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1323 -1.1052 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5081 -1.2477 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4696 -0.3868 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4241 -0.3429 3.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0851 1.2406 -4.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5117 1.6161 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4957 1.7008 3.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2098 -0.8241 -3.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2334 -2.6423 3.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4107 3.9552 2.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4265 3.8694 1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9524 3.9256 2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0605 -0.5655 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3836 -0.4274 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1269 -4.1310 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9154 -3.0391 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1312 -1.5324 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8032 -2.8790 -2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2537 -4.2194 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 4 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 5 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 6 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 9 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 10 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 2 0 0 0 0 10 42 1 0 0 0 0 11 14 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 16 1 0 0 0 0 13 45 1 0 0 0 0 14 17 2 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 19 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 2 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 M END > 56936136 > 1.4 > 2 107 19 56 30 131 9 90 42 20 127 108 40 3 75 78 99 88 43 66 23 31 114 113 51 24 27 79 13 86 25 11 65 92 77 32 59 8 41 1 96 63 111 84 119 118 12 52 50 102 62 5 125 44 95 83 48 129 45 16 101 17 49 60 76 120 21 109 57 98 61 55 6 93 37 100 94 28 39 104 81 33 126 115 117 80 106 123 18 87 130 71 110 122 7 97 70 116 38 26 124 121 103 68 89 128 85 35 53 4 105 91 112 69 72 64 58 22 46 47 82 73 54 36 74 15 29 10 34 67 14 > 16 10 -0.29 11 0.14 13 -0.29 14 -0.29 16 0.28 17 -0.29 18 0.28 19 -0.29 20 -0.29 42 0.15 45 0.15 46 0.15 52 0.15 55 0.15 56 0.15 6 0.14 > 14 > 3 1 15 hydrophobe 1 9 hydrophobe 5 7 8 11 12 14 hydrophobe > 20 > 0 > 0 > 3 > 0 > 0 > 1 > 1 > 0364C6C800000002 > 4.1153 > 15.224 > 12156800 1 15910195380210310549 14251757 17 17974252651861576454 15003188 3 10743474105897403923 19930381 70 16381409071633858110 35225 105 17768292129082538357 > 411.59 5.97 4.28 3.91 10.81 0.96 0.94 -2.39 -1.83 -2.64 -1.33 -3.92 -0.93 -2.84 > 754.725 > 258.4 > 2 5 10 $$$$