51360281 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 60 8 8 8 8 7 7 7 7 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 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 17 18 18 18 19 19 19 20 20 20 21 22 22 22 23 23 24 25 25 26 27 28 28 28 29 29 30 31 31 31 33 14 15 12 38 13 41 16 14 17 21 16 18 28 24 25 31 21 27 17 33 32 33 32 59 60 13 14 34 15 35 36 16 37 27 23 39 40 20 24 26 22 42 43 44 25 45 46 26 29 30 47 48 49 32 50 51 52 30 54 53 55 56 57 58 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 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 2 1 1 1 1 1 1 12 2 14 13 34 2 1 13 3 12 15 35 1 1 14 1 5 12 36 1 1 15 1 13 16 37 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 60 -1.2976 -4.1118 -3.1486 0.2225 -2.4266 1.4398 4.8921 -1.5184 -4.7347 -5.0128 -3.1902 -2.7473 -2.1904 -2.5229 -1.0208 0.2606 -3.4453 2.746 3.3674 2.8031 -1.2899 3.7651 3.3093 4.3745 4.2199 2.8364 -2.8615 1.4133 4.3107 4.8345 5.8646 -3.6974 -5.4434 -2.1796 -1.9375 -3.3272 -0.938 -4.1927 2.6736 3.4108 -2.7445 1.8498 2.6032 -0.3293 3.2769 4.6366 3.3644 4.8989 2.0585 2.3937 0.6861 1.1483 5.6134 4.6971 5.4379 6.7689 6.1823 -6.5015 -3.8178 -2.209 1.8007 2.0414 4.1497 2.5698 -0.2274 3.1023 -2.3001 -2.2264 -0.8838 -3.3003 -4.7656 2.0139 3.3884 1.2688 3.0639 2.8867 -1.1314 2.9671 -0.7491 -1.857 -0.9329 -3.0336 1.5979 -1.0131 -3.4218 0.5437 -2.3646 3.4777 1.3668 0.0808 -2.6029 -3.4758 -2.0338 1.5448 3.959 1.4295 3.8279 2.6211 3.1806 3.7382 5.0113 -2.1814 -1.4908 -0.4564 -3.8825 -2.7612 -3.7411 -4.2789 0.7118 3.324 2.8741 4.5365 -0.0433 2.1764 -2.4323 -1.9961 -3.6505 -1.9305 -5.5572 -4.8994 -0.9628 1.2563 -0.1586 1.6003 -0.2444 -0.3276 -0.4026 0.1412 -0.6213 -0.421 0.0861 0.8892 0.5729 -0.4203 -0.3404 0.4084 -0.3462 0.2661 0.714 1.5701 0.0491 1.6507 0.0926 -0.2463 0.2517 0.8655 -0.1038 -1.7443 -0.8405 -1.0058 -1.4429 -0.1483 -0.6374 1.7013 1.4716 -1.1483 -1.117 2.0327 1.3404 -0.1428 -0.3588 1.1351 2.5839 0.1887 2.1419 2.2602 -0.3565 0.3312 1.6057 -2.2042 -2.2924 -1.817 -1.7543 -1.4542 -2.4372 -1.3251 -1.3992 -0.8526 0.0484 0.29 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030FB21900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.4012 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.916 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10928967 22 18189904102138986314 1100329 8 18339922620064157169 11014199 57 18409729573512474562 11186622 123 18408605830032804698 11285246 1 18260270749951123858 11455722 242 18337953378145062574 117089 54 18200324229781713006 11756154 67 18337959965331742158 12633257 1 18197500619200908252 1361 2 17762614392639391611 13631057 29 18340491162033557236 14117953 113 17472693633366023276 14251757 5 18194971734247156762 14863182 85 17761205914276238856 14866123 147 18342181008315203633 14931854 50 18261677068820848022 15001296 14 18408601461428598752 150020 26 17559677235649205550 15250474 111 18408040689392620972 15320294 125 17321255711288203026 15320467 1 18339079397224065358 15721738 15 18046029792962461127 15968369 26 17543336615557993511 17492 89 18412825811009389870 17909252 39 18271529792760006618 19319366 153 17172096019603227426 19930381 70 18120648299588303459 19958102 18 18262219055229425429 20764821 26 17980493264938810838 20775438 99 17688256444308618109 20775530 9 18410566275970153862 21703447 108 18199459055326340864 21792965 302 18260269660062970148 23379529 103 18125449618539199190 23559900 14 18266451191094994831 3146121 3 18336260151828934698 3737641 26 18337680835364886322 4394409 98 17395267154029657044 4435113 14 17199684965631458638 463206 1 18263932038463043048 508706 21 18127975204626264942 5309563 4 18124034799712547567 56633871 153 18268433421459761067 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 620.78 12.17 6.58 1.25 2.26 0.28 -0.12 11.56 2.44 -3.25 0.03 1.03 -0.13 -1.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1355.787 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.4 Conformer RMSD 7 2010.09.21 1.4 Diverse Conformer ID List 6 2012.02.08 1 13 27 52 68 64 87 11 21 91 89 63 75 14 49 12 96 43 18 33 58 23 80 47 93 28 73 81 24 79 46 20 66 70 74 8 41 83 45 34 38 6 57 72 31 98 4 51 95 69 50 29 100 97 26 77 5 19 15 88 65 40 2 32 35 78 42 17 101 7 55 60 54 67 92 16 90 56 76 48 71 61 39 82 22 10 62 36 59 84 37 3 9 53 99 85 44 94 30 25 86 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.56 10 -0.62 11 -0.9 12 0.28 13 0.28 14 0.54 15 0.34 16 0.57 17 0.11 18 0.44 19 -0.14 2 -0.68 20 0.14 21 0.04 23 -0.14 24 0.1 25 0.37 26 -0.15 27 0.23 28 0.3 29 -0.15 3 -0.68 30 -0.15 31 0.37 32 0.41 33 0.47 38 0.4 4 -0.57 41 0.4 44 0.15 49 0.15 5 0.05 53 0.15 54 0.15 58 0.15 59 0.4 6 -0.66 60 0.4 7 -0.84 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 11 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 7 cation 3 5 8 21 cation 3 5 9 17 cation 3 9 10 33 cation 5 1 12 13 14 15 rings 5 5 8 17 21 27 rings 6 19 23 24 26 29 30 rings 6 7 19 20 22 24 25 rings 6 9 10 17 27 32 33 rings 33 4 4 0 0 0 0 0 1 3