10668061 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 8 8 7 7 7 7 7 7 7 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 2 2 3 3 3 4 4 4 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 14 16 17 17 19 20 20 21 21 22 23 23 24 24 26 26 27 27 28 29 29 29 22 28 25 29 5 10 12 8 15 18 16 12 18 15 19 19 18 41 42 11 30 31 14 32 33 13 15 16 17 34 35 36 20 21 22 23 37 24 38 26 25 39 25 40 27 43 28 44 45 46 47 48 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 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 38 39 40 41 42 43 44 45 46 47 48 -6.5776 7.7154 0.4678 -2.8224 0.3884 -0.7956 -3.6048 -4.0001 -2.2952 1.6256 2.7814 -0.6123 -1.4314 3.3753 -2.6044 -0.7876 4.5357 -1.9241 -4.4301 4.2906 5.8274 -5.7224 5.3639 6.9006 6.6689 -6.2314 -7.4802 -7.6449 9.0235 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Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.083 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18337100160656278236 10319926 262 17095252431738106626 117089 54 11814167271986085709 12035758 1 16660366961343087023 12633257 1 16443069434573801886 12838862 33 18272356586818253048 13540713 5 15696048968368643287 13668630 136 10231757782136297836 13673619 4 10879988051962527555 13911987 19 17275103912691358031 14359421 15 12103575173261277324 14556957 393 16845301518426534705 14705955 166 17313377886088760757 14767858 380 16487253245043222751 14931854 50 16773803597518818056 15183329 4 17060340721189342616 15350500 55 18333729104802271220 15475509 35 11242265064282181237 15510800 12 10519700133022644436 15705408 1 15767484368149062513 1577012 14 18343576361432477286 16994733 274 18340199696978500001 17134984 74 12031786955614238356 17492 54 17418373584282424971 1768 4 18341338838258960497 18335252 114 18201717311050020964 18643901 69 11959733776448898281 19246450 95 13696135268704804285 19301679 30 12685363016260800898 20511986 3 17774996943247919386 20554085 129 17458347395194451451 20691028 202 18192991737465916468 21033648 29 17967540081718799818 21267235 1 8142087572390304140 21298829 104 18273500056661025384 21307412 95 12751228234200390901 21344244 181 11743825976416116749 21403212 168 17167857556975899445 21641784 216 16629964305452393425 22122407 14 18339933627368836152 23522609 53 16557642824434495691 23559900 14 17387432150298512783 24771293 8 17967813838871038061 249057 25 16916230940514729258 2838139 119 18339919329691797917 306946 40 17458614572858700101 312425 54 16950280724304387914 3472631 163 18131350821519353526 3633792 109 17632021853723757518 397830 11 18260559917926378667 406291 66 8214147352292993772 4066623 53 16343697721529192888 5104073 3 15503242100681167743 5283384 27 18411134731797498205 5372103 7 18343300340816611461 54039377 194 10881394323619637280 5718773 13 9583528611822462556 57527293 21 15719683168608091558 58902169 19 17774995769867384132 6009941 240 18040718104012333888 6058803 2 15766988341790483951 6327066 14 18272368698414576630 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 550.2 23.86 2.69 1.69 13.16 0.2 0.72 27.21 -0.4 1.36 -0.06 -2.15 -0.78 1.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1225.245 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 36 37 10 60 45 73 34 57 68 35 29 69 17 66 48 43 54 52 23 26 38 74 41 76 53 22 25 72 67 77 55 33 71 58 65 13 16 50 42 9 19 70 64 20 61 5 75 21 47 62 63 6 11 39 15 44 12 51 46 56 78 32 24 27 31 8 79 7 3 49 14 1 59 4 30 18 40 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.28 10 0.26 12 -0.03 14 0.14 15 0.19 16 0.14 17 -0.14 18 0.51 19 0.52 2 -0.36 20 -0.15 21 -0.15 22 0.14 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.01 29 0.28 3 0.31 36 0.15 37 0.15 38 0.15 39 0.15 4 0.56 40 0.15 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 5 -0.71 6 -0.58 7 -0.57 8 -0.71 9 -0.85 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 5 acceptor 1 9 donor 3 7 8 19 cation 4 4 6 9 18 cation 5 1 22 26 27 28 rings 5 3 5 12 13 16 rings 5 4 7 8 15 19 rings 6 17 20 21 23 24 25 rings 6 4 6 12 13 15 18 rings 29 0 0 0 0 0 0 0 1 6