46907737 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 35 16 8 7 7 7 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 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 11 15 12 7 8 11 9 10 12 11 13 9 22 23 10 24 25 26 27 28 29 14 15 16 30 31 32 33 17 18 19 34 20 35 21 36 21 37 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 36 37 7.364 -0.0618 -6.6212 -1.7075 -4.4733 0.6594 -2.7481 -2.0895 -3.9041 -3.5446 -0.3858 -5.8376 1.8069 -6.3472 1.6175 3.1111 4.1871 3.3029 5.4547 4.5706 5.6465 -2.3535 -3.1199 -1.4465 -1.9514 -4.6804 -3.5582 -3.8214 -3.6649 -7.4409 -6.0432 -5.9752 2.3402 4.0741 2.4808 6.282 4.7036 -1.6568 2.4546 -0.1338 0.4206 -0.4047 0.0698 1.3594 -0.9729 0.6165 -1.0648 0.8381 -0.6884 0.8041 -1.7499 2.1157 0.227 1.0275 -1.1351 0.4659 -1.6966 -0.8961 2.083 1.9116 -1.4226 -1.5438 1.3262 0.1017 -2.1158 -0.5737 -1.7689 -1.5327 -2.7309 2.8817 2.0885 -1.7785 1.1024 -2.7594 0.438 -0.6892 0.9877 -0.0757 0.1432 0.0005 0.3527 -0.3172 1.0188 -0.777 -0.2126 0.2136 -0.227 -0.7302 -0.6087 -0.0717 0.3123 -0.3033 0.4644 -0.1512 0.2326 1.0762 -0.5192 -1.0833 0.609 1.324 1.9236 -0.9 -1.7504 -0.6982 -1.7574 -0.4232 -0.8537 0.5194 -0.6078 0.7678 -0.3367 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 02CBC15900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 53.3839 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13398626164880595238 10299344 5 18413393133698441302 10753850 27 18040428876677208258 12107183 9 17553214207104686642 12166972 35 18341614844993561321 12236239 1 18343585170288828361 12516196 113 18411135848599764744 12596602 18 17632298968902675946 12623949 98 17987809497304879518 12760667 363 18333450919569574826 13288520 33 18407759222874132093 13533116 47 18341050821371928448 13551218 46 18341897359626404151 13583140 156 16343410705295842688 13668630 136 17530685415667656691 13685833 64 18260550030183207987 13862211 1 18334575728955748250 14211702 104 18270126841593346831 14251764 18 18272651264233761274 14556957 393 16154568475740983990 15183329 4 12757146857868245750 15188451 53 18131064948596227943 15690457 1 18201995556206621887 15706992 2 16128082461195137378 15716309 27 18342738511711971338 17492 89 18046621201833168634 17857418 61 18413108381287143911 1813 80 17822016389166992844 18222031 100 18113897173861155676 19141452 34 18343300404987666399 19784866 240 18260552233786358509 20028762 73 18342455937430160462 20526848 3 10015579523786594586 20645477 70 18114179786729782924 21150785 3 15213024851758613022 21267235 1 18409170991783464270 21365058 113 16660369207531868645 22224240 67 16773789299467415814 23198884 109 14345792730155937047 23402539 116 18409163285974059244 23522609 53 18122658082237708861 23559900 14 18116432725200438121 293599 30 10159695794062145220 3004659 81 17749107794783018916 34797466 226 16988571251180903220 351380 3 18334573534148423202 4214541 1 18341612573156022616 4325135 7 18259989297419504804 4340502 62 15626226814655311300 46194498 28 17095803325475371812 465052 167 18411142454538963166 5104073 3 18271233912600265512 542803 24 7925637691697410881 559249 180 18409728431293792797 5718773 13 18188203188169885706 59682541 35 18412255156834004562 6138700 20 18334012770317778203 67856867 119 18129379478807225961 7495541 125 17203324558902302793 77188 2 18407759253061249204 8863177 126 17460331051525835835 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 421.15 18.12 2.12 0.85 1.4 0.6 -0.04 -12.28 -3.21 -0.68 0.44 0.54 0.03 -0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 871.166 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 246.7 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2012.02.08 1 38 32 24 27 34 18 36 33 8 39 26 19 15 28 13 40 9 4 23 22 6 21 14 31 29 12 37 3 35 25 17 10 5 7 30 2 11 20 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.11 10 0.3 11 0.46 12 0.57 13 0.17 14 0.06 15 -0.11 16 0.05 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 0.11 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.82 5 -0.66 6 -0.57 7 0.37 8 0.37 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 hydrophobe 1 3 acceptor 3 4 6 11 cation 5 2 6 11 13 15 rings 6 16 17 18 19 20 21 rings 6 4 5 7 8 9 10 rings 21 0 0 0 0 0 0 0 1 1