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17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 -2.4689 0.2104 -5.5113 -3.9832 5.785 8.2764 -3.5718 -1.8425 1.7359 2.4364 2.4482 3.7075 -3.946 -4.1055 -5.3298 -5.5213 -6.2951 -2.8544 -2.6327 -3.9586 -2.5922 -0.4322 -2.933 0.2782 -4.1319 -2.0415 -4.4012 -3.5286 -2.3385 -5.2399 3.6665 4.8476 4.7466 6.098 5.8961 7.2474 7.1465 5.6187 9.5146 -3.1885 -4.0295 -3.3525 -5.5229 -5.4495 -5.5033 -5.9877 -6.6044 -7.2012 -3.8635 -2.0862 -3.8198 -4.4255 -4.7113 -1.9535 -3.4689 0.0041 0.0274 -4.8595 -1.1111 -1.6543 -5.2273 -6.0466 3.7851 6.2074 8.1842 4.6949 6.476 5.5532 9.5606 9.7235 10.3052 0.2197 -0.2602 -2.6715 -4.5196 -1.3213 -0.8617 2.2449 0.695 1.6489 0.9839 2.2026 1.89 2.0625 3.3927 1.4389 3.8586 2.6099 1.295 1.7132 1.9169 -0.3672 0.6328 -1.4967 1.7638 -1.4677 -2.5749 -2.5281 -3.5834 -3.6364 -3.9357 1.1625 0.6411 -0.0962 0.8717 -0.6032 0.3649 -0.3726 -2.7319 -0.5813 1.4378 3.2321 4.1355 0.6463 1.0102 4.5827 4.3521 2.704 2.4682 3.1009 2.6607 2.0617 2.8459 1.1504 -0.7729 -0.0269 1.7758 2.7244 -0.6762 -2.6006 -4.4699 -3.7843 -4.6349 -0.2904 1.4428 0.5832 -2.9612 -3.1757 -3.1621 -1.0377 0.4936 -1.0452 0.5704 -2.5558 0.6082 0.8479 2.6638 1.521 0.832 -1.9721 -1.3374 -0.4079 -2.3285 -2.0484 2.2127 2.9391 2.3424 2.6036 2.18 0.1162 -1.3314 -2.0475 -2.6517 -1.9971 -1.7231 -1.2746 -1.0067 -1.5832 -0.1659 -0.0289 -0.725 1.2473 -0.8963 -0.2744 0.9053 -0.8479 1.5115 -0.2416 0.9381 2.5351 0.871 2.6982 4.0217 2.657 1.6125 3.3451 1.781 3.4625 1.1324 2.7775 0.3703 -1.3245 -3.1255 -1.6954 -1.8761 -3.4486 -3.2059 -0.2156 -1.735 -1.1009 -2.1442 -0.6149 2.3328 0.9987 1.3754 -1.7666 -0.7426 1.9946 2.0192 3.5381 -0.1236 0.8468 1.4701 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0030712800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.8259 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.135 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18272378564160514857 10305334 12 18333735715289930059 10319688 67 17988650666723328809 10677351 27 18333736793590446254 11227688 84 16226314946305339224 11477941 20 9079108964781917567 11607047 191 17986398780799833697 117089 54 17170961640946483666 11763715 3 17605005877824449285 12655364 131 18194957445175559591 12788726 201 17766031624082320501 12988421 55 18127694825383523197 13383661 66 15793715562548169283 13560911 23 17988350546951045496 14950920 106 18341332300675352225 15320294 125 18262526892182531325 15444296 121 18131912659308808224 15799311 1 18113616764516291766 16114785 44 17275390885436827879 16993427 108 18051975011664321255 17852330 28 17024027038953200019 18603816 31 17531512222742043773 21033648 29 16774083968557500428 21133410 221 17131816677687094489 21814621 53 17632305536683254518 23522609 53 17972066809814080252 24180151 214 16674475078560352381 4366758 6 18268717122126959777 46194498 28 13768509603690856388 484985 159 18114169865940989591 5104073 3 18341891952663758580 5372103 7 8759200821447815993 563151 248 18261689090291774137 58260988 114 18260833743423507123 6009941 240 17846780672727584304 6691757 9 18343016653984445293 9896288 288 18271817825936000311 9981440 41 17060055913481489229 999808 66 16515692108774250512 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 737.5 21.93 4.96 3.23 49.77 3.22 -0.28 0.37 -16.49 -13.33 -3.11 -1.16 -1.4 -5.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1592.7 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 405.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 99 189 59 178 25 192 173 15 186 151 129 100 169 153 32 135 89 174 185 180 206 75 47 161 143 207 195 86 16 202 160 112 146 149 82 165 208 9 183 126 107 134 200 116 42 97 181 29 61 205 177 133 199 66 162 36 62 145 166 13 105 191 194 65 111 58 81 60 28 26 150 77 78 122 87 94 159 171 179 204 115 106 84 198 123 132 70 72 64 56 12 92 184 203 131 170 157 127 21 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acceptor 1 7 donor 3 10 12 31 cation 5 13 14 15 16 17 rings 5 3 4 27 28 30 rings 5 9 10 11 12 31 rings 6 23 25 26 27 28 29 rings 6 32 33 34 35 36 37 rings 39 1 0 1 0 0 0 0 1 2