59366727 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 7 8 8 9 9 10 10 11 11 12 12 13 3 7 6 7 6 8 21 22 6 9 10 8 14 15 11 16 12 17 13 18 13 19 20 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 2.3319 1.2211 0.6627 4.1459 -1.1071 0.2846 2.4072 3.7015 -2.0795 -1.4867 -3.4317 -2.8387 -3.8112 3.6138 4.4875 -1.8211 -0.7527 -4.1892 -3.1348 -4.8639 5.033 3.4828 1.7172 -0.5024 1.7061 -1.4593 0.1104 0.4643 0.0616 -0.592 1.106 -1.2283 0.7631 -1.5713 -0.5755 -1.2006 0.1461 2.1586 -2.0263 1.5378 -2.6134 -0.8427 -1.892 -2.2253 0.1858 -0.3246 0.3036 0.5724 0.0044 0.0005 -0.2601 -0.5286 -0.0891 0.1019 -0.0849 0.106 0.0126 -1.4361 -0.7247 -0.1746 0.1825 -0.1595 0.1834 0.0157 0.317 0.6874 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0389DD4700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 22.0833 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18342459227152841960 10465860 250 18341044130134160440 10608611 8 18340201989968958841 11543360 7 16588600802026198678 11769659 78 18340484564256402039 12032990 46 18411986866193646935 124424 183 18410008814816060439 12932764 1 18336554896792664685 13296908 3 18410292553129694713 13690532 89 18410292506243880527 14144814 61 18411702097098352617 14252887 29 17846223228885397518 14325111 11 18411701032078559261 14965852 173 18411138056370918087 15219456 202 18341611572254419889 15375462 189 18114744832859275698 15442244 35 18411703162240082264 15536298 74 18342738559078054336 16945 1 18270410390437166373 17804303 29 18410860953486292061 18186145 218 17749102318219714013 19422 9 18261398866049969189 200 152 17775278383495516397 20201158 50 18343306946212178647 20281475 54 18335987553045599039 20645477 70 18342457066605054654 20871998 22 18058458616767848966 21501502 16 18340492273854684085 21501925 9 18341606040758289040 221490 88 18264215879576278522 22485316 2 18408321086221828982 2255824 54 18114185276320128534 23402539 116 18130499761360718453 23463225 33 18410576180127756814 23552423 10 18189054368486870725 23559900 14 18412259519993366336 2748010 2 18339922735373990485 5104073 3 18341053003483866689 5902787 121 18410570691396974858 69090 78 18272085037331251519 7364860 26 18270682111870585240 76465 3 18270952548649457135 81228 2 17700433389784279808 8809292 202 18335145318701931379 93112 12 18409450314401304533 9709674 26 18265053720015798467 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 256.44 7.24 1.74 0.67 1.6 0.16 0 -2.24 0.04 0.43 0.18 0.17 -0.03 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 535.826 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 147.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 20 1 0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.36 22 0.36 3 -0.51 4 -0.99 5 0.05 6 0.46 7 0.2 8 0.45 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 2 acceptor 1 4 cation 1 4 donor 3 2 3 6 cation 5 1 2 3 6 7 rings 6 5 9 10 11 12 13 rings 13 0 0 0 0 0 0 0 1 1