60189253 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 8 8 7 7 7 6 6 6 6 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 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 15 17 17 18 19 19 20 21 21 21 22 22 23 23 23 24 24 25 25 26 26 26 27 28 28 29 30 30 30 14 45 16 18 27 30 9 11 15 12 13 18 16 21 44 9 10 12 31 13 32 11 14 33 16 34 35 36 17 37 38 39 40 41 20 42 19 20 22 43 23 46 47 24 25 26 48 49 27 50 28 51 52 53 54 29 29 55 56 57 58 59 1 1 2 2 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 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 8 9 12 10 31 2 1 9 5 13 8 32 2 1 10 8 11 14 33 1 1 11 5 10 16 34 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 -3.8373 -3.1039 2.3472 5.8486 -2.4814 0.5052 -5.2689 -1.7746 -1.5088 -2.5794 -3.4249 -0.4055 -0.0861 -3.4121 -3.1474 -3.8903 0.589 1.8116 2.5721 1.9515 -5.9719 3.9577 -6.3397 4.2504 4.9773 -7.224 5.5626 6.2895 6.5822 7.2114 -2.3742 -1.5845 -1.9056 -4.2544 -0.3385 -0.0926 -2.8116 -4.2899 -3.8292 -3.7209 -2.4135 0.1462 2.4476 -5.8308 -4.3686 -6.8732 -5.3452 -5.4291 -6.8607 3.4631 4.771 -7.5083 -6.707 -8.1409 7.0829 7.6223 7.2566 7.569 7.8535 -1.6514 -1.1999 0.2467 -2.7939 1.5203 1.1629 -0.4396 1.4395 2.106 0.1899 0.7029 1.1675 1.7044 -0.335 2.5326 -0.411 1.7911 0.6999 0.7956 1.3192 -1.4331 0.3075 -2.6622 -1.0285 1.1817 -2.3285 -1.4904 0.7198 -0.6161 -3.1981 2.0908 3.1961 -0.6106 1.3151 0.2238 1.9814 -0.3835 0.2902 2.0679 3.2397 3.0995 2.203 1.3991 0.2586 -1.9633 -0.9546 -1.7301 -3.1543 -3.3801 -1.7212 2.228 -3.2463 -1.6825 -1.8241 1.4016 -0.9075 -4.2633 -3.0957 -2.6746 -2.0387 1.3788 -2.0705 -0.0899 0.7568 -1.0118 0.9859 -1.5418 -0.1779 -1.1819 -0.0193 -2.1504 0.1101 -2.3441 1.5687 0.8614 1.2613 -1.0606 0.2417 1.3163 1.7651 0.3498 0.9426 0.0755 0.7268 -0.2505 0.1778 0.8294 0.5547 0.0346 -2.1909 -0.2804 -0.8421 -0.3971 -2.7005 -2.8143 -3.2583 -2.537 2.2889 0.9588 2.1519 2.1603 2.2794 0.5083 -2.7909 2.1625 2.613 0.5808 1.5862 -0.2141 0.9393 -0.7752 -0.9668 0.0704 1.1218 0.6536 -0.2148 1.0648 -0.6819 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03966A4500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.7684 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.366 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16845577551420776169 11135609 12 18115023129349307262 12422481 6 16701456742050439796 12633257 1 17132117982775164017 12760667 363 18260832631274917203 12895837 130 9871454427142007643 12954195 1 16153972622480554527 13103583 49 17346595309073336804 13757389 114 17169541905821734181 13782708 43 17969215630772145626 13911987 19 13479428140782485528 14251764 30 18408041822763126282 14556957 393 14273740607806741630 14739800 52 12175341336677257942 14931854 50 14779259808780604712 14950920 106 17060329781643973666 15064981 113 13984651530564576170 15082195 135 12901542455774366958 15238133 3 13829856858582436992 15461852 350 16298382445460686424 15510800 12 18260542321255605674 19438510 23 11455900156601039983 19784866 240 17894354410404737433 19958102 18 17022902354495448594 20105231 36 17775013371751281758 21637258 2 18187646950906982001 21756936 100 12607401087668416725 21987483 16 16913114096445339647 22393880 68 15864340368022655428 2838139 119 10087654662623216499 3004659 81 16370999767461860921 3388396 114 14202270213076278254 392239 28 17703785925122264550 437815 12 17967812799604846793 474113 269 18272926151321964807 484985 159 18260828142912591593 5385378 56 14189310239543964252 5718773 13 18410293657554040203 6009941 240 18268430127077998440 7970288 3 18261677072989727659 9896288 288 17772762576036725673 999808 66 18410295800304786459 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.97 18.32 2.94 1.9 7.96 1.72 0.85 19.28 -5.36 -0.02 -0.56 -2.25 -0.3 0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1244.883 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 21 9 33 15 27 26 31 18 34 19 20 3 10 28 4 29 13 23 35 5 32 7 22 25 17 30 6 2 12 14 8 16 11 24 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 -0.68 11 0.33 12 0.3 13 -0.03 14 0.28 15 0.27 16 0.57 17 -0.15 18 0.62 19 -0.01 2 -0.57 20 -0.15 21 0.3 22 0.03 24 -0.15 25 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 0.28 4 -0.36 42 0.15 43 0.15 44 0.37 45 0.4 5 -0.81 50 0.15 51 0.15 55 0.15 56 0.15 6 -0.47 7 -0.73 9 0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 5 8 9 10 11 rings 5 6 8 9 12 13 rings 6 22 24 25 27 28 29 rings 6 6 13 17 18 19 20 rings 30 4 4 0 0 0 0 0 1 2