10810131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 7 7 8 9 9 9 10 11 11 12 13 13 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 24 24 25 25 26 26 27 27 28 29 29 29 10 17 12 21 29 6 7 11 6 8 9 12 8 10 30 15 31 32 13 14 33 16 14 34 35 36 37 38 18 19 20 39 40 21 41 22 42 24 25 23 23 43 44 26 45 27 46 28 47 28 48 49 50 51 52 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 3.217 -3.1503 -7.2192 -0.3384 -0.6354 -1.2695 0.9025 0.7307 -1.2547 2.0046 -0.537 -2.6594 1.8151 0.5051 -1.2354 -3.6581 4.256 -4.9755 -3.2139 5.5407 -5.9058 -4.1443 -5.4902 5.9127 6.3476 7.1072 7.5419 7.9217 -8.1159 1.5101 -0.7278 -2.2911 -1.5344 2.5885 0.3958 -0.2098 -1.7889 -1.696 4.065 4.3938 -5.3224 -2.1776 -3.8199 -6.1588 5.285 6.0608 7.4027 8.1759 8.8515 -9.1166 -7.879 -8.1591 0.2511 -1.2681 0.6074 0.1426 -1.7778 -0.8043 -0.2316 -1.4193 -2.9824 0.6368 1.3006 -0.7546 1.7556 2.1085 -4.1912 -0.0737 1.1518 -0.06 0.5082 0.6341 0.5744 1.1427 1.1758 0.9991 -0.2054 0.518 -0.6865 -0.3248 1.2732 -1.9669 -3.2496 -2.7772 1.5163 2.4709 3.0169 -4.4591 -3.983 -5.056 2.1459 1.2519 -0.5205 0.5052 1.6111 1.6853 1.6529 -0.4962 0.799 -1.3434 -0.6998 1.203 2.3391 0.7768 -0.1453 -1.9166 0.0692 -0.9036 0.1976 -0.5416 -0.3887 0.2949 0.7874 -0.6632 -1.6564 -0.8912 -1.3887 -1.9082 -0.1511 -0.008 -0.4542 -0.398 1.1548 0.1229 0.4252 1.9779 1.6131 1.4119 -0.6368 1.9481 -0.1004 1.192 0.9569 0.8077 1.7121 1.0808 -2.02 -1.6422 -2.4881 -0.4266 -1.0728 0.3366 -0.0262 -1.5401 -1.3179 1.4735 2.9027 2.2985 2.011 -1.6436 2.9548 -0.6888 1.6098 0.5182 1.0435 1.9324 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A4F31300000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.4182 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.771 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 14129060305076679032 11443803 9 17918270949052014079 11524674 6 17458347454897148755 117089 54 11603981313453016609 12107183 9 18261394476968283284 12236239 1 18272373053875281535 12633257 1 18261111919907403068 13140716 1 17970071256021826652 13540713 4 17754166496968191574 13540713 5 17826240875901777566 13673619 4 13262396678462266438 13782708 43 15140962902164905040 13914758 101 17060345093887912946 14347424 109 18410571817243422128 14767858 380 11312057647313731936 14840074 17 18040992930300399490 14856354 85 14779267496782684959 14955137 171 17095812104541726108 15183329 4 16917354731897818426 15352257 5 14562527371528569192 15537594 2 17530957000136499082 15684393 108 16298390116368028450 15849732 13 18260270749992768781 16994733 274 15769508534220825331 18335252 98 14490193813352512024 18643901 69 12757146861830910817 19141452 34 18335982064721122622 20105231 36 17385726868747423642 20554085 129 17988635285670261347 21150785 3 12391509780462505288 21267235 1 17458341915190864540 21403212 168 18335138674582417339 21756936 100 18273494585674166623 21781055 127 18269016218505010804 21792961 116 16443332149212276974 22122407 14 16988282101176471088 22224240 67 18411418406319489291 23559900 14 18115858780700509788 23569917 315 18336272331322743515 23569943 247 18264478487116014994 23845131 108 17472976208408977156 24893992 56 18342459275310099161 2838139 119 16702016478529904713 3009799 131 13686296868154678842 312425 54 18343011225725661722 3178227 256 17676212368067811213 335352 9 18187365458365267974 4073 2 18272368733207233962 4093350 32 17917713448927177894 4098825 35 14476419071296776977 4325135 7 12179848299427181018 5104073 3 18116430543641784584 5207 217 12463569582287794364 5265222 85 14490486308798443280 5385378 56 18336547118728854370 54039377 194 16878216469431527914 57527306 92 17203607060946494089 58260988 521 16370731413436283635 59755656 520 18409444808580746407 6058803 2 17683256015632939575 6691757 9 18272660077180073187 7226269 152 18272653450103544608 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 574.22 20.81 2.49 1.71 14.53 3.05 -0.2 -6.81 -11.27 -1.54 0.37 0.03 -0.75 -1.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1262.49 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 311.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 228 150 332 341 256 568 319 152 305 552 111 555 563 171 235 153 90 599 198 117 608 325 209 617 255 137 168 164 571 352 10 155 38 240 141 79 416 379 134 286 460 323 239 136 126 334 566 345 342 499 337 252 268 308 11 605 421 143 536 330 283 245 488 135 184 200 116 359 217 17 301 199 373 263 300 2 310 596 25 316 178 138 598 388 307 508 76 261 1 369 195 33 427 130 119 243 89 189 279 290 86 32 40 354 364 58 118 28 456 304 203 29 444 115 321 149 318 5 450 82 39 176 7 559 218 124 12 55 95 163 434 83 609 205 72 232 394 4 93 236 56 35 23 101 61 37 49 47 31 100 97 315 19 6 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.36 10 0.12 11 -0.18 12 0.57 13 -0.15 14 -0.15 16 0.09 17 0.42 18 -0.15 19 -0.15 2 -0.57 20 -0.14 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.15 33 0.15 34 0.15 35 0.15 4 0.33 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.18 6 -0.24 7 -0.2 8 -0.15 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 5 4 5 6 7 8 rings 6 16 18 19 21 22 23 rings 6 20 24 25 26 27 28 rings 6 4 7 10 11 13 14 rings 29 0 0 0 0 0 0 0 1 1