4104515 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 16 16 8 8 8 7 7 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 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 13 13 14 14 15 15 15 16 17 18 18 19 19 20 20 20 21 23 23 24 24 25 25 26 26 27 28 28 28 11 12 12 10 22 28 22 8 10 12 8 9 31 29 30 13 14 11 18 16 32 17 33 16 17 22 34 35 19 36 21 37 21 23 24 38 25 39 26 40 27 41 27 42 43 44 45 46 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 11 1 10 18 19 36 3 1 19 18 37 21 20 38 3 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 2.1621 -0.3309 0.4521 -8.4058 -8.387 -0.1265 -2.2303 -1.555 -3.5936 0.7366 2.1138 0.4308 -4.4161 -4.1919 -6.3622 -5.7883 -5.5642 3.1628 4.5096 6.9425 5.5565 -7.7928 7.3182 7.844 8.6303 9.1562 9.5493 -9.8202 -1.6843 -1.9471 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ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12247680465420284268 10076449 9 17821447959025043021 10299344 5 17989205941264100182 10674148 151 17418372497898539243 10883706 142 13406790035091544050 10904742 90 9007059062845975812 11135609 99 17631728387108861031 11315181 36 15647053747087607117 11476731 38 18335988640574437700 11524674 6 15123502619224977532 11672396 167 18116147772171351226 12082328 90 18040429949886295415 12089408 11 17418092152550519817 12236239 1 18130222766361879977 12498461 61 15697990865217467719 12522641 24 17560796684989631080 12539745 222 17131837530164207417 13540713 4 17533792756124595872 13540713 5 12173894495450050376 13673619 4 17989481914498851776 14150023 24 11312059841800031516 14251764 46 18186803582180063339 14344974 52 15068631521004426478 14428016 86 8286203859408263996 150020 25 17095524011025452788 15198563 99 17604144818802633892 15301273 46 13758078489459242896 155225 1 12107781896617538175 15849732 13 17312824879575069926 1818759 1 18272371979279337247 18643901 69 18131071511459159534 20105231 36 18260831518857769299 20554085 129 13551469294208311052 21049683 271 17821728346948201877 21150785 3 17894911828498043874 21267235 1 18409166610695516681 21403212 168 10663820775943939664 21591340 7 8862938368616414433 21792934 111 12463568470271359154 21792961 116 17385444297577826825 21895431 317 18191302677675033842 22224240 67 10303812090134172377 232437 2 18131353007315016575 23559900 14 18260831557665319272 23576562 1 17241332515411205591 246663 6 17489869341185220234 24893992 56 7997678793171770405 249057 3 16443351995897624198 335352 9 18333449863377106003 4516262 110 8358265825981479433 5219985 9 18343018891330142600 5381727 24 8646766690668318065 54039377 194 18412545431697680655 5470011 282 17894347766195929838 5937810 71 16226317115791027157 5969126 39 18336262358376553300 6081469 158 17095521769965192830 636775 8 14490764494753157561 67123 10 18259987076003521082 9953998 17 12751232619309070365 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 556.36 34.01 1.95 1.14 5.6 1.83 -0.14 -17.49 -5.85 1.46 -0.36 -1.48 -0.2 -0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1167.644 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 315.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 68 4 78 49 74 41 29 58 3 37 77 83 44 85 23 80 24 62 34 7 15 56 76 64 72 67 69 28 39 47 6 2 57 30 55 84 79 27 31 18 43 52 75 51 12 26 42 65 9 13 35 17 40 19 71 38 22 25 5 70 46 8 45 11 82 21 63 61 73 10 33 60 54 16 81 36 48 14 59 53 50 32 66 20 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.24 10 0.62 11 0.12 12 0.58 13 -0.15 14 -0.15 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.38 20 0.03 21 -0.18 22 0.63 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 3 -0.57 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.42 7 -0.87 8 0.67 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 cation 1 7 donor 5 1 6 10 11 12 rings 6 20 23 24 25 26 27 rings 6 9 13 14 15 16 17 rings 28 0 0 0 2 0 2 0 1 2