60186246 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 9 9 9 9 9 9 8 8 8 7 7 7 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 2 3 4 5 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 19 20 20 22 22 23 23 23 24 25 25 26 28 28 28 27 27 27 29 29 29 20 45 21 24 13 15 19 17 18 24 21 28 43 14 17 30 16 20 31 16 18 32 21 33 34 35 22 23 36 37 38 39 25 40 27 41 42 26 26 44 46 29 47 48 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 13 10 17 14 30 2 1 14 13 16 20 31 1 1 15 10 16 18 32 1 1 16 14 21 15 33 2 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 5.1347 5.5867 4.1897 -5.3843 -3.9058 -3.3535 0.9961 -2.5755 -0.3154 1.7195 0.0535 -2.304 1.3338 0.1244 0.4409 -0.3805 0.8966 -0.1358 2.8163 0.5327 -1.8657 -0.8133 3.4499 -0.4621 -1.3747 -1.2322 4.6043 -3.6945 -4.0819 2.1407 -0.6127 0.5306 -0.1412 0.3657 1.7824 2.523 3.592 1.3325 -0.3257 -0.9579 2.7098 3.8106 -1.6293 -1.927 1.2444 -1.654 -3.8404 -4.3178 -1.8769 -0.8167 -2.4913 -1.3857 -0.8149 -2.1692 4.7531 1.9632 -0.4882 0.9199 -0.1234 0.457 1.8293 2.5585 0.2812 1.5603 1.0532 -0.563 0.0112 3.8812 1.3592 -1.6967 -0.4759 -0.8198 -2.456 -2.0587 -1.4204 0.1053 -1.076 2.524 2.7822 -0.2998 1.9366 1.7108 0.6867 -0.8395 0.5508 3.7429 4.3467 -2.0679 -0.9997 0.3777 0.0207 -3.3574 5.5883 -2.6203 -0.1284 0.97 2.2357 0.3798 0.3689 1.3487 -0.1488 1.4757 -0.4903 0.0874 -4.0415 0.3224 -1.7624 1.8416 -0.7637 -0.1284 0.6744 0.9362 -2.0189 -0.4499 0.0392 0.5226 0.8874 -0.2062 1.34 -2.8656 -1.2894 -2.5575 1.0814 2.0174 1.164 -1.0208 -0.9085 1.5995 1.9424 -2.7184 -2.5544 -0.586 -0.5198 1.258 1.0179 0.8019 1.9554 1.9265 2.4628 -1.0485 -0.0589 -3.3825 3.0764 1.7675 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03965E8600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.3895 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10759866 29 17836935868702733841 10764073 3 17341549444229537858 11578080 2 17531514490374532852 12422481 6 17774449269607368891 12553582 1 18339067264463251906 12597179 24 17619621385007458133 12633257 1 16916783028395184522 14178342 30 17772215049522023385 15219462 58 17319339588875058049 16728300 4 18189608354997442659 16945 1 18199197350373678789 17357779 13 14923947872532231791 17980427 23 18131075930822790737 17980427 26 17832991920241187876 1813 80 17749681709645963886 19319366 153 17188694676542821705 22620623 9 15936679359606420334 22907989 373 13696441976419745154 229495 10 18115303509125546012 23419403 2 17750775817761717949 23559900 14 17128214618181803473 23598288 3 18263922129941991916 25222932 49 17257399834069854499 266924 78 17830720316217041884 2748010 2 17771372814977466277 298252 57 11743544454226374480 3027735 51 15214136354565717922 3380486 77 18340784722683716195 4340502 62 15051463721338229387 469060 322 18199159885374299898 484985 159 17389647606399249866 497634 4 17242183349366173786 57527573 199 17977946787619647229 6786 2 15942852954530354685 7097593 13 18269272546273668610 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 520.61 7.63 3.72 2.73 3.58 3.79 -2.01 -5.71 7.84 0.82 -1.07 -0.46 -1.58 -1.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1114.274 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 288.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 19 13 8 7 11 17 2 15 4 20 16 14 6 5 10 9 12 18 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.34 10 -0.81 11 -0.47 12 -0.73 13 0.27 15 0.41 16 0.06 17 0.3 18 -0.03 19 0.27 2 -0.34 20 0.28 21 0.57 22 -0.15 24 0.62 25 -0.15 26 -0.14 27 1.02 28 0.3 29 1.02 3 -0.34 4 -0.34 40 0.15 43 0.37 44 0.15 45 0.4 46 0.15 5 -0.34 6 -0.34 7 -0.68 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 10 cation 1 12 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 6 11 18 22 24 25 26 rings 8 10 11 13 14 15 16 17 18 rings 29 4 4 0 0 0 0 0 1 2