67950771 -OEChem-05112401583D 100105 0 1 0 0 0 0 0999 V2000 1.6736 -1.6222 -1.0053 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 -0.4533 1.3194 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7833 0.1292 -2.6422 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8867 -1.8430 -0.1891 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9744 -0.5101 -1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8755 -0.6991 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2264 1.5601 -2.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 -0.7972 -2.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0952 -1.3506 -0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1997 -0.0227 -1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8593 -1.7962 -1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2626 -2.1615 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0043 0.0913 -3.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5555 -1.3147 2.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9742 1.6030 -0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2143 -3.0380 -0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3195 -2.5307 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6617 -0.0658 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0846 -0.7526 -3.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 3.0254 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 -2.5192 1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8394 -2.7668 -1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1412 -3.1037 1.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8494 0.4397 -1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1116 0.5353 2.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6964 -1.3749 3.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 -3.4480 2.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2215 3.0763 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0689 -1.7305 -3.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9473 -2.7292 -2.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4029 1.7459 -0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2978 -3.1804 3.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5811 -2.3229 3.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6574 4.4940 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6047 2.2340 -1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1701 -3.3458 3.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 -4.8967 1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4894 5.3880 1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4624 4.5593 2.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7995 1.3281 -1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1422 3.5419 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6284 5.8656 2.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8429 5.3555 3.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8223 2.0203 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4175 3.3829 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3549 2.2257 -2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8715 1.9541 -3.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8790 -2.1185 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7981 -1.1616 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6638 0.8549 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 0.7217 -3.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 -0.9270 -4.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6166 0.4510 -4.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3494 1.2578 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8618 0.9614 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7803 -3.7682 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 -3.6368 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5514 -2.7798 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4247 -2.3730 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 -3.5401 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9143 0.7333 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0020 -0.2263 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 0.0181 -4.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0725 3.3962 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5599 3.6760 -0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 -2.7325 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4474 -1.4926 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7548 -3.6076 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6951 -3.7679 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5382 0.5977 -2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6217 -0.3373 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8497 0.0089 2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5236 1.1739 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6189 1.1604 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 -0.7224 4.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -3.1626 2.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6062 2.6584 1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1055 2.4305 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 -1.7226 -4.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7152 -3.4941 -2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6144 2.5095 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6672 1.6019 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9805 -3.9109 3.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7169 -2.3995 5.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2388 4.9266 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3530 2.3409 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1521 -3.6454 3.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2487 -2.3171 3.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9254 -3.9880 4.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8791 -5.1962 1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 -5.5808 2.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1103 -5.0467 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6739 5.6327 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3991 4.0494 2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8438 0.2871 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5860 4.4661 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 6.5378 3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1879 5.5927 4.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8065 1.6360 -0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0584 4.1469 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 6 2 0 0 0 0 2 14 1 0 0 0 0 2 25 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 5 10 2 3 0 0 0 6 10 1 0 0 0 0 7 15 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 11 1 0 0 0 0 8 19 2 0 0 0 0 9 18 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 11 22 2 0 0 0 0 12 14 1 0 0 0 0 12 23 2 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 26 2 0 0 0 0 15 20 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 21 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 24 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 29 1 0 0 0 0 19 63 1 0 0 0 0 20 28 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 27 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 30 1 0 0 0 0 22 68 1 0 0 0 0 23 32 1 0 0 0 0 23 69 1 0 0 0 0 24 31 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 26 33 1 0 0 0 0 26 75 1 0 0 0 0 27 36 1 0 0 0 0 27 37 1 0 0 0 0 27 76 1 0 0 0 0 28 34 1 0 0 0 0 28 77 1 0 0 0 0 28 78 1 0 0 0 0 29 30 2 0 0 0 0 29 79 1 0 0 0 0 30 80 1 0 0 0 0 31 35 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 32 33 2 0 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 34 38 1 0 0 0 0 34 39 1 0 0 0 0 34 85 1 0 0 0 0 35 40 1 0 0 0 0 35 41 1 0 0 0 0 35 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 37 92 1 0 0 0 0 38 42 2 0 0 0 0 38 93 1 0 0 0 0 39 43 2 0 0 0 0 39 94 1 0 0 0 0 40 44 2 0 0 0 0 40 95 1 0 0 0 0 41 45 2 0 0 0 0 41 96 1 0 0 0 0 42 43 1 0 0 0 0 42 97 1 0 0 0 0 43 98 1 0 0 0 0 44 45 1 0 0 0 0 44 99 1 0 0 0 0 45100 1 0 0 0 0 M CHG 1 2 1 M END > 67950771 > 1.4 > 28 151 137 9 84 73 70 146 136 7 96 149 99 119 1 30 38 15 25 50 22 75 36 123 116 46 112 86 87 152 144 90 47 37 126 143 140 110 53 26 57 125 128 147 120 92 44 32 81 85 129 12 13 23 91 153 39 59 118 66 132 130 45 2 8 51 115 33 29 133 135 21 77 106 74 141 154 97 16 41 14 113 54 117 3 105 78 76 121 88 69 89 10 67 61 107 127 100 6 139 20 157 31 159 82 94 122 131 49 156 60 27 142 17 4 55 80 19 98 102 83 134 63 109 5 148 40 11 35 58 95 104 111 68 150 24 158 42 138 155 64 93 72 52 65 108 145 56 48 124 43 79 103 71 101 18 62 34 114 > 48 1 -0.57 10 -0.14 100 0.15 11 0.1 12 -0.14 14 0.3 17 0.37 19 -0.15 2 -0.04 22 -0.15 23 -0.15 25 0.35 26 -0.15 29 -0.15 3 0.28 30 -0.15 32 -0.15 33 -0.15 34 0.28 35 0.28 38 -0.29 39 -0.29 4 0.2 40 -0.29 41 -0.29 42 -0.15 43 -0.15 44 -0.15 45 -0.15 5 -0.04 50 0.15 6 0.32 63 0.15 68 0.15 69 0.15 75 0.15 79 0.15 8 -0.14 80 0.15 83 0.15 84 0.15 93 0.15 94 0.15 95 0.15 96 0.15 97 0.15 98 0.15 99 0.15 > 15 > 10 1 1 cation 3 27 36 37 hydrophobe 4 7 15 20 28 hydrophobe 4 9 18 24 31 hydrophobe 5 1 3 5 8 11 rings 5 2 4 6 12 14 rings 5 34 38 39 42 43 rings 5 35 40 41 44 45 rings 6 12 14 23 26 32 33 rings 6 8 11 19 22 29 30 rings > 45 > 0 > 2 > 0 > 1 > 0 > 1 > 1 > 040CD8B30000001C > 168.3907 > 50.925 > 11578080 2 18339645645653652943 21049683 118 17821725023239022705 244849 19 18265348350793516669 3178227 256 16735239180974183091 376196 1 18127688456009599284 44802255 64 17481697976953179408 508180 173 18196104247817988916 58083652 198 17987819436285950902 6086070 43 18269854050375376766 > 916.12 16.33 7.99 4.75 39.01 10.02 -1.04 23.1 6.11 -10.82 -8.65 -5.28 -2.17 9.75 > 1972.457 > 508.4 > 2 5 10 $$$$