20333608 -OEChem-05052414103D 41 41 0 1 0 0 0 0 0999 V2000 1.0151 -1.4466 1.9848 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5300 2.1210 -1.3830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0730 -1.3199 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2718 -1.1277 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9976 0.2439 -0.0284 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5220 -0.0045 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -0.4551 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 -1.1204 -2.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5068 -2.8008 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5143 1.2373 1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 1.2590 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 -0.5693 1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8618 0.4489 -1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8548 0.9512 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9063 1.2385 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6731 0.2203 1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3118 1.1242 0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 -1.8889 -0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1659 -1.4013 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 0.6940 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8346 -0.7245 -0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7344 -0.4670 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0228 -1.7582 -2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 -1.3935 -2.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4694 -0.0910 -2.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 -2.9777 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 -3.4696 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5229 -3.1416 0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7338 0.8786 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 2.2189 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4383 1.4065 0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1961 1.7080 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1073 2.0049 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5796 0.5707 -2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1893 0.2321 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4463 1.8649 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0649 0.5341 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9991 0.1419 2.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1247 1.7368 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -1.3846 2.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 2.0706 -2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 40 1 0 0 0 0 2 15 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > 20333608 > 0.6 > 1 56 77 52 58 31 37 140 95 163 68 190 192 51 91 106 88 147 21 60 15 186 143 67 89 191 164 160 34 199 120 46 157 114 169 127 81 184 111 108 167 16 128 53 36 112 44 97 178 63 64 158 73 80 193 121 174 124 79 13 177 40 5 133 26 54 148 175 74 110 32 90 170 98 187 75 131 189 155 171 66 11 50 115 87 168 27 156 176 117 129 194 105 85 183 23 134 103 145 93 126 71 65 94 57 119 17 138 159 135 166 47 19 141 100 107 92 152 70 33 136 38 84 48 195 39 14 35 72 7 149 144 99 41 28 180 69 162 118 182 76 123 132 198 22 61 116 104 125 62 153 59 139 173 18 181 196 96 146 2 150 101 25 42 49 137 188 151 165 30 6 10 20 197 82 130 154 185 4 179 109 83 3 172 113 142 161 122 43 24 86 55 9 29 8 45 12 78 102 > 14 1 -0.53 12 0.08 13 -0.15 15 0.08 16 -0.15 17 -0.15 2 -0.53 3 0.14 34 0.15 38 0.15 39 0.15 40 0.45 41 0.45 7 -0.14 > 5 > 7 1 1 donor 1 10 hydrophobe 1 14 hydrophobe 1 2 donor 3 3 8 9 hydrophobe 5 3 4 5 6 11 hydrophobe 6 7 12 13 15 16 17 rings > 17 > 0 > 1 > 0 > 0 > 0 > 1 > 7 > 0136442800000001 > 50.7036 > 35.731 > 10498660 4 17989205971244670337 11471102 22 16154249703167728464 12138202 97 16629673110584857078 12616999 72 18202002097493995737 12633257 1 16805311215134821080 12788726 201 17758395558049705794 12892183 10 16153704319499062445 13764800 53 18270967958896890243 14142880 1 17319014227705900828 14251764 38 17824527583810692781 14252887 29 13912321274268875089 15210252 30 17703795799342399257 15534591 1 17899706940393346588 15775835 57 18260548978122228020 15848700 24 12468354648375443145 15885798 251 12396297041748103551 15906896 17 17973447890670255506 16945 1 17981604076635935790 17357990 137 18336539508399609800 20231682 184 18334298660309463225 20369508 70 8142074356586010689 20645476 183 18337110197541259086 20715895 44 17684071501897337909 21524375 3 18131636664145468374 21756936 100 17679595703408099436 22802520 49 17202778131999246638 23402539 116 17489010643841412856 23419403 2 17337287694447982046 23557571 272 17128730499282510392 23559900 14 18055352440722242583 23590187 302 15195285296590413561 2748010 2 14977991201863891222 276578 36 18343858909670944114 298252 57 18271251615848680482 3060560 45 16271919381489925445 31174 14 16153973682593853152 3323516 105 14548728560507696629 430814 3 18408885178599803270 44154327 71 18410856555635349405 449060 62 18131352973471905049 474 4 18409736140565033741 4990 188 15410891864596827493 7364860 26 17987236620906556878 81228 2 17127033986726447478 81539 233 18412825755306735823 8272917 22 17822290150023496489 9999458 23 18261397697977685638 > 338.11 7.77 2.12 1.63 11.88 1.09 0 -5.89 -0.48 -0.68 -0.39 -1.5 0.12 -0.58 > 679.256 > 200.4 > 2 5 10 $$$$