65886 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 8 8 7 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 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 16 16 17 17 17 18 19 19 20 21 21 12 22 20 44 45 5 6 11 23 8 12 14 7 15 24 9 10 25 9 26 27 28 29 16 17 19 13 30 31 13 32 33 34 35 36 18 37 18 20 38 39 40 41 21 42 22 22 43 2 2 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 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 4 5 11 6 23 2 1 5 4 12 8 14 2 1 6 4 7 15 24 1 1 7 6 10 9 25 2 1 10 7 16 17 19 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 -5.0583 5.355 4.0898 -2.1341 -2.977 -0.8072 0.007 -2.2231 -0.8108 1.4611 -3.1149 -4.238 -4.3762 -3.3886 -0.0043 2.1492 1.4602 1.3254 2.2365 3.4074 3.469 4.1718 -1.8851 -1.0213 0.1234 -2.1365 -2.7785 -0.8886 -0.2992 -2.7611 -3.3136 -4.3745 -5.2862 -2.5336 -3.9697 -4.0285 -0.5239 2.4839 0.9778 0.9462 1.8052 1.7956 3.9942 5.0262 3.6723 -0.861 -0.3944 1.9797 0.7309 -0.5461 0.6523 -0.544 -1.7299 -1.8616 -0.5844 1.8692 -0.1034 1.4099 -0.8379 1.9222 0.7517 -0.7474 1.9501 -1.7717 0.8406 -1.7075 -0.4172 0.8051 0.4619 -0.3486 -1.6093 -2.6629 -2.1954 -2.66 2.8299 1.994 1.7708 1.7179 -1.0253 -0.0223 -1.7279 2.8638 -0.804 0.0878 -1.6648 2.9234 -2.7603 -2.6009 1.9081 2.8928 -1.1749 -0.8926 -0.6206 -0.1817 0.0453 0.5791 -0.0241 -0.5536 0.0544 0.5696 0.083 -0.6741 -0.6651 1.5015 0.5453 0.2022 2.1095 0.3763 0.038 -0.2887 -0.4672 -0.5614 -1.2549 1.6368 -1.1044 -1.6415 -0.3988 1.0944 -0.4937 -0.304 1.1528 -1.6976 -0.1458 2.1562 1.9447 1.542 0.6992 2.5025 2.627 2.418 0.3583 0.1366 -0.7849 -0.9997 -0.5048 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001015E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 70.8302 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.696 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18040148535508618603 10498660 4 17822561729707066653 10863032 1 18334017172410888514 10967382 1 18412543223377543674 11471102 20 18411981390484897412 12011746 2 18408599258547979053 12236239 1 18040992908909887370 12553582 1 18342739615281111906 12670546 177 18409448068106996308 12788726 201 18127410043002264409 13221675 6 18410292548871715819 13224815 77 18113901580275672289 13583140 156 17168143451004433363 14713325 29 16161621052469785612 14790565 3 17981335490862083001 15163728 17 16372670858096372559 15196674 1 18412262830817150053 15536298 74 18343579659624364960 15788980 27 18413110550097785948 16752209 62 18341885252192406225 16945 1 18267862955092025617 17349148 13 16845291665934431247 17959699 21 18186241714637626052 1813 80 13830136092087034458 18186145 218 17603305929567659402 18681886 176 18343858919015090330 19862831 5 18410854347795072145 200 152 17988641882670955396 20645477 70 18343301457370477686 20775438 99 16908297126991872959 20871999 31 18411138017621422831 21267235 1 18341059561719910086 21637258 2 15697722494122406766 221357 26 18341325643934628757 221490 88 18338521966039199802 22393880 68 18336817633138409973 231179 274 17530675520157744100 23402539 116 18272650104487051092 23402655 69 18409733937236157588 23493267 7 18113901550406216755 23559900 14 18272367599093183968 2871803 45 18335417976079056764 296302 2 15213020444594451899 3004659 81 18409165489867009236 3286 77 16415189074972657683 335352 9 18267868267956027884 34934 24 18412537739089499968 350125 39 18341052935329255305 4280585 95 17408254568862580686 4340502 62 16660646241528024081 474 4 17458913742266758444 4921388 177 16877955957346098571 5104073 3 18410575076078491496 543358 83 18337110038559007872 633830 44 17822009847926161900 7364860 26 18129654330780589272 9709674 26 18339636866898826555 9981440 41 17399234639319362608 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 436.03 9.39 2.19 1.15 0.1 0.37 0.47 0.1 -3.53 0.25 -0.06 -0.15 -0.25 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 956.594 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 233.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.57 10 0.28 12 0.45 13 0.06 15 -0.29 16 -0.14 18 -0.15 19 -0.29 2 -0.57 20 0.11 21 -0.14 22 0.54 3 -0.9 37 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 0.06 6 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 5 4 5 11 12 13 rings 6 10 16 19 20 21 22 rings 6 4 5 6 7 8 9 rings 6 6 7 10 15 16 18 rings 22 5 5 0 0 0 0 0 1 4