11644907 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 8 8 8 8 8 8 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 2 2 3 3 4 5 5 6 7 7 7 8 9 9 9 10 11 11 12 12 13 13 15 16 16 17 17 18 18 20 21 8 10 7 28 15 30 14 20 31 19 8 11 12 13 10 14 15 18 16 22 17 23 14 24 21 19 26 19 27 20 25 21 29 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 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 0.1865 2.506 -4.3876 -2.2969 -3.4518 4.8378 2.1633 0.6693 -2.0843 -1.1723 2.7411 2.7212 -0.1059 -1.5739 -3.4578 3.6019 3.5819 -1.6307 4.0673 -3.0019 -3.9132 2.433 2.3978 0.2694 -0.9229 3.9829 3.9483 3.4762 -4.9822 -3.955 -4.4244 -0.3576 2.4118 1.2475 2.8722 -3.4085 -2.1679 1.0222 0.9411 0.506 -0.5484 0.4558 0.3574 2.0352 1.8858 0.2523 -0.5677 -0.6668 -1.8661 -1.2141 -2.1236 -1.0667 0.9103 0.7373 3.0513 -2.6911 -0.9432 -1.1151 2.4868 -1.2664 2.1153 -3.4023 -0.0265 -0.0922 0.037 0.0301 -0.0125 0.069 -0.0347 -0.0197 0.0054 -0.0135 1.2387 -1.269 -0.0018 0.0122 0.0182 1.2852 -1.249 -0.0198 0.0377 -0.0069 0.0121 2.1782 -2.2362 0.0059 -0.0345 2.2275 -2.165 -0.1017 0.0222 0.0387 -0.0017 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B1AFEB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.0011 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.776 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18333730221683503115 10616163 171 18411986900648688286 10618630 7 18337953492773588558 11405975 8 18343305881207742129 12236239 1 17676774180313549124 12553582 1 17908982454312571743 12555020 224 18337662032573083935 12633257 1 18272101456563813289 13140716 1 18341051908246242969 13296908 3 18339924930001863439 13862211 1 18411980274347457295 14178342 30 18264471924283582666 14223421 5 18269268135464003608 14866123 147 17192928384599336418 15042514 8 18409452497014928163 15196674 1 18410575115049700805 15442244 35 18410012147658129384 16752209 62 18262790770741137497 16945 1 18410575063505084845 17492 89 18337672047804380234 17804303 29 18413109441801265593 1813 80 17603302678219368436 18186145 218 17240478138999442363 19141452 34 18341895182188390915 19591789 44 17690283711821696619 19862831 5 17530683208138569858 20281475 54 18339082691341966925 20291156 8 18335702788118554418 21197605 99 12929710226193275978 21267235 1 18408892845237921339 21634736 98 18261116317679782540 221490 88 18336271257437351554 23184049 29 18411417340872395572 23366157 5 18043249252351118060 23402539 116 18271516503878206037 23559900 14 18342175570575578356 2748010 2 18196083576662573717 312423 11 18188220886859095816 335352 9 18338798914584721309 474 4 17096947969163319668 5104073 3 18342742952771381779 5281201 14 11963384107824279410 5385378 56 17620484506800882473 559249 180 17971189219024440882 59755656 215 18195525887875012439 633830 44 16660365891553429357 67856867 119 18261113032552385108 7364860 26 18340486781129959448 74978 22 18409167697232636660 9709674 26 18340766034869456618 9981440 41 17539980889255019416 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 396.95 8.72 2.91 0.92 1.93 0.37 0 4.29 -0.14 -1.98 0 1.04 0.05 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 886.081 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 208.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 2 6 5 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.16 10 0.08 11 -0.29 12 -0.29 13 -0.14 14 0.47 15 0.08 16 -0.14 17 -0.14 18 -0.15 19 0.54 2 -0.68 20 0.08 21 -0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 29 0.15 3 -0.53 30 0.45 31 0.45 4 -0.57 5 -0.53 6 -0.57 7 0.69 8 -0.06 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 6 1 8 9 10 13 14 rings 6 7 11 12 16 17 19 rings 6 9 10 15 18 20 21 rings 21 0 0 0 0 0 0 0 1 12