51900008 -OEChem-03282416403D 48 49 0 1 0 0 0 0 0999 V2000 -2.9203 1.8779 1.2827 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0869 1.7498 0.1007 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 -0.0433 -2.3515 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 -2.2997 1.8385 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8808 2.7867 -0.8949 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 -1.9473 -1.7750 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5394 3.3927 1.3422 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 -1.3656 -1.4972 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 1.6164 -0.1894 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 -0.4903 0.5002 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 -0.1055 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6992 0.0588 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0084 1.1020 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2440 0.8183 1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1405 0.5281 -0.0799 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9627 -1.1485 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4576 0.9853 1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3324 0.8008 0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 -0.7494 -1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3726 1.8144 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 2.6830 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 2.9259 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 -1.3651 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7161 -2.3408 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 -3.3319 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3478 -3.9386 1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 -0.7391 -3.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9222 -3.2751 2.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4901 0.1644 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0587 -1.1731 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9649 -0.9748 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6327 -2.1349 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1971 1.1294 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3063 1.2874 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3361 1.7415 2.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7157 0.0430 2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0112 1.1915 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9051 -0.1152 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0054 1.5406 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2162 -0.5273 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7483 3.7721 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2228 3.1510 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6368 -3.5873 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3553 -4.7564 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -3.3709 3.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 -1.6115 -3.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 -1.0388 -4.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 -0.0587 -3.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 27 1 0 0 0 0 4 24 1 0 0 0 0 4 28 1 0 0 0 0 5 20 2 0 0 0 0 6 19 2 0 0 0 0 7 21 2 0 0 0 0 8 23 2 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 9 33 1 0 0 0 0 10 15 1 0 0 0 0 10 23 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 21 22 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 45 1 0 0 0 0 M END > 51900008 > 1.2 > 1 121 85 52 68 140 137 34 21 103 75 7 3 82 39 26 66 27 99 17 120 18 31 129 89 136 118 54 56 126 105 81 22 33 104 6 110 87 133 72 130 37 12 79 69 60 16 43 139 5 57 63 42 32 23 93 134 112 11 65 28 41 125 14 78 50 100 44 76 58 59 67 98 90 53 48 141 46 73 127 135 91 61 107 115 4 83 20 109 13 117 106 84 49 131 74 138 102 113 15 123 124 29 108 97 70 10 25 45 96 64 38 55 88 35 111 92 36 71 94 2 77 9 116 51 101 95 24 62 80 47 86 19 132 122 128 114 8 30 119 40 > 32 1 -0.08 10 -0.73 11 -0.18 12 -0.09 13 0.1 14 -0.14 15 0.36 16 0.18 17 0.18 19 0.81 2 -0.43 20 0.66 21 0.57 22 0.34 23 0.71 24 0.05 25 -0.15 26 -0.15 27 0.28 28 -0.01 3 -0.43 33 0.37 4 -0.28 40 0.37 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.57 7 -0.57 8 -0.57 9 -0.49 > 11 > 9 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 11 12 13 14 rings 5 4 24 25 26 28 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 14 > 0317EE6800000001 > 50.1431 > 45.674 > 10064457 181 18044382848880981556 10119406 146 18409735037745161694 1100329 8 18263639731620821528 11578080 2 17750508486803319269 12107698 1 18127981814802199798 12156800 1 17106833737789114670 12553582 1 18194398896972844291 12633257 1 18188479294062344846 13583140 156 18189335676334572549 14341114 328 18413107281416891582 14787075 74 18266457788085692479 15403338 16 18263645057411760867 19319366 153 18412262830822249720 19930381 70 18262522481451215115 20764821 26 18261961871996468394 21421861 104 18193001425956945312 23559900 14 17128472904529596767 35225 105 17474146504980158415 392239 28 18264215866823687603 4409770 3 15242259057180411200 445580 8 18272924995088979736 463206 1 18340770450286040105 469060 322 16950840435505015799 57091435 65 18194119612334749442 6287921 2 18198058067132743562 7097593 13 17398955972823605723 9981440 41 16260077967392144929 > 529.03 9.12 4.48 2.21 2.54 1.71 -1.39 -3.21 2.47 -2.91 2.06 1.1 1.22 -2.01 > 1096.558 > 303.4 > 2 5 10 $$$$