60193784 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 16 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 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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 14 14 15 16 16 18 18 18 19 19 20 20 21 22 22 22 23 23 24 24 25 25 27 27 29 29 30 31 31 31 26 29 17 23 52 28 31 10 11 17 12 16 22 15 21 44 26 30 10 11 12 13 32 35 33 34 36 37 15 20 17 18 19 38 16 23 39 19 41 42 40 43 21 24 25 26 45 46 47 48 27 49 28 50 28 51 30 53 54 55 56 57 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 16 6 15 23 39 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 49 50 51 52 53 54 55 56 57 -5.462 2.8656 -2.991 3.6444 1.673 -2.4053 -0.5793 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0.9107 1.8481 0.8118 -1.9627 1.6241 1.027 -1.652 -1.0748 -2.3056 -1.2861 -0.3996 -0.142 -0.4496 1.1126 -1.7129 -0.5094 1.3348 0.8049 -2.8383 -3.1315 0.325 0.1884 0.8602 -3.4935 0.7277 2.5583 1.0767 1.5544 -0.1999 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967BF800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.409 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.151 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17917718963976416129 10074138 170 17112110964216350058 10411042 1 18267870484602848518 1100329 8 17906449931072952020 11227688 84 17980469067204562927 11297750 10 18114460059701200509 11578080 2 17822290120201553045 12107183 9 18126299545375042433 12293681 160 17109568901833721741 12788726 201 17329690043145207548 12988421 55 17908965940316604704 13140716 1 18123188167353620816 13383668 251 18339631343233683275 13540713 4 18114447995196062493 13785724 45 18200044923630948134 14363568 33 18410856560209547240 14444916 359 18193843876099231172 14739800 52 17489584619112819721 14787075 74 18041857099016375522 14790565 3 17979077411521192169 14849402 71 18340781406668263642 14955137 171 18197787608778840918 15081414 286 18341604911519591330 15420108 30 18058448866897116679 15775530 1 18042667464939538533 15927050 60 18053950829484535582 17980427 26 18199466752054785708 1813 80 18058460798226730718 18393751 57 17832985332162353697 20028762 73 17187852454510127926 20101258 96 18124314900547402978 20642791 268 17844544214437106859 21049683 271 18261408736201554334 21304253 13 18269001881982901667 21639891 77 17973439910530698900 21927370 108 18197787587736651130 22182313 1 17895179009781435055 244849 19 18041266713296391463 249999 5 18339647861693325331 25223398 141 17098624454118823637 3411729 13 18200040658617412971 5171179 24 18335413539841855741 5265222 85 17974573799763274868 552612 73 18114467756166784429 6086070 43 18341331068573405501 6371380 46 18053396675983040096 6669772 16 18268147746606590716 9896288 288 17328586632177770234 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 604.28 11.28 6.32 1.62 13.73 5.3 0.57 -5.24 -4.56 -14.03 -1.55 1.96 0.24 1.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1313.867 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 335.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 26 9 21 17 25 24 12 8 23 7 18 14 13 22 5 6 19 16 15 10 3 4 11 20 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 42 1 -0.08 10 0.22 11 0.22 12 0.27 13 -0.16 14 -0.1 15 -0.33 16 0.45 17 0.63 18 -0.2 19 -0.2 2 -0.57 21 -0.15 22 0.45 23 0.28 24 -0.15 25 -0.15 26 0.2 27 -0.15 28 0.08 29 -0.11 3 -0.68 30 0.08 31 0.28 38 0.1 4 -0.36 40 0.1 41 0.1 42 0.1 43 0.1 44 0.27 49 0.15 5 -0.51 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 6 -0.81 7 0.03 8 -0.57 9 0.16 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 4 5 9 10 11 rings 5 1 8 26 29 30 rings 5 7 13 15 20 21 rings 6 20 21 24 25 27 28 rings 6 6 9 12 13 15 16 rings 31 1 1 0 0 0 0 0 1 1