24792607 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 17 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 6 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 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 16 16 16 18 18 19 19 19 20 20 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 28 29 30 30 31 31 31 32 29 13 14 15 17 9 12 17 13 15 19 14 17 20 10 14 16 11 13 33 12 15 34 18 35 36 37 38 21 22 23 39 40 26 27 24 41 25 42 43 44 45 28 46 28 47 29 48 30 49 31 32 32 50 51 52 53 54 1 2 2 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 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 9 6 14 10 16 2 1 10 9 13 11 33 2 1 11 10 15 12 34 2 1 12 6 11 18 35 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 -4.9242 0.4098 -2.0499 4.303 -1.0681 0.0486 2.5078 -2.027 -0.2552 1.0241 2.1499 1.4614 1.2254 -1.5465 3.1502 -0.5936 -1.043 2.0019 3.1312 -3.3028 1.4892 3.013 2.8488 1.9876 3.5114 -3.4708 -4.3797 2.9985 -4.7158 -5.6247 3.5319 -5.7926 1.1761 2.6093 1.5305 0.2406 -0.8347 -1.4608 2.7389 4.2124 0.7261 3.4224 1.7734 3.304 3.2686 1.587 4.3011 -2.6416 -4.295 -6.4653 4.3657 2.7571 3.884 -6.769 -3.5014 2.5648 2.6814 1.101 -1.4547 0.5694 1.8009 0.4806 1.9541 2.4822 1.6269 0.3132 2.2833 1.7731 1.4834 2.6737 -0.2813 -0.9712 1.6203 -0.0057 -1.4563 -1.6702 0.2434 -2.6403 -2.8541 -1.3584 0.873 -3.3392 -1.8324 0.3989 -4.6045 -0.9538 3.5505 2.1585 0.2544 2.6378 3.7258 2.2246 2.3808 1.7655 -0.921 -1.3001 0.0477 -0.5328 0.1529 -3.0027 -3.388 -2.0575 1.9253 1.0815 -4.3854 -5.1381 -5.2832 -1.3092 0.9959 1.9129 0.382 -0.1068 -1.4945 -1.2908 1.2204 -0.5031 -1.0552 -0.4389 -1.0821 -1.5632 1.0473 -0.2668 0.0404 -2.3686 -1.149 -0.974 2.5171 -0.0787 0.2291 -1.6336 3.0816 0.7726 -1.0901 0.2174 0.0388 0.1131 0.631 0.4523 0.6951 0.7484 -0.6371 -1.9228 -2.6574 -3.078 -2.18 -2.8675 3.201 2.4211 0.7861 -2.5698 3.1408 2.4597 4.0884 1.7157 -1.612 0.1698 -0.2136 0.5367 1.3694 1.2561 -0.0892 1.0678 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017A4E1F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.4609 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 46.375 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17971183730331005268 11796584 16 17458626774459314779 12293681 25 18043504184624430405 12422481 6 18197473251801167618 13140716 1 17981601877233015141 13533116 47 18341617027754409891 13583140 156 18130226086007466581 13631057 29 18119823413187347742 14178342 30 17982162632663857311 14790565 3 17976551828996092588 15163728 17 11166783616990064546 15420108 30 17559941281526737926 15475509 84 17986118409233839113 15664445 248 17676777551504817668 17349148 13 17971187278131674607 1813 80 17313107466811050117 20028762 73 17764312034440239559 20691752 17 17677064438029323417 20739085 24 17971755720710568917 20775530 9 18337675191825604743 21033648 29 17775005734766770209 21421861 104 18335420162085340425 21860390 5 8574442992982689170 23419403 2 18053924191833452748 23559900 14 18335424552095739965 3421961 26 18408889503421114175 5104073 3 18200893824623761363 5265222 85 17978518855904851444 6823239 73 18408326566252283610 7288768 16 16696642246398304672 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 621.99 9.7 4.63 2.05 14.32 3.83 0.93 6.85 3.12 -2.97 0.46 -2.07 -0.95 1.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1375.741 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 337.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 4 7 3 8 9 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.18 10 0.06 11 0.06 12 0.44 13 0.57 14 0.57 15 0.57 17 0.69 18 -0.14 19 0.3 2 -0.57 20 0.12 21 -0.15 22 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.14 29 0.18 3 -0.57 30 -0.15 31 0.14 32 -0.15 4 -0.57 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 54 0.15 6 -0.66 7 -0.42 8 -0.24 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 6 8 9 14 17 rings 5 6 9 10 11 12 rings 5 7 10 11 13 15 rings 6 18 21 22 24 25 28 rings 6 20 26 27 29 30 32 rings 32 4 4 0 0 0 0 0 1 4