16759115 -OEChem-04252406543D 49 50 0 1 0 0 0 0 0999 V2000 5.6722 0.8578 1.8976 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3666 -0.3349 -1.8013 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.1971 0.3239 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7923 -1.1859 0.3499 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6175 1.5111 0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6230 -3.0625 -0.4731 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7885 1.7510 -0.3714 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3195 -2.3655 1.6107 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3142 2.0634 -2.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 1.1774 0.7739 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6923 -0.2024 1.3762 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2666 1.5204 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9228 1.0906 1.4028 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6209 -0.6249 2.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5726 -0.0162 2.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2515 0.8392 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6478 -2.2210 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5536 1.8017 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3389 0.6326 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6341 0.3845 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4706 -4.2118 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7731 0.5070 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7559 0.0189 -1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8869 2.0343 -1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3281 -5.0377 -1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0339 0.2640 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0169 -0.2241 -2.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1559 -0.1015 -1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1780 1.9372 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5068 1.9508 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6428 -0.1101 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0011 2.5160 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1167 0.8102 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9341 2.0442 1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8306 -1.4308 3.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3084 -0.3264 3.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5113 -3.8890 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1765 -4.8099 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8777 -0.0811 -2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8971 1.3088 -2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7771 3.0449 -1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6014 -4.4470 -2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2885 -5.3527 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9640 -5.9263 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9207 0.3593 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1123 -0.5087 -3.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0403 2.1485 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1751 2.6444 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2932 0.9369 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 28 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 7 18 1 0 0 0 0 7 24 1 0 0 0 0 8 17 2 0 0 0 0 9 18 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 3 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 23 39 1 0 0 0 0 24 29 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 16759115 > 1 > 1 62 71 60 101 69 11 35 130 22 58 133 121 39 4 57 94 47 114 98 90 80 29 37 67 110 129 12 126 95 59 97 100 28 24 117 131 54 9 136 61 68 72 132 82 102 33 63 70 31 96 134 41 17 32 116 105 5 123 103 55 8 2 38 87 51 21 52 107 115 56 36 81 74 119 6 124 120 135 53 89 77 91 127 20 79 66 42 25 44 45 19 30 7 106 64 111 73 85 84 13 46 49 78 27 50 99 76 122 10 128 16 43 109 34 137 88 118 14 75 3 65 83 86 92 15 93 125 26 104 48 108 23 113 18 40 112 > 32 1 -0.19 10 0.28 11 0.42 12 0.28 13 0.62 14 -0.29 15 -0.29 16 -0.2 17 0.87 18 0.87 19 -0.07 2 -0.19 20 0.07 21 0.28 22 0.19 23 -0.15 24 0.28 26 -0.15 27 -0.15 28 0.19 3 -0.56 35 0.15 36 0.15 39 0.15 4 -0.43 45 0.15 46 0.15 5 -0.43 6 -0.43 7 -0.43 8 -0.57 9 -0.57 > 9.8 > 3 1 3 acceptor 6 20 22 23 26 27 28 rings 6 3 10 11 13 14 15 rings > 29 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 00FFB94B00000001 > 43.2342 > 15.223 > 10674148 151 17561076965585553433 11200772 48 18413668011563317471 11796584 16 18343578560545234738 11991303 11 18260826004072047935 12977781 61 16054030403485873847 13257819 37 18408601436370853783 13540713 4 17986097733076432657 13690498 29 18337678640594633518 13757389 114 18333730196256831629 14856354 85 17386864961792249739 15131766 46 14635741711680254134 15183329 4 18342455898405747968 1577012 14 16515407374355010920 19841028 212 16271648867533492732 21307412 95 18131639975649513342 21365058 27 18341892949549098279 21756936 100 17022626381260944009 22224240 67 12612761198422561705 22393880 68 18411979196057458802 22620623 9 18338227288813173323 23559900 14 18271802458574794248 23576562 1 18042128802989954637 24180151 40 10807673155577934005 244849 19 17201618164485633547 249057 3 18334859419909334757 25147074 1 17532348959617309155 3610482 184 17458354039303169182 4015057 19 17132108074264669928 44062 13 18411140276774213994 484985 159 17845670221327962971 6669772 16 18189052002261097483 > 541.17 20.93 3.87 2.14 17.25 7.71 -0.29 -8.68 13.17 -11.28 1.89 1.08 0.16 2.13 > 1121.945 > 307.2 > 2 5 10 $$$$