51693670 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 8 8 8 8 8 8 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 2 2 3 3 4 5 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 18 19 19 19 20 20 20 21 21 22 23 23 24 24 25 25 25 26 26 26 9 17 8 36 11 22 16 17 22 8 9 14 27 10 28 11 29 12 15 30 13 31 13 16 19 17 21 18 20 18 32 33 34 35 37 38 39 40 41 23 24 42 25 26 43 44 45 46 47 48 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 7 8 14 9 27 2 1 8 2 7 10 28 1 1 9 1 7 11 29 1 1 10 8 15 12 30 2 1 11 3 9 13 31 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 -1.3514 2.3601 -1.3054 3.3206 -2.4268 -2.8102 0.5106 2.0406 -0.0598 2.7508 -0.2192 2.2046 0.9769 -0.3199 4.2056 3.3403 -1.49 4.5379 0.6501 5.1608 -0.1283 -2.5403 -3.5127 -4.7784 -5.4571 -5.6594 0.2762 2.44 0.536 2.7526 -0.4674 5.5052 1.4939 -0.1544 0.3215 1.9906 5.1435 6.1884 4.9039 0.7312 -0.8171 -3.1279 -5.9713 -4.7675 -6.2005 -6.549 -5.1494 -5.9809 -1.3134 -2.5636 1.1539 3.1195 -3.1827 0.8746 -1.2266 -1.3845 -0.6966 -0.2179 0.8335 1.1749 1.6681 -2.4441 -0.0969 1.9693 -2.4044 1.1185 3.1413 -1.2318 -3.4516 1.133 1.4656 1.0153 0.1092 1.4374 -0.5329 -1.5311 -0.9908 -0.4006 1.1604 1.4555 3.7821 3.4193 3.3766 -2.474 -1.6115 -0.9254 -2.0486 -3.461 -4.2869 2.1031 -0.7028 -0.3672 0.669 1.9536 2.1168 0.5615 1.0457 0.3902 -0.0239 -0.8267 0.2582 1.7029 -0.4391 -0.3643 0.8736 0.3651 0.8629 0.1416 0.4105 -0.6548 -0.0348 -0.4286 0.2423 -0.4808 0.2874 0.1147 -1.5104 0.542 -0.5263 -0.5961 0.3927 -1.7443 -1.2583 -1.375 1.7452 1.4499 1.8823 -0.8148 0.5562 0.9781 -0.7296 1.284 1.1411 -0.1085 -0.5661 -2.1722 -1.5766 -1.3195 -0.1333 1.0922 0.9691 -1.3685 -2.4354 -2.3174 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0314C86600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.1863 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.742 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10688039 33 17755868859455457947 10693767 8 17916012461104090791 10871710 139 17686353365621635044 10930396 42 17831544658698217866 10967382 1 18339367357806322362 1100329 8 18410573985689612522 11578080 2 17344054440881086472 11725454 13 17603858958626544975 12011746 2 18337675209384807940 12035758 1 18412541024486151129 12236239 1 17704068456840628505 12403260 363 18194396689058765947 12788726 201 17846790580632061257 13140716 1 18412544349413466528 13583140 156 17749400242921325011 13836976 161 18412260610245276741 16728300 4 17173749672291241074 16752209 62 18198896105446401938 16945 1 18265628597726013832 17138139 8 17701509988046063423 17349148 13 18131072601890417576 17492 54 18410293571126699229 17980427 26 16878772928914391720 19591789 44 18340209707750480522 20028762 73 17988072271508732030 20739085 24 17691156767320725208 20775438 99 17124192823537731277 21344244 246 18200309892690118935 21521239 73 17917701366930382351 22182313 1 18199491954812510998 22907989 373 18122912190098722725 229495 10 16952511517032477746 23227448 37 18335985371323389279 2334 1 18195816382583822280 23558518 356 17684079558627691888 23559900 14 18341898472376309506 238 59 17901630870571909189 2748010 2 18271265857992226762 3060560 45 18340198613844810277 335352 9 18410011005898260598 340366 18 18334017219993386092 34934 24 18335415786157185704 350125 39 18267875067411490299 352729 6 18271820020342061042 4280585 95 17189814550511179167 474 4 18340768139767383109 484989 97 18340207500570287767 59554788 191 18411981398853688822 6138700 20 18267585702485170958 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 499.85 9.83 3.77 1.13 6.2 1.62 -0.11 -4.12 -2.38 -0.77 -0.84 0.96 0.03 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1073.352 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 275.5 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2011.04.04 1 5 16 4 2 13 15 8 7 12 11 14 10 6 9 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.43 10 0.28 11 0.42 12 -0.12 13 -0.28 14 -0.12 15 -0.28 16 0.54 17 0.71 18 -0.14 19 0.14 2 -0.68 20 0.14 21 -0.3 22 0.71 23 -0.14 24 -0.28 25 0.14 26 0.14 3 -0.43 32 0.15 36 0.4 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.57 7 0.14 8 0.28 9 0.28 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 2 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 24 25 26 hydrophobe 5 1 7 9 14 17 rings 5 10 12 15 16 18 rings 7 7 8 9 10 11 12 13 rings 26 5 5 0 0 0 0 0 1 18