135491728 -OEChem-10091912323D 49 49 0 1 0 0 0 0 0999 V2000 8.0727 2.0436 -0.1383 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 1.5458 0.8647 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 0.5407 -1.7087 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1087 -2.7988 1.6606 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6146 0.1008 0.3327 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2157 0.1575 0.3369 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 -0.9234 0.2939 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1533 -1.0892 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9807 -0.3636 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0033 -2.2475 0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8633 0.1992 -0.3530 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4781 -0.3477 -0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5085 -2.0923 0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2172 -1.1148 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3575 -0.0474 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6822 -0.9982 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 -2.2530 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9506 2.9372 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8008 -2.3348 -1.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8372 4.2512 0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1105 1.3911 0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6033 1.3458 0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3606 2.0979 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4672 -0.2228 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6082 -1.4683 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3297 -1.8624 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 0.6676 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 -0.9448 -1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1773 -3.0222 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 -2.5939 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4596 0.5239 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8455 -0.3502 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5156 -0.8537 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8780 0.8328 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9226 -3.1471 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4072 -2.2732 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5168 0.9526 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9511 2.8635 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2175 2.9200 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3807 -1.4662 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3812 -3.2366 -1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8831 -2.3662 -2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8377 4.3861 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0193 5.0872 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5738 4.3187 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7317 2.1201 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7605 1.6789 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0736 0.6615 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9723 2.8031 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 11 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 37 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 M END > 135491728 > 1 > 1 21 28 131 110 39 146 84 112 73 141 67 33 142 97 66 81 139 137 38 26 123 134 72 132 62 120 90 108 48 88 7 135 76 106 116 148 64 13 122 70 32 100 59 93 86 104 41 126 127 65 46 57 133 80 145 144 140 27 58 119 19 51 47 24 83 63 89 109 77 69 118 128 18 12 78 136 138 11 102 71 87 60 22 98 147 49 96 99 56 95 53 103 114 75 8 15 101 25 121 79 17 91 14 74 94 50 43 124 44 34 92 2 16 129 85 9 54 143 113 52 149 61 130 117 23 10 5 115 3 31 45 35 40 55 20 105 30 82 6 42 36 107 125 37 68 111 4 29 > 21 1 -0.14 10 0.06 11 0.23 12 -0.06 13 0.49 14 0.03 16 0.37 17 0.06 18 0.23 2 -0.46 21 0.42 22 -0.29 23 -0.01 3 -0.53 37 0.45 4 -0.57 48 0.15 49 0.15 5 -0.22 6 -0.51 9 0.14 > 9.6 > 8 1 15 hydrophobe 1 19 hydrophobe 1 20 hydrophobe 1 3 donor 1 4 acceptor 1 6 acceptor 4 2 8 11 18 hydrophobe 6 7 9 10 12 13 14 rings > 23 > 0 > 2 > 2 > 0 > 0 > 1 > -1 > 0813709000000001 > 37.0597 > 40.749 > 106641 1 17386286601442876395 11089746 13 18122619462539603375 12390115 104 18335422361246064292 13740256 8 8502381031316124018 14251764 75 17982740667244685537 14739800 52 18339624673465549105 15183329 4 15913339013362349204 15961568 22 18410855468945677629 17980427 23 17750511969826812398 17980427 26 18265318534878165566 21033648 29 18188505575014897113 23559900 14 18114478785891129582 2838139 119 18202273732416145544 34797466 226 17917715669540976695 5104073 3 18041842801333368251 552612 73 18336267817580212556 633830 44 18268985385208891487 636775 72 18340483495543769136 90127 26 18339652122865424131 > 456.46 16.84 3.88 1.18 18.66 2.6 -0.17 19.07 -0.28 -2.01 0.6 0.1 -0.55 0.47 > 878.549 > 280.2 > 2 5 10 $$$$