20696390 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 16 8 8 8 7 7 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 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 18 20 20 20 22 22 22 10 12 21 46 19 21 8 11 19 19 22 42 8 9 23 24 25 26 13 14 17 18 21 20 27 28 15 16 15 29 16 30 31 32 33 34 35 36 37 38 39 40 41 43 44 45 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 -4.215 -4.3712 5.943 -3.1379 3.9039 4.0076 1.8627 2.445 0.3545 -4.6015 4.4744 -2.4337 -0.3053 -0.3798 -1.6994 -1.7738 -4.0548 -6.1267 4.7088 4.6888 -3.9643 4.6745 2.2009 2.2561 2.0649 2.0905 5.4415 3.8258 0.2565 0.1233 -2.1929 -2.3277 -4.3899 -4.4129 -2.9624 -6.6065 -6.4083 -6.5623 3.7437 5.3572 5.1349 3.0111 5.5443 3.968 4.9981 -3.9323 -0.4538 2.2245 0.6008 1.2504 -0.5 1.8269 -0.6312 -0.429 -0.5869 -0.1647 -1.8223 -0.506 0.626 -1.7593 0.6665 -1.7189 -1.3183 -0.0928 0.6388 -2.0955 1.1506 3.0942 -1.5897 0.1286 -1.2124 0.5033 -1.8743 -2.5822 1.5458 -2.7098 1.6211 -2.6445 -2.2947 -1.2316 -1.3261 -1.0395 0.1279 0.7025 -2.0653 -1.3517 -3.0844 1.8243 3.1682 3.8977 3.1577 3.0513 1.1778 -0.2864 -0.1421 -1.9129 -0.3202 0.0542 1.0915 -0.3054 1.1126 -0.572 -0.5406 1.1516 1.3105 0.934 1.33 0.9535 -1.4157 -0.7096 -0.1331 -2.015 -1.0133 0.2507 1.5065 1.7793 -0.9748 -0.7566 -0.0281 -0.0916 1.4499 0.7779 1.4933 0.8174 -1.0467 -2.4498 -1.4854 -0.4345 -1.7465 -0.0928 -2.5666 -2.4611 -2.1584 0.2263 -0.4072 0.0308 1.2927 -0.5797 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013BCD4600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.2327 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.582 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 16588591885911651510 11089746 13 18186513307258423050 11128504 68 18272932738867509323 12403259 415 18187377518564700570 12616971 3 17632029558520910402 12633257 1 13406793345999645920 12670546 177 18342734152346578639 12892183 10 7925620120548431047 12969540 114 18041270041268577179 14251757 17 18260825990691449032 14251757 5 17773587420084887447 14251764 38 18114185262992992444 14739800 52 17241024579151897577 15183329 4 17968096370214829490 15238133 3 15430034370668371646 15348495 7 8934991564507585214 15463212 79 17749659792380692107 15537594 2 15339121247203996839 173720 79 15864057789381638017 17844677 252 18341898445957568588 17959699 21 18334574667967061440 1813 80 14836402549173526521 193927 3 13542469816438942571 200 152 17131836443089140034 20645477 56 18187089489499765674 20645477 70 18202013096990247478 21033648 29 17967816076206354312 23402539 116 17703795764686637418 23559900 14 18343029891548262474 2838139 119 17095512990144477413 3004659 81 17775006752505279046 341906 21 16370443362743102100 34797466 226 18411138052139247853 351380 3 15195566809915998375 4015057 19 18202006551121913882 5283173 99 18409445873458179816 59682541 52 17846483838700046285 633830 44 18341338798965802011 960060 61 17775571952910358354 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 429.03 14.47 2.36 1.64 5.19 1.01 -0.3 2.52 -6.16 2.98 -0.5 -1.02 -0.4 1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 851.066 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 89 116 113 106 70 86 95 108 35 97 3 36 18 107 28 47 54 56 52 24 11 84 62 67 118 103 21 61 115 99 90 81 50 46 42 38 49 65 74 69 76 92 12 63 117 8 16 75 104 39 53 87 48 37 114 105 14 57 41 20 72 112 2 34 22 91 82 78 111 110 98 60 45 96 109 4 101 83 25 102 94 55 119 58 33 17 30 29 44 9 31 77 71 88 64 43 10 51 6 85 59 66 73 5 100 13 68 79 23 15 80 40 7 26 93 27 32 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.33 10 0.29 11 0.3 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 -0.15 19 0.69 2 -0.65 21 0.66 22 0.3 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 4 -0.57 42 0.37 46 0.5 5 -0.66 6 -0.73 7 0.14 8 0.3 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 3 10 17 18 hydrophobe 3 2 4 21 anion 6 9 12 13 14 15 16 rings 22 0 0 0 0 0 0 0 1 2