886312 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 17 16 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 13 13 14 15 15 16 16 17 17 18 18 19 6 8 12 9 12 22 7 8 7 10 11 12 15 16 13 20 14 21 14 23 24 17 25 18 26 19 27 19 28 1 1 1 2 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 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 -4.3923 1.3691 0.237 -1.5743 1.3978 2.4904 2.3584 0.8199 -2.2501 3.42 3.1873 -0.2121 4.228 4.1148 -3.5241 -1.6215 -4.1898 -2.287 -3.5713 3.5138 3.107 -2.1845 4.954 4.7517 -4.0136 -0.6683 -5.19 -1.8005 -3.1459 0.8739 3.973 2.0416 0.8165 -0.1942 -0.0859 1.3748 0.7977 -1.0653 -0.8786 2.349 -1.8384 -1.7478 0.7366 -0.3294 -0.4887 -1.5547 -1.6343 -1.1413 -0.8159 2.8522 -2.519 -2.357 1.6231 -0.3147 -0.5358 -2.4361 -0.0355 -1.5875 0.2807 0.1255 0.9908 -0.8296 0.5581 -0.0471 0.0867 -1.4203 1.3814 0.0707 -0.5828 0.8 -0.4514 0.5881 -0.4893 0.5501 0.0114 -2.4992 2.4629 0.0418 -1.0197 1.4356 -0.8447 1.0917 -0.9123 0.9601 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000D862800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.9382 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.444 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17604969499625739244 11582403 64 15752248233232083504 11720765 8 12903196065675841786 12363563 72 18413111662404807271 12553582 1 18337402551538184001 12788726 201 18191883235769677520 13533116 47 17910963758056730331 13878862 14 10157496728469675563 13965767 371 11383574259866171194 14123255 52 9079117756416208203 14848178 96 8718015048569946095 14863182 85 17326057750838594717 15342816 4 18335139795658844678 15352361 1 18411417327940189831 16752209 62 18043521712275538993 17492 89 18196652011284386103 18186145 218 12396304725059493476 19862831 5 17530969059581616058 20291156 8 18407762542604257455 20600515 1 18272373027288534233 20602899 9 17394987878219068692 20645477 70 18050845821727393343 20671657 53 18411138064976936913 20775438 99 17544462511392675355 21069387 34 18058995277247550629 21250096 35 18409164406976276139 21427221 339 11599446819987416564 21452121 199 18409731789689595708 21634736 98 18187375328505938780 23184049 29 18410572898630720561 23419403 2 13895077650643425685 23557571 272 18129659686409342560 23559900 14 18340198601566621624 3004659 81 18186522081454712990 314173 41 18410296934270721179 463206 1 18334292072110018467 602551 16 18196652896073366698 633830 44 10809610533018764347 6433294 58 17688874554722758483 6669772 16 17550961720645737020 7364860 26 18124316270389223993 81228 2 18127421050649963777 9709674 26 18191865845737077595 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 390.62 8.6 3.59 1.19 2.32 2.4 0.19 -8.87 0.57 1.22 -0.38 -1.13 -0.15 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 823.638 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 222.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 17 21 27 4 30 9 20 29 6 11 3 28 1 13 10 23 7 15 8 31 14 19 5 18 25 16 22 12 26 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 -0.15 11 -0.15 12 0.52 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.08 20 0.15 21 0.15 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.38 4 -0.55 5 -0.57 6 0.04 7 0.23 8 0.29 9 0.12 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 3 acceptor 1 5 acceptor 5 2 5 6 7 8 rings 6 6 7 10 11 13 14 rings 6 9 15 16 17 18 19 rings 19 0 0 0 0 0 0 0 1 2