56639567 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 16 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 16 16 17 18 19 19 19 20 22 22 23 23 24 24 25 17 20 12 21 9 10 11 7 12 33 15 21 40 8 9 26 10 27 28 29 30 31 32 34 35 36 13 14 16 15 37 17 18 38 18 39 20 21 22 23 24 41 25 42 25 43 44 1 1 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 2 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 7 5 8 9 26 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 3.2596 -2.6578 4.4587 -6.4565 -3.3504 2.3739 -4.7398 -5.666 -5.0599 -6.5187 -6.8956 -2.3832 -1.0137 0.0512 1.3821 -0.7623 1.6331 0.5529 4.1595 4.0389 3.6847 4.8109 4.5676 5.3262 5.2046 -4.9981 -6.3011 -5.1303 -4.9343 -4.4076 -7.5446 -6.0809 -3.0613 -6.8368 -7.943 -6.2962 -0.1486 -1.557 0.7226 2.0558 4.919 4.4895 5.8241 5.6075 -0.4093 -2.0619 -1.8596 0.9146 -0.2466 -1.5943 -0.3115 0.213 0.5441 1.2808 1.9941 -1.1371 -0.9248 -1.3424 -1.1198 -0.3023 -0.5291 -0.1166 0.1205 0.5638 -1.1979 0.9256 1.8137 2.1694 2.6136 -1.358 -0.6048 0.6227 -0.0218 1.4269 1.2779 2.2707 0.5568 1.6842 2.2441 2.9034 -1.8248 0.0098 0.3326 -2.3136 0.5969 2.1814 2.7881 3.5804 -1.9975 0.7883 1.7486 0.8751 -0.4774 0.854 -0.1157 -1.2156 1.106 -0.5402 1.747 0.0031 -0.4372 0.3604 -0.0321 -1.6531 -1.2787 -2.0773 0.5786 -0.7399 1.0537 1.527 -1.0956 1.1652 -0.1468 0.0927 -1.5778 -2.0786 2.0352 1.1505 -0.9218 -0.7228 -1.0258 2.7961 1.5461 1.624 1.3164 -2.3243 -3.054 1.5002 2.5582 -2.1167 1.9058 -0.4338 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0360404F00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.7475 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17022623100174838125 10319926 262 15285358389029136077 10498660 4 16414917577779780482 10554248 39 17773867611255922317 10670039 82 16702035170633511984 10693767 8 11743844629353808580 10906281 52 17988936561110344313 11408170 132 14548462363457710505 12422481 6 17167855353288613063 12596602 18 18259987076578430715 12661589 4 11819574635204620017 12778500 126 18411981339451614408 13150687 139 9438541597489648962 13533116 47 18114179683946129426 13782708 43 12324247183036134561 14211702 104 11242553145515464865 14251751 18 12035723236741606489 14251764 30 11674880004948662647 14347332 77 9871480806883893139 14528608 73 15698000738645393885 14739800 52 18342449361708051880 14931854 50 14261364595640663720 14951699 99 18187935013899697628 15082195 135 16558757788547481049 15183329 4 11671783775746471213 15238133 3 18060412513217792450 15348495 7 17167867482460678313 15475509 35 12685089310869788524 15475509 84 18115858604069007556 15961568 22 17917994975105957489 17980427 23 18335419127631426887 1813 80 13623530147176806102 18222031 100 10519985941863650599 19377110 9 17749959993477849955 1979834 28 17458347420458255606 20028762 73 11097847497608876816 20511986 3 18115010983783258855 20567600 234 18260264170514353909 20567600 247 8574439715827832869 20642791 268 17968659457517092358 20645477 70 11599727307285360802 20775438 99 10591457487682890676 21344244 181 11312053287996384405 21421861 104 15936408970657680182 21475661 188 18198339748674091872 21521239 73 11815893457642663661 21637258 2 11097853008356936563 21792934 111 17241037714037140413 22061861 79 12679461980531060017 22122407 14 18271528705331921601 221357 26 12679467494931672402 2303208 19 10881397660408033271 23559900 14 18339941350005228438 23569914 152 12388459598327719185 2748736 6 18201998790485761745 2838139 119 17846494829326138841 29717793 49 11095888150755035875 33382 64 11386360435241951716 3472631 163 18272932764579375316 34797466 226 17846787346779688831 3680242 22 18260831483785718049 397830 11 17386015004806492345 465052 167 14201393889797557324 504579 68 13398640416146293747 5104073 3 17967249831786294099 5718773 13 9942989736541894556 59682541 52 12679468568684123629 7970288 3 8358248221227329953 8863177 126 13623828141072055281 960060 61 14117525363244519496 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 491.66 17.56 2.18 1.86 23.69 1.27 0.19 13.63 -2.98 -1.16 -0.55 -1.32 -0.3 -1.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1060.421 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 271.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 5 7 17 15 20 12 4 10 14 24 2 13 3 22 16 21 9 8 1 6 11 19 18 23 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.2 10 0.27 11 0.27 12 0.54 13 0.09 14 -0.15 15 0.12 16 -0.15 17 0.1 18 -0.15 19 0.09 2 -0.57 20 0.1 21 0.54 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 33 0.37 37 0.15 38 0.15 39 0.15 4 -0.81 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.73 6 -0.55 7 0.3 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 5 4 7 8 9 10 rings 6 13 14 15 16 17 18 rings 6 19 20 22 23 24 25 rings 7 1 6 15 17 19 20 21 rings 25 1 0 1 0 0 0 0 1 4