67762007 -OEChem-04232405593D 78 81 0 0 0 0 0 0 0999 V2000 -1.1880 -3.9627 -0.8038 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7874 -2.7563 0.8019 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 1.9358 -0.6729 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4485 3.8422 0.5201 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3780 1.4065 0.2219 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0789 1.7361 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6147 3.1619 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4786 0.0200 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -0.5124 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 0.5707 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0998 3.8058 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8171 3.6146 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9624 2.6216 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2965 -2.9101 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7936 -3.0640 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5354 1.1958 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7315 -1.4699 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3702 -4.5300 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4579 2.2590 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7538 -0.5337 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 3.0671 -1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 -1.9129 0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1287 0.6682 -1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5402 0.3908 1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7266 -0.6647 -1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1382 -0.9420 1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3660 5.0373 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7234 3.5814 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 -4.6901 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6574 1.7325 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7982 0.2872 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 -2.4589 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0428 -3.4697 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7586 -1.7943 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1106 -3.6290 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7038 3.0161 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4974 -2.2997 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 -4.1344 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2675 1.7839 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4154 3.7843 1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 3.1836 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3072 0.5207 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9148 3.8517 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8105 4.8414 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3617 3.3359 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4550 2.9153 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7413 2.7128 0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5619 -3.3100 -1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8606 -3.5085 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 -2.4774 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5292 -2.6479 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9049 -5.1098 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6454 -4.9367 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3067 3.3292 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8849 -1.6079 -0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 3.5832 -2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2134 2.0499 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1231 1.2822 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8517 0.7910 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4105 -1.0642 -2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1436 -1.5587 2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8216 5.3759 -0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1275 5.0877 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5685 5.7401 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1347 3.7735 -1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2062 2.6185 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9648 4.3461 -0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6211 -4.3200 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6003 -5.7497 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5239 2.3540 -0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7766 -0.1128 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0936 -0.8985 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7245 -4.1609 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 -1.7807 -1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5446 -5.0617 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0252 1.4497 1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8304 2.7211 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8818 1.0209 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 33 1 0 0 0 0 2 22 2 0 0 0 0 3 36 1 0 0 0 0 3 39 1 0 0 0 0 4 36 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 42 1 0 0 0 0 11 21 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 45 1 0 0 0 0 13 16 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 18 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 29 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 30 2 0 0 0 0 19 54 1 0 0 0 0 20 31 2 0 0 0 0 20 55 1 0 0 0 0 21 36 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 32 1 0 0 0 0 23 25 1 0 0 0 0 23 58 1 0 0 0 0 24 26 2 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 31 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 37 1 0 0 0 0 34 72 1 0 0 0 0 35 38 2 0 0 0 0 35 73 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 M END > 67762007 > 1.6 > 1 7 151 25 94 120 124 117 88 97 122 79 115 46 81 146 101 89 77 91 68 99 111 134 29 52 74 71 67 156 131 5 65 138 98 36 21 110 50 103 130 87 95 57 51 148 108 66 33 39 105 118 119 15 136 86 114 70 143 3 11 44 48 126 112 37 113 145 83 154 123 141 59 23 92 82 106 27 17 85 116 149 8 61 135 18 96 40 72 49 38 109 20 45 16 60 22 127 144 54 34 104 32 56 157 155 63 137 78 76 69 19 24 121 31 100 35 129 13 26 93 125 140 84 2 53 55 128 102 150 28 75 41 9 133 58 152 139 62 90 107 43 14 47 132 147 10 30 42 153 12 80 4 6 142 73 64 > 46 1 -0.36 10 -0.15 13 0.14 14 0.14 16 -0.14 17 -0.14 19 -0.18 2 -0.57 20 -0.11 21 0.06 22 0.57 23 -0.15 24 -0.15 25 -0.15 26 -0.15 29 0.28 3 -0.43 30 -0.15 31 -0.15 32 0.09 33 0.08 34 -0.15 35 -0.15 36 0.66 37 -0.15 38 -0.15 39 0.28 4 -0.57 42 0.15 5 0.33 54 0.15 55 0.15 58 0.15 59 0.15 6 -0.33 60 0.15 61 0.15 7 0.18 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.2 9 -0.09 > 15 > 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 cation 3 12 27 28 hydrophobe 5 5 6 8 9 10 rings 6 16 17 23 24 25 26 rings 6 32 33 34 35 37 38 rings 6 5 8 19 20 30 31 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0409F75700000001 > 92.7047 > 45.773 > 10864689 126 18267596714333016415 11331860 1 18411136970240434721 11399939 17 18335712606630831700 12013929 29 18270400477615983767 12133447 93 18341061769955748996 12857493 111 17980764840259380838 13111901 51 18343030969511168433 13347071 3 18341051925204552887 1361 2 18409729521836035464 14340393 34 18267027142220935241 14394314 77 18411421704859972073 14415360 78 18189317019487269071 15320467 1 18410572916274287195 15406563 228 18263365961235782317 15406563 47 18115025200626188217 15781502 237 18410857681328088370 16067689 134 18268156357573381461 16112460 7 18410572869029939359 19053607 189 18269542867616308291 21133410 90 17130712867191868616 21223535 225 18199181961775207590 21353434 59 18259983799054686397 393628 194 18340484479169329167 4144715 1 17902799888109616522 437795 171 18045496414159078877 437795 96 18189327967105900045 99344 41 18411136909446475217 > 774.14 22.13 7.89 1 4.51 1.39 -0.07 -14.6 1.6 7.25 0.27 0.61 -0.06 -1.23 > 1642.297 > 431.5 > 2 5 10 $$$$