51345576 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 8 8 8 7 7 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 13 13 13 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 30 30 31 32 32 32 33 34 34 34 10 14 33 8 9 10 11 12 14 18 40 19 33 53 13 14 35 11 16 12 17 15 36 37 38 19 23 20 39 22 41 21 24 27 22 42 25 30 43 29 44 28 45 26 46 28 32 31 47 48 31 49 50 51 52 54 55 56 57 34 58 59 60 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 8 4 13 14 35 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 1.3018 -1.7504 0.3854 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0.2574 1.0781 1.1174 2.0274 0.0912 -1.0402 1.5688 0.7159 0.3249 -0.5887 0.1589 2.0529 0.2757 1.1974 0.43 0.4535 -1.9399 -3.7663 -3.4633 -4.1643 -0.6197 0.0007 2.7216 1.119 2.8111 -0.0035 -2.0599 2.5855 0.4152 -1.2607 0.1196 2.2158 1.656 3.0341 0.2793 0.3279 0.3725 1.9281 1.6661 0.8138 1.1206 -0.5621 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030F78A800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 123.2245 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.777 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10794284 68 17773340975483947704 12104220 1 18198621039426125562 12107698 1 17560255724588067945 12156800 1 16108165567196385199 12633257 1 18050269651147502929 12677640 9 18197220253196516897 12786520 15 17912395072581667011 12788726 201 18197509428764369118 13103583 49 18058178228016931161 13135754 10 17623586250038610942 13402501 40 18187082810926372947 13533116 47 18339084916783885979 13583140 156 18343012320652691533 150020 26 18042709340797191907 15297060 5 17614582744308720444 15324884 4 17824794902105223109 19315092 285 18129945697599609211 1979834 28 17971755721311175473 20775530 9 18115308865192084067 21133410 38 17838898492907031231 21756936 100 16834874042054196952 22907989 373 11389518194399066948 23559900 14 18113615703759447165 244849 19 18190716753191784757 3737641 26 18051699845525011550 392239 28 18268139856635642970 4616759 239 17474358311852102594 463206 1 18336558118435258483 469060 322 15653856257149181161 484985 159 17614844011363569818 50150288 127 16980954646023804968 5309563 4 18339078194622231379 57527358 35 14905627948020908232 57816373 69 18343871004911358151 581034 39 17325778470521645852 86090 222 17967534618483587467 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 662.17 9.38 6.28 2.26 9.93 1.88 1.69 -9.5 -3.74 -6.09 -3.05 0.89 2.26 1.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1445.217 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 357.2 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 41 40 35 87 97 32 56 34 28 79 67 13 30 17 70 53 37 23 65 58 49 61 25 4 89 93 48 15 16 46 27 75 7 86 80 92 44 19 76 81 31 22 54 38 24 18 84 36 66 72 14 11 96 3 91 74 10 62 43 69 33 29 47 8 26 71 45 21 88 90 59 64 68 94 73 83 82 42 5 2 85 55 20 78 63 51 95 52 77 60 12 50 9 57 39 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.57 10 0.63 11 0.18 12 0.36 14 0.57 15 0.09 16 -0.15 17 -0.15 18 0.12 19 0.12 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.14 31 -0.15 32 0.14 33 0.57 34 0.06 39 0.15 4 -0.48 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 0.15 5 -0.63 53 0.37 54 0.15 6 -0.55 7 -0.55 8 0.36 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 15 19 23 27 29 31 rings 6 18 21 24 25 26 28 rings 6 4 5 9 10 11 12 rings 6 9 11 16 17 20 22 rings 34 1 0 1 0 0 0 0 1 27