629354 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 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 2 2 2 3 3 4 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 4 5 3 6 7 4 9 8 6 10 26 11 12 13 14 27 28 29 15 16 17 30 18 31 19 32 20 33 22 34 23 35 21 36 21 37 24 38 24 39 40 25 41 25 42 43 44 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 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 1.3887 -1.401 -0.7934 0.5913 0.7647 -0.6118 -2.8414 1.3138 -1.6102 1.6448 -3.5363 -3.5352 1.6625 1.6632 2.0718 2.0727 -4.9248 -4.9237 2.3596 2.3605 -5.6185 2.9224 2.9235 2.7086 3.3483 -1.0604 -2.2504 -1.0284 -2.2394 -3.0109 -3.0091 1.398 1.3993 1.7497 1.7515 -5.4658 -5.4641 2.6307 2.6323 -6.6996 3.2534 3.2555 3.2513 4.0108 -0.025 0.1862 -1.0658 -1.1167 1.1743 1.3324 0.3244 -2.3695 -2.3178 2.3187 0.3915 0.3902 -2.9748 -2.9735 2.8734 2.8745 0.5244 0.523 -4.183 -4.1816 0.5901 3.9789 3.9799 -4.7864 4.5321 2.3225 -2.3542 -3.2423 -2.3599 0.3411 0.3389 -2.5174 -2.515 2.454 2.456 0.5764 0.574 -4.654 -4.6516 0.6933 4.4088 4.4107 -5.7271 5.3927 -0.0012 -0.0011 -0.0008 -0.0008 -0.0012 -0.0013 -0.0002 -0.0001 -0.0003 -0.0006 -1.2079 1.2082 -1.2079 1.2082 1.2079 -1.2082 -1.2072 1.2088 -1.2075 1.2085 0.001 1.2088 -1.2072 0.0007 0.0013 -0.0012 -0.8885 -0.0077 0.8955 -2.1588 2.1586 -2.1583 2.1583 2.1582 -2.1592 -2.1474 2.1495 -2.1478 2.1492 0.0016 2.1496 -2.1472 0.0011 0.002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00099A6A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.6722 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.374 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18050568435169528487 10721379 63 18342186526900058981 11796584 16 17907871944440089548 12160290 23 17473825503234637292 12293681 160 17975454310897624414 12363563 72 18049727308869335811 12553582 1 18050573932896686843 12788726 201 16892852931063434865 13134695 92 18192991522078715687 13140716 1 18338517568050704616 133893 2 18340781351086987329 13590594 115 17834121849186284081 13681431 1 18266740181931910808 13690498 29 16754680092689222996 138480 1 18266741285669901510 13955234 65 18410582781735064753 14955137 171 18410016507598600370 15042514 8 16968300894891491714 15081414 286 18339359639275669106 15230672 131 18119257401444509876 15842332 3 17846493730383917861 16087824 20 17042044564727003437 17539 30 17329985794403377726 17980427 26 18342451581947778828 1813 80 17983861081955427647 18785283 64 18334574663402802272 19784866 34 18270120265813605257 20505436 4 17845105128781576437 20600515 1 17339002936565944161 20739085 24 18055363435284431211 21049683 271 18261970539414414942 21120745 212 17691706488927335660 21304303 282 17550074388537610956 21796203 349 17907053644956820747 22149856 69 14881465600244152168 23366157 5 18408602548303211711 23559900 14 18336541600375711315 23569917 315 18195802097201381598 23929065 36 16975032083760428816 249057 25 17774158982587109449 249999 5 18410580604318481881 283562 15 17764304338306828383 3057174 1 18266741466190468956 3091708 16 9184246461141446906 3380486 145 17764548120397056110 3886686 26 17262678541886462248 458136 41 18338244863714035001 5385378 56 18411145757648804473 59755656 520 18052261987855574828 6058803 2 18202562861715362221 6442390 28 17978525443988200009 6679774 75 18114452470858057458 6691757 9 17910099554364480560 6700243 42 16837151728194503646 77188 2 18122626046181025740 81228 2 17257936987773513643 9841814 1 18189049794383825635 9981440 41 18121491616775101979 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 509.51 8.14 7.38 1.32 14.45 2.17 0 -3.99 0 -15.06 0 -0.07 -0.07 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1139.612 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 37 1 -0.62 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.15 3 -0.14 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.31 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.31 6 -0.15 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 acceptor 6 1 2 3 4 5 6 rings 6 10 15 16 22 23 25 rings 6 7 11 12 17 18 21 rings 6 8 13 14 19 20 24 rings 25 0 0 0 0 0 0 0 1 1