362788 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 7 7 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 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 3 6 8 3 7 9 4 5 5 22 23 24 25 10 26 27 11 28 29 30 31 32 33 34 35 12 14 13 15 16 36 17 37 18 38 19 39 20 40 21 41 20 42 21 43 44 45 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 1 2 1 1 1 1 1 2 1 2 1 2 1 2 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 35 36 37 38 39 40 41 42 43 44 45 -0.9797 1.4035 0.0222 -0.2875 -0.2495 -2.1962 1.516 -1.2826 1.8023 -3.2276 2.9234 -3.2611 3.1471 -4.1347 3.9831 -4.2182 4.4526 -5.0918 5.2888 -5.1335 5.5235 0.5062 -1.251 -1.1726 0.5956 -1.9883 -2.6567 1.2666 0.8567 -0.3984 -1.8286 -1.8499 1.6525 1.2951 2.8618 -2.5517 2.3213 -4.1294 3.8492 -4.2503 4.6356 -5.8072 6.1237 -5.8792 6.5403 -0.7334 -1.2798 -1.7515 -3.192 -2.7167 -0.9562 0.119 -0.7373 -1.4562 0.0897 0.611 1.2677 1.9498 -0.1346 -0.2789 2.2379 2.4063 0.8356 0.1775 2.0219 1.5201 -3.868 -3.4731 -2.8123 -3.0364 -0.8711 -1.9385 0.2325 0.7812 -0.6907 0.1652 -1.6195 -0.5659 -2.2887 -1.7219 1.4487 2.65 -1.0598 -1.3202 3.1618 3.4519 0.6658 -0.5097 2.7769 1.8761 -0.111 0.0082 0.2022 -0.0994 1.3234 0.6696 0.4075 -1.5417 -1.384 0.3488 0.2133 1.084 -0.0818 -0.6786 0.3308 0.7867 -0.2625 -0.9761 0.1503 -0.2433 -0.1464 -0.3995 -0.5074 1.8775 1.9292 1.7446 0.4977 1.4707 -0.1683 -2.1749 -1.8355 -1.8602 -2.0065 -1.885 -1.4587 1.8867 -0.1722 -1.2478 0.6097 1.3568 -0.4923 -1.7754 0.2518 -0.4744 -0.2842 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0005892400000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 87.3645 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.322 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11763715 3 17184480252864236238 12107183 9 18262226739036395346 12390115 104 18335432295362826110 12633257 1 18114728413731974730 12769317 202 18340194194518855689 12788726 201 17975963581606371299 13103583 49 12107786268445449861 13544653 18 10375871891732400202 13583140 156 17458346381059950145 13590594 115 17475244500400317002 13785724 45 17832135027496184698 14123255 352 18408604768426828793 14178342 30 17458643198293331963 1420 369 9223236256043913016 14251764 30 11963384103645662240 14767858 380 18271226319161233751 14787075 74 18268145538882792675 14790565 3 18408044017871657788 14848178 96 18411138008931488881 15188451 53 14346090758453974465 15415430 10 8718826491944383033 17780758 139 11891323258011237085 17834072 32 18409450314533400568 17980427 26 18337099060639119246 19784866 34 18409450241851019211 200 152 11455897970462315674 20374829 77 10159704581443699269 21524375 3 18413666919982286467 22950370 63 9295288356538763217 23402539 116 18341887519803139774 235170 7 15123514687545553896 23559900 14 18058729078921508854 2838139 119 18273491264941799216 298252 57 17632573851067936447 335352 9 18410012118563919486 3472631 163 18127692622365707925 351380 3 8862941679925722113 394222 165 18335977550341561323 4325135 7 18341891914430266477 474 4 18410291380899087067 5104073 3 17896871257356748464 5486654 36 10087633849760365205 56616090 46 18408892836822040622 59124914 9 18337673018614253784 59682541 52 16916514644695115628 59755656 520 18334288790464561438 6328613 192 18262245521076333340 633830 44 18341615854658567711 77188 2 17255396025208916819 7970288 3 9799684896550708997 83771 10 9223229650225871763 9981440 41 18408042909906914867 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 422.21 12.07 3.03 1.11 2.2 0.98 0.15 -11.08 0.8 -0.08 -0.39 -0.66 0.29 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 895.945 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 237.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 7 5 10 15 14 13 9 6 12 3 2 8 11 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 35 1 -0.7 10 -0.14 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.7 20 -0.15 21 -0.15 22 0.1 23 0.1 24 0.1 25 0.1 3 0.32 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.2 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.2 6 0.41 7 0.41 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 cation 1 2 cation 6 10 12 14 16 18 20 rings 6 11 13 15 17 19 21 rings 21 0 0 0 0 0 0 0 1 1