1767171 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 16 16 8 7 7 7 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 2 3 4 4 4 5 5 6 6 6 7 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 15 15 15 17 17 17 8 13 16 14 5 14 27 16 30 15 16 31 8 9 10 18 11 19 20 21 22 23 24 12 25 13 14 26 17 28 29 32 33 34 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 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 3.8199 -4.9836 -0.3995 -1.0479 -2.373 -2.9712 3.8523 3.0392 3.689 3.5868 1.6683 1.2823 2.3228 -0.1103 -3.8252 -3.3872 -4.163 4.9176 2.6634 4.3626 3.9228 3.7475 4.2605 2.5564 1.0021 2.3023 -0.8 -3.2708 -4.7361 -2.5668 -1.9759 -4.7155 -3.2522 -4.7765 1.2892 0.8115 2.7795 0.8526 1.2265 -1.0307 -1.467 -0.2344 -2.3861 -2.2827 -0.1141 1.2372 2.115 1.701 -2.2021 0.2894 -2.5848 -1.1978 -2.7622 -3.247 -1.8422 -1.6645 -3.1441 -2.6538 -0.9679 3.1953 0.0383 -3.0164 -2.0344 2.2221 -1.2108 -1.7896 -2.778 -3.4909 -0.013 0.3334 -0.7068 0.3775 0.3662 0.2994 0.1021 0.0184 -1.1307 1.3887 -0.0422 -0.1137 -0.1077 -0.1894 0.258 0.3329 -1.1731 0.1343 -1.2139 -1.0643 -2.0525 2.2788 1.4475 1.4194 -0.0423 -0.1516 0.9285 0.7361 0.8395 0.4015 0.2381 -1.6829 -1.7499 -1.1891 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001AF70300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.5484 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 37.094 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18269843171418375159 11725454 13 13480858696000102830 117890 22 18272099253156212134 12410352 35 18409443657228746323 12553582 1 18262798449947607474 12555020 224 18339634561034041535 12596599 1 18200325328744226794 12633257 1 18270689662375177099 13167823 11 18411702114568463083 13255334 9 18410580595127666914 13533116 47 18202565060258719585 13911882 115 17845938412630235950 14576447 43 18267021841602719308 15196674 1 18411140259731572835 15352361 1 18410575084753068015 15537594 2 18263945330832806059 17492 89 18341617065787260095 1813 80 17312828173340271533 19141452 34 18412547587723900729 20281475 54 18410576192796738033 20291156 8 18410012147752990523 20403669 9 18337956662401729527 20621476 51 18120922915676562826 20645477 70 18409731750654679124 20681651 13 17773887569990162499 21054139 6 18194123147472350076 21315759 227 17825666918037496739 21673915 165 18341611580907696982 221490 88 18336556000799726514 22485316 2 18410293627088160377 235170 7 14635164394766328371 23559900 14 18342737412221728600 314173 41 18336553720187935874 4283 87 18335695044293143659 5104073 3 18413393154888273169 556388 4 18337385071159017363 5902787 121 18192710047508011336 633830 44 17168146758446086921 9709674 26 18335427923255002019 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 336.74 10.53 3.32 0.95 7.4 1 0 5.72 0.3 -0.4 -0.57 -0.26 0.58 -0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 651.784 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 207.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 75 68 12 77 28 66 63 56 38 76 57 71 39 40 49 32 58 72 21 51 14 70 60 6 74 20 59 67 48 24 73 65 42 11 30 41 47 53 17 62 8 26 44 18 45 36 50 5 52 13 69 31 35 43 22 64 23 29 78 4 10 54 19 46 2 27 33 3 15 61 25 34 16 7 55 9 37 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.08 11 -0.15 12 -0.09 13 -0.11 14 0.72 15 0.3 16 0.5 2 -0.38 25 0.15 26 0.15 27 0.37 3 -0.57 30 0.37 31 0.37 4 -0.43 5 -0.43 6 -0.73 7 0.18 8 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 3 7 9 10 hydrophobe 5 1 8 11 12 13 rings 17 0 0 0 0 0 0 0 1 6