10405368 -OEChem-04192422153D 63 64 0 1 0 0 0 0 0999 V2000 -1.7113 0.7885 2.1066 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 0.5760 -2.6389 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3507 -1.9022 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8081 0.0854 -0.4352 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9412 -1.2753 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4248 -0.8763 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 1.0630 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2938 0.4723 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4367 -3.1291 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6035 -2.3855 -1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4149 0.6695 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5106 2.3131 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9402 0.9914 1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6109 0.8834 -1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0986 1.7227 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5951 1.3752 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3387 1.5272 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6679 1.4193 -1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7178 -0.0065 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 3.6687 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8920 2.6159 1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -0.8578 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 -2.2448 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0997 -3.0516 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1961 -4.4426 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9903 -0.0909 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1902 -1.9697 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7138 -1.1836 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3527 -0.7032 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4287 -1.2809 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7753 1.3429 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8306 1.9964 -0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0346 1.1695 0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5252 0.3648 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6855 -3.8809 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2691 -2.8498 2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4225 -3.6039 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5850 -2.8662 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5788 -1.5709 -2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8493 -3.1202 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5718 1.8739 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4210 1.2349 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6686 1.7667 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2845 1.5850 -2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7736 -0.5527 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9034 0.1030 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4180 3.5553 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 4.3546 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5341 4.1589 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8491 1.7328 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2427 3.3848 2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9171 3.0022 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8005 -0.3243 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6885 -0.9691 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 1.0681 2.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 0.7915 -3.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1325 -2.1408 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0143 -2.7821 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9409 -3.1424 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0516 -2.5278 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0163 -5.0013 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3854 -4.3885 1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2704 -5.0048 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 55 1 0 0 0 0 2 14 1 0 0 0 0 2 56 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 M END > 10405368 > 0.8 > 2 184 176 71 197 1 49 124 117 134 180 76 158 162 39 155 57 114 125 191 195 115 189 186 69 99 37 146 140 137 172 173 40 72 196 157 110 122 160 152 185 44 193 25 138 116 113 92 187 178 143 66 20 22 131 93 97 109 145 164 111 81 179 86 198 199 128 48 104 31 64 167 170 139 91 132 148 56 90 32 149 183 27 127 65 182 166 68 161 163 101 105 175 16 67 159 96 171 29 98 181 100 23 119 102 126 60 84 165 18 144 107 62 26 54 112 174 75 136 89 34 154 142 83 52 177 45 156 61 47 14 33 153 43 46 9 188 63 192 30 21 141 150 5 106 42 120 36 59 147 58 73 130 123 19 87 28 118 168 15 133 129 53 38 24 82 135 108 77 50 51 169 74 190 55 6 35 41 8 7 194 13 95 103 79 88 94 11 121 12 151 85 3 70 78 80 4 17 10 > 14 1 -0.53 11 -0.14 12 0.14 13 0.08 14 0.08 15 -0.14 17 -0.15 18 -0.15 2 -0.53 4 0.14 43 0.15 44 0.15 55 0.45 56 0.45 > 8.2 > 9 1 1 donor 1 2 donor 1 25 hydrophobe 3 12 16 19 hydrophobe 3 12 20 21 hydrophobe 3 22 23 24 hydrophobe 3 3 9 10 hydrophobe 6 11 13 14 15 17 18 rings 6 3 4 5 6 7 8 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 009EC5F800000002 > 67.0344 > 46.077 > 10074138 170 17200242434673548504 11405975 8 18341618148308513553 11796584 16 18200886170195246687 11963148 33 17767116880229202143 12104220 4 11536041265448095655 12107183 9 18269565931348159433 13167823 11 18337953518933899305 13533116 47 18341051920835687233 13583140 156 17915453007517869673 13911852 28 18411133602685238582 13911987 19 13406797714176727001 13955234 65 18198061593828589640 14251764 30 18337390431805548006 14420673 8 18337394820660900167 14866123 147 18051979112629647320 14910302 57 18187918499755296885 15131766 46 11675165804773331783 15475509 35 18128254682437751962 15475509 8 17095526137071473917 15848702 151 18041554875099760429 15927050 60 17983856967877768774 16728300 4 18273494563925348919 17349148 13 16629697265592050049 17492 89 18338237171179454307 17859628 70 18265053712121942652 1813 80 16733255863412583141 19246450 95 17623308077597028225 19319366 153 17768246065927930788 20775530 9 18262510391229488018 21641784 216 14490457678340934943 23559900 14 18410006654563931881 23569914 152 17979600530612257543 32027 91 18409158900881106114 3421961 26 18412542124609987264 4072396 5 16988572307536986901 463206 1 18187368675639183610 484985 159 17904199227071402660 5104073 3 17916877918942283937 58260988 647 18261403225679314587 6695519 79 17403761319689181776 7970288 3 18266459798610895858 88748 71 18410578383578140770 > 502.75 14.06 4.52 1.48 5.44 3.34 0.21 17.32 -0.6 7.52 -0.48 -0.64 -0.5 0.36 > 1023.95 > 293.1 > 2 5 10 $$$$