64962671 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 17 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 21 17 9 11 8 9 14 6 11 25 7 9 22 10 13 23 11 12 24 15 26 27 16 28 29 30 31 32 17 18 33 34 35 36 37 38 19 20 39 21 40 21 41 42 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 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 6 5 7 9 22 3 1 7 6 10 13 23 3 1 8 4 11 12 24 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 -0.9802 0.6669 0.7163 -0.5044 1.7853 1.9644 3.1117 -0.403 0.655 3.6836 0.7233 -0.2317 2.6452 -1.8132 4.8289 -0.1448 -2.1312 -2.768 -3.404 -4.041 -4.3591 2.1918 3.928 -1.3245 2.5798 2.9133 4.0538 -1.0676 0.6625 2.1143 3.5176 2.0293 5.2785 4.4869 5.6112 0.7918 -0.1763 -0.9831 -2.5585 -3.668 -4.7835 -5.3499 -2.027 -1.5481 3.0467 0.3081 1.184 0.2993 -0.6708 1.768 -0.4424 -1.2675 2.0569 2.5474 -1.8048 -0.3064 -2.2427 4.0411 -1.3761 0.195 -1.9444 -0.3734 -1.4431 0.9262 -0.1352 2.0919 1.3676 -1.777 -0.446 2.3711 2.2362 -2.612 -2.2726 -1.4341 -2.5249 -3.1625 -1.7922 4.3186 4.5815 4.3934 1.0094 -2.7785 0.0136 -1.8863 -1.8197 0.939 -1.8033 0.1031 -0.9927 0.1391 -0.1147 -0.0948 0.3947 1.1857 -1.0733 1.2055 -1.0338 0.1289 0.9536 0.9512 -0.7079 1.0135 -0.66 1.0613 0.2246 1.0069 -0.6187 -0.5985 -1.5984 1.7728 1.8121 1.8852 1.7536 -0.5223 -1.5069 -1.8594 1.9113 0.4702 0.3346 0.4589 1.9034 0.3416 1.6939 -1.3053 1.7531 0.2627 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03DF406F00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.5006 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11265709 11 18408605846790459890 11578080 2 18268406058266186633 12035758 1 16613090967514960123 12553582 1 18343024401841423886 12633257 1 17131540700484474738 12643181 29 17188125697026503574 12788726 201 18338531741753900736 13004483 165 18339349791163325864 13134695 92 18341040930294243845 13140716 1 18410855417231619985 13533116 47 18119813771144094979 13965767 371 17483707523335692235 14178342 30 18051411765193983282 14181834 199 18116157842650191988 15375462 189 18339369680909103113 16945 1 18201440208086325212 17980427 23 16271631408375616481 1813 80 18335146371106062590 20559304 39 18127980908584906713 20600515 1 18334298673358174938 20671657 53 17967817149694600295 21041028 32 18410577275291812721 21296965 67 18334008385013230824 22112679 90 18271824422673093961 2255824 54 18118128197409376166 23175994 123 17894629240676748467 23402539 116 18334851672072980842 23419403 2 18122028079465391292 23557571 272 18340201865588805194 23559900 14 16271389455381878452 25147074 1 18043551438361139484 3091708 16 8921879926974896225 3286 77 17458626748004137239 3380486 145 18053630768215351052 474 4 17620469546965209281 5845 1 18053629629932901496 6992083 37 18202569483864070179 7097593 13 18268428108506588191 7364860 26 18055072322432737113 7970288 3 18187922850737607746 81228 2 18191596241680454664 84936 182 17838062859389371209 90316 7 18271243824561650065 9981440 41 17116057648340760937 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 412.34 6.86 3.74 1.47 0.86 4.08 -0.37 -6.92 2.56 0.52 -0.32 0.26 0.13 -1.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 850.659 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 5 27 64 71 26 35 42 4 18 32 69 67 25 68 61 36 73 50 70 77 16 48 1 33 58 65 76 49 54 9 38 37 34 21 74 41 22 24 6 66 55 44 8 52 40 2 14 53 11 31 60 7 43 45 23 75 46 13 12 30 10 3 47 15 20 56 51 63 39 17 72 19 57 29 59 28 62 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 20 1 -0.18 11 0.57 14 0.12 17 0.18 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 25 0.37 3 -0.57 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 5 -0.73 6 0.36 8 0.36 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 13 hydrophobe 1 15 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 6 14 17 18 19 20 21 rings 6 4 5 6 8 9 11 rings 21 3 0 3 0 0 0 0 1 6