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04281D9F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.8406 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17458355117308597559 10074138 170 17023194876529120755 10280341 67 18126840732983473416 10533779 1 18339067315887691836 10554248 39 17202779111136311142 10638233 991 18200875072226671749 10673678 19 18343868792375004447 11386260 185 18128818534803836710 12422481 6 17022901220486789423 12821665 9 18341887533395371951 12925494 130 18338233889903684984 13551218 46 8286191756469790889 1361 2 18409732850631414336 1361 87 12463282682767532420 13878862 14 18263628594401598502 13885169 86 18335424598839791805 13944108 23 18269278972236170984 13955234 65 17971189227335704067 14168556 18 18334862775170187147 14216079 64 9367340436629954293 14251764 30 9151177549561722768 14251764 75 18412544314378592018 14347332 77 9511458918635080975 14565420 104 18040995115980090330 14739800 52 18261668169205765147 14848178 5 9007057954812679850 14848178 96 18412825768191787194 14931854 50 17775015613349845336 14951699 99 18187653530649186828 15183329 4 16415759704612252313 15198563 99 17480577587484265974 15475509 35 11675175786245418710 15519825 34 15936982962877061577 15803439 3 16630251424095109798 16993089 31 12966835902203677685 17492 89 9079122154943299878 19438510 23 18261950851637654266 20058555 10 18410856551435418609 20691028 202 18408608054245836381 20715895 44 18412543228532302330 20775438 99 10735004249985637196 21033648 29 18186808010671471866 21315763 87 11314314970655794372 21315764 268 18190458251329969007 21344244 181 11887662996740306709 21641784 216 15984824779538725787 22061861 79 10951755370793666539 23516275 100 18408879659478411412 23522609 53 17346049857671215899 23559900 14 18340208467138915470 23569914 152 9365407361970544531 249057 3 18129098923170379614 270888 7 18338233868871648068 2748736 6 18410565202123003720 2838139 119 18341044125507085255 2916195 48 18261957345675924711 3472631 163 18343021081858266350 34797466 226 17917436384902687135 3504750 166 11674872291430108883 3525247 18 17914037957407447240 376196 1 18410295813559583442 3882209 13 17101461537568378187 3918712 181 18336255761370180781 44317340 157 18272654523708406967 474113 269 12396297089251213427 50009960 94 10519156841962556116 5104073 3 18040150730121577378 5109719 28 18336837458828754737 57091435 61 18410571747695179146 5718773 13 9871482997802621380 59682541 35 18114758079540424755 59682541 52 16702030760134290860 6697151 62 17103937250885461227 6712543 237 14996277024683909657 6898599 12 18201715206374375031 7970288 3 9439107750491516481 9849439 229 18336259137319535578 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 532.82 20.47 4.04 1.3 10.77 0.79 0.03 21.8 0.76 -5.11 -0.77 0.07 0.24 1.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1140.777 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 10 15 3 30 28 29 17 26 21 16 18 14 27 4 12 33 13 25 6 23 31 5 8 24 2 22 11 19 20 7 9 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.2 11 0.3 12 0.27 13 0.27 14 0.54 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.1 21 0.1 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 0.54 3 -0.57 4 -0.81 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.73 50 0.37 6 -0.8 8 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 15 16 17 18 19 20 rings 6 21 22 23 24 25 26 rings 8 4 7 8 9 10 11 12 13 rings 27 2 2 0 0 0 0 0 1 4