57091471 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 8 8 8 8 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 2 2 3 3 4 5 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 14 15 15 17 17 17 7 16 13 17 14 29 16 6 7 18 19 8 9 10 11 20 12 21 14 22 13 23 13 24 15 16 25 26 27 28 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 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 -1.5015 4.5692 -4.6588 -2.4859 -0.3792 0.9382 -1.5446 1.3358 1.761 -2.5611 2.5561 2.9814 3.3789 -3.6287 -3.6196 -2.5025 5.3609 -0.4686 -0.387 0.7041 1.462 -2.6015 2.8606 3.5708 -4.4157 6.2714 5.6741 4.853 -5.3022 0.9036 0.1516 -1.3013 2.8084 -1.0972 -0.7653 -0.5071 -1.4379 0.2153 -1.2217 -1.1301 0.5232 -0.1494 -0.5368 0.7926 1.5877 1.1644 -2.1892 -0.7375 -2.2046 0.7483 -2.3013 -1.6573 1.2955 1.3277 1.2739 0.8705 2.1347 -0.7083 0.5647 -1.0304 -0.9886 -0.1893 1.4088 0.7594 0.6874 -0.3962 1.3135 0.1879 -0.9975 0.7123 -0.4431 -0.4864 -0.6197 -0.0716 -0.4111 1.4816 2.446 -0.8369 2.2123 0.2777 -1.8975 1.1947 -1.1251 -1.0094 0.5965 -0.4216 -1.4138 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0367258F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.8263 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18261949657183526037 11046707 91 12103846739483599568 11543360 7 18272090487264831494 11640471 11 16877943840774052658 12173636 292 18267573608052295077 12251169 10 8935000369174704611 12507557 5 15936414476193700349 12670546 177 17917152800996352300 12670546 56 17822002104537977320 13675066 3 12973604456596374790 13705890 14 17346596348898689826 13764800 53 17604446114920682033 14123260 362 17458635505325928646 14251764 38 18262523718629363948 14350574 20 17131836516293429294 14420673 8 9438862585348174612 14739800 52 18115854373974802904 15239191 94 13973963190440768782 15537594 2 12751247999460493396 15775835 57 16660642959761715042 17134986 127 17471568833434875949 1813 80 13901917730049618208 18186145 218 17632856421218888802 19141452 34 9799692597405244025 19433438 38 18131351886555275822 200 152 16558755619784148922 20300324 65 18410293618513712237 20361792 2 14333115356655653619 20645477 70 17560814195391760078 20871999 31 18272929410710940445 21065199 12 10881696709974161782 21713013 43 17275095154809559639 22646028 28 13039181498618662548 23114952 82 17986399884109997950 231179 274 16008746909758322350 23402539 116 18188486981763992190 23402655 69 18201441333061873152 235170 7 17846509110139793388 23557571 272 18342742940123985911 23559900 14 17913197672935595730 2838139 119 18188495787133005140 3268164 11 18409158914013655429 328317 168 17894347795595698567 3472631 163 18188770544332342061 351380 180 18334575772105894308 351380 3 13758362167617143716 4028521 119 18333447634120072965 42 15 9799694804775672190 465052 167 13757502440140379935 474 4 17167869685726062412 83771 10 12463570673167179050 9981440 41 18113054947959457562 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 326.37 9.38 1.82 1.17 4.19 0.96 0.16 2.12 -3.7 -1.34 -0.14 0.33 -0.24 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 696.574 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 180.8 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 16 20 14 21 19 17 13 12 6 22 4 10 2 8 11 5 7 15 18 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.23 10 -0.15 11 -0.15 12 -0.15 13 0.08 14 0.08 15 -0.14 16 0.71 17 0.28 2 -0.36 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 29 0.45 3 -0.53 4 -0.57 5 0.28 6 -0.14 7 -0.06 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 donor 1 4 acceptor 6 1 7 10 14 15 16 rings 6 6 8 9 11 12 13 rings 17 0 0 0 0 0 0 0 1 8