342201 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 17 9 9 9 8 8 7 7 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 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 11 12 12 13 13 13 14 15 16 16 17 17 18 19 19 20 20 21 23 23 25 14 22 22 22 11 24 24 12 24 32 10 25 10 14 17 11 16 15 19 15 20 22 18 26 18 27 23 28 29 21 30 21 31 33 25 34 35 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 2 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 6.6862 -7.0698 -6.0095 -6.2182 1.1277 0.5083 -1.0812 2.7057 4.5549 3.2192 2.428 -2.3041 -4.691 5.058 -3.4848 2.9279 5.3517 4.2445 -2.2988 -4.7012 -3.5052 -5.9703 4.8254 0.1886 3.508 -3.4781 2.292 6.3886 4.6184 -1.4158 -5.6305 -1.1465 -3.5143 5.4268 3.0422 1.4898 -0.2526 -1.4865 0.6492 0.3956 0.7025 0.2517 -1.7244 -0.2218 -0.4798 0.5978 0.2403 -0.0132 1.09 -0.0023 1.9021 -1.3061 2.149 0.4721 0.2185 0.4613 -0.2723 -2.5898 0.4723 -2.7434 -0.183 2.728 -1.1865 3.1691 0.6669 0.2141 0.0756 0.6416 -3.4398 -3.7234 -0.4339 -0.2473 1.1871 1.5388 1.1166 -1.0933 0.5656 0.3449 -0.0155 0.3577 0.7464 -0.1429 -0.1589 0.0096 0.5414 0.7714 -0.4069 0.4026 -1.5094 -1.5345 -2.2096 0.563 -0.421 0.0674 -0.0393 1.6134 1.079 -0.7076 0.4274 -2.1003 -2.0972 1.5653 -3.2807 -0.7208 -0.0307 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000538B900000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 74.0004 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.477 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 17988926677995080551 10411042 1 18124598575529103070 10670039 82 15285919096672486710 10693767 8 17988932120684327814 12107183 9 17625269606345696169 12236239 1 17561363984852891689 12403259 415 18041274387980871423 12596602 18 18272374183246010835 12616971 3 17704065188011320229 12633257 1 16272203102914087649 12730499 353 18335419093482502328 12788726 201 16916798348332383603 13073987 5 18341332206096225728 13533116 47 18272089383463452850 13540713 5 18055370050547053544 13782708 43 17822289024821764594 13955234 65 18342448262670833504 14251764 18 17632858633997126599 14341114 176 18412829079384653837 14933364 13 18409168805629650185 15183329 4 17060336327569901357 15250474 111 17703492372629433495 15352257 5 18408606985099913363 15483637 11 18196089073952609798 15537594 2 17989483039268125534 15799311 1 18201162143387988311 15961568 22 16805607001665379156 17844677 252 18410013204515730309 20645477 70 18409728435594229962 21033648 29 18189315975014078477 21033650 10 15865197858390904044 21267235 1 18200880570238770726 21315759 148 18187085048867448273 21315763 178 17489860540633518598 21521721 280 18270115842524655360 21623969 137 18408323289371558666 220451 1 17917990598438531645 22061861 79 18335697217651590287 221357 26 18409726231891112376 2297311 6 17458347416774867597 2303208 19 18040437672543539307 23081809 10 17489863852132555125 23516275 137 17844835657500947855 23522609 53 17702966823457090369 23557571 272 17458343030853817525 23559900 14 18338512049044369480 23569914 152 17111246778374233367 239999 70 17967531281472728576 3004659 81 16415479380613255416 345986 75 17703220694820777762 34797466 226 17530972396940004028 351380 3 17561078098876228679 3545911 37 18335137630879217960 4073 2 18337674246848332450 4325135 7 16877659097453700372 4340502 62 18411132563688099218 46194498 28 17967533489096897540 465052 167 18202567254828888718 5104073 3 18268421352702217840 5281201 14 18261669286292901012 542803 24 17632576067476529405 6025842 7 18412826898253144702 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 472.84 18.15 2.06 1.31 16.11 1.08 -0.45 0.99 0.64 -4.76 0.12 2.03 -0.19 0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1035.584 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 256.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 18 79 70 66 57 64 54 76 27 48 28 58 44 89 21 88 77 9 78 4 63 81 43 23 65 47 73 68 29 53 80 10 49 67 62 34 71 94 22 6 61 50 69 5 24 36 33 2 75 35 55 51 13 32 17 72 12 52 45 38 59 56 37 46 90 60 83 30 20 8 19 86 93 14 91 15 31 25 82 11 74 87 26 16 92 1 7 42 84 41 85 39 40 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 10 0.31 11 0.08 12 0.12 13 -0.14 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 1.16 23 -0.15 24 0.78 25 0.16 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 4 -0.34 5 -0.23 6 -0.57 7 -0.55 8 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 6 acceptor 1 7 donor 1 8 acceptor 6 12 13 15 19 20 21 rings 6 8 9 10 17 23 25 rings 6 9 10 11 14 16 18 rings 25 0 0 0 0 0 0 0 1 2