70649030 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 8 8 8 8 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 2 2 3 4 4 5 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 21 21 21 7 9 6 28 10 15 21 6 7 10 22 8 23 24 25 9 11 12 13 14 26 15 27 16 17 15 29 18 30 19 31 20 32 20 33 34 35 36 37 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 5 6 7 10 22 3 1 6 2 5 8 23 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 -1.1933 -0.0113 1.3422 -4.8918 0.8695 0.1774 -0.1428 -1.1743 -1.7759 1.6174 -1.8516 -3.0181 2.7049 -3.0982 -3.6798 3.4436 2.9849 4.4625 4.0037 4.7425 -5.5113 1.5877 0.7728 -0.5975 0.345 -1.4057 -3.4733 0.8693 -3.5554 3.2658 2.4165 5.04 4.2213 5.536 -6.4657 -4.9161 -5.7417 1.9912 1.0452 1.2336 -0.961 1.5894 0.5308 2.596 0.1572 0.8989 0.9576 -0.957 0.5161 -0.0166 -1.3291 -0.5941 0.1018 -1.046 -0.8092 -1.9571 -1.8387 -2.1089 2.1679 -0.3827 3.1628 3.3316 -1.5449 1.0869 1.2174 -2.2022 0.8967 -1.1558 -0.7156 -2.7593 -2.5478 -2.2558 -3.0135 -1.9506 0.8866 -2.5854 1.8951 0.7913 -0.4094 -1.2675 0.1268 -0.7228 0.3008 0.7297 -1.241 0.8151 0.4307 -0.7365 0.2932 -0.7465 1.3292 -1.0254 1.0505 -0.1268 0.2124 -1.0026 -1.364 -0.6962 0.7773 -2.0398 1.6211 -2.9604 -1.1893 -1.4635 2.249 -1.9405 1.7496 -0.3436 0.7286 0.3772 -0.8466 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043604C600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.6323 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.629 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11140007 195 16773527619825887670 11578080 2 18188472632416069572 11640471 11 9943518614049543436 11725454 13 11600007617808989023 11796584 16 18409453574724834223 11961588 58 12035736478178534339 12251169 10 17203328939811142205 12403259 327 15410894097531681886 12553582 1 18341885299326491014 12633257 1 16845570945798088747 12670546 177 15430044283047027026 12714826 92 18188195512213520924 12824470 246 18188766146200927722 12892183 10 17489585641030250914 13103583 49 18202015317255965187 13533116 47 18192995048811569347 13544653 18 18187368731003648945 13911987 19 15720546238054299446 14178342 30 17702126715416814273 14251764 30 18341339903020985702 14251764 38 11599740462127448874 15061688 2 10664101159719077031 15209289 33 18411420592025716266 15295992 7 13470400093513896286 15342816 4 18261398823601657662 15375462 189 18410009957477795214 16945 1 17703785886277927252 17349148 13 17274538845387203013 17804303 29 18131634465122258185 1813 80 18260556610289351316 18186145 218 8213872542799110224 18222031 100 18201994456467725087 193927 3 18260272962128078659 19784866 135 18341610369600104961 200 152 17241051998839649992 20291156 8 18410571790512859810 20388580 30 18040721397771857572 20871999 31 16008746896810032511 21033648 29 15482393049494682603 21475661 188 13110974110465515075 21637258 2 18259980483212994914 21731516 1 18337659854803059828 22620623 9 17096354056362854293 22950370 63 18408891723845119234 23227448 37 8646469830912654835 235170 7 15864067659021811858 2838139 119 12247129537587156331 328317 168 7925910374359361835 351380 3 18410577288008240698 4072396 5 17846787330148373943 4325135 7 18410294727448756916 46194498 28 16516250781071971463 465052 167 18270971236099589183 5104073 3 18131351894928796944 57724786 102 13326564190435228362 58807428 26 16200434667306640615 6786 2 10070586866152964325 7097593 13 17914042359826389071 7970288 3 18410011035246607123 83771 10 18335138683014200232 8509985 295 16630529570002881075 960060 61 16950278524843502599 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 408.69 9.66 2.28 1.55 2.55 0.29 0.39 -9.01 -1.26 0.22 -0.35 -0.48 0.24 -0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 893.8 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 219.3 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 66 69 51 72 44 9 45 21 57 26 42 54 41 56 10 47 58 74 31 13 25 71 48 20 52 65 16 29 59 60 24 64 73 17 55 50 18 46 12 35 53 49 36 5 68 23 19 22 75 67 33 40 32 63 70 11 14 34 30 37 39 38 62 6 4 61 28 27 43 8 2 15 3 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 0.42 11 -0.15 12 -0.15 13 0.09 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 0.28 26 0.15 27 0.15 28 0.4 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.36 5 0.06 6 0.42 7 0.28 8 -0.14 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 6 1 5 6 7 8 9 rings 6 13 16 17 18 19 20 rings 6 8 9 11 12 14 15 rings 21 2 0 2 0 0 0 0 1 2