69668453 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 8 8 7 7 7 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 13 13 14 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 14 19 15 20 12 16 17 9 12 11 12 11 27 28 16 30 31 9 10 11 13 14 22 15 23 15 18 24 25 26 21 29 32 33 34 38 39 40 35 36 37 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 3 7 18 21 29 3 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 -4.5598 -3.3642 3.0682 0.9472 1.1868 -0.7067 3.2211 -1.0084 -0.3911 -2.4087 -0.1561 1.6634 -1.2115 -3.2044 -2.6048 3.7557 3.8252 4.9312 -5.092 -3.6987 5.8077 -2.8417 -0.7593 3.5468 3.6304 4.9068 -1.553 -0.033 5.3132 3.6833 2.3578 -4.8047 -4.8376 -6.183 6.8131 5.4551 5.8853 -4.3105 -4.2762 -2.7931 0.0642 -2.405 0.5988 -0.3979 1.9678 3.338 -1.4008 0.9637 -0.2783 1.0768 2.0521 0.7314 -1.3911 -0.0516 -1.2868 -0.5901 1.8058 -0.9166 1.368 -3.1464 -2.1021 2.0515 -2.3664 2.6656 2.0494 1.6964 3.5939 4.0815 -0.2859 -2.2497 -1.1221 1.754 2.0577 1.2731 -1.7603 -2.749 -2.708 -4.0019 -2.5289 -3.5178 -0.0665 -0.5053 -0.1428 -0.2619 0.1289 0.3994 1.2291 0.0082 -0.213 0.0573 0.1719 -0.0884 -0.3816 -0.1144 -0.334 0.2478 -0.5309 -0.3473 0.1632 0.6663 -0.0862 0.2424 -0.5553 0.0898 -1.581 -0.4015 -0.0935 0.544 -1.148 1.5229 1.6779 1.1472 -0.6489 0.1671 0.18 0.7191 -0.9944 0.3674 1.3616 1.1565 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04270E6500000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.7706 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.707 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18341608256850903951 10616163 171 18411982434115010294 12236239 1 18113623348331585886 12553582 1 18336814312896678954 12555020 224 18410562977857374631 12788726 201 18191303784551619832 13140716 1 18413388756435676857 13167823 11 18335983159362886838 13760787 19 18334017219724107084 13862211 1 18342454825080194079 14790565 3 18267592308298431177 15042514 8 18411141320735967147 15099037 51 18411416181589857061 15196674 1 18411419552664261710 15442244 35 18340486785097508781 17492 89 18266741470401656591 17804303 29 18343019990756906361 18186145 218 17676761050334878686 19141452 34 18273494563592474015 20281475 54 18337109067769772508 21267235 1 18410300181065660298 221490 88 18192435387921654403 22950370 63 18337961180844370954 2297311 6 18272095942347973254 23366157 5 17972593557097577613 23402539 116 18130780123508337373 23557571 272 17916306044041584980 23559900 14 18413384346079523528 3004659 81 18260828189930371870 335352 9 18411981326118618549 34934 24 18270114746722334756 350125 39 18338800005548962924 4214541 1 18410292510185309615 5104073 3 18341895233374551874 5486654 36 18261401091392077419 559249 180 18118118066035192410 59755656 215 18268432326190801478 633830 44 17168144567580067240 67856867 119 18335980978374276740 7970288 3 18340483469415405486 9709674 26 18262521527947460386 9981440 41 17400075769587598568 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 395.53 10.72 3.11 0.73 6.49 0.18 -0.07 5.3 0.04 -1.37 -0.39 0.14 0.15 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 838.581 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 220.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 7 34 30 19 42 22 9 29 21 44 32 1 28 10 36 40 15 39 2 46 47 4 37 25 14 12 27 33 43 5 24 31 41 13 8 20 18 38 3 45 16 23 11 17 26 6 49 48 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.36 10 -0.15 11 0.41 12 0.72 13 -0.15 14 0.08 15 0.08 16 0.2 17 0.37 18 -0.29 19 0.28 2 -0.36 20 0.28 21 0.14 22 0.15 23 0.15 27 0.4 28 0.4 29 0.15 3 -0.57 30 0.4 31 0.4 4 -0.62 5 -0.62 6 -0.9 7 -0.9 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 6 donor 1 7 cation 1 7 donor 4 3 4 5 12 cation 6 4 5 8 9 11 12 rings 6 8 9 10 13 14 15 rings 21 0 0 0 1 0 1 0 1 6