53316345 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 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 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 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 20 22 23 23 24 24 24 25 25 8 13 9 22 10 34 13 21 22 8 9 11 26 10 27 12 28 14 29 13 16 15 30 31 17 18 19 20 32 33 21 35 36 37 38 21 39 40 41 42 23 24 25 43 44 45 46 47 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 7 8 9 11 26 1 1 8 1 10 7 27 2 1 9 2 12 7 28 2 1 10 3 14 8 29 2 1 14 10 18 17 21 35 1 1 15 12 20 19 21 39 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 1.0138 -1.8133 3.6925 -0.8188 3.5905 -1.8524 -0.0326 1.311 -0.3906 2.5357 -0.9532 0.2074 -0.2988 2.5133 0.3964 -2.1597 2.5749 2.4273 1.5364 -0.7501 2.6626 -2.4137 -3.8813 -4.4126 -4.6845 -0.0667 1.6416 -0.0134 2.7179 -0.4417 1.1621 -2.7216 -2.6144 4.4726 2.4992 1.4078 2.7032 3.1084 1.6715 -1.0108 -0.5108 -1.6301 -4.2112 -3.9418 -5.4947 -5.7632 -4.2968 -2.7003 0.4998 -1.7108 -3.9453 2.1952 0.5231 -1.0043 -1.6757 0.3273 -0.8587 -2.1354 1.5305 -3.0496 -0.245 2.7754 -2.4084 1.0749 -1.1827 3.0619 3.7489 2.1067 0.5826 0.7595 1.4656 0.2647 -0.8358 -2.2349 0.298 -0.0981 1.7882 1.2636 -3.2867 -1.7515 -1.1683 1.4484 -1.5599 -0.6887 -2.0306 3.9749 4.0567 4.6551 3.2954 0.8841 2.4484 1.6234 0.3598 -0.2508 -0.0882 0.5592 0.4845 -0.6919 0.6032 -1.7421 1.2382 0.8875 0.5355 0.4119 0.8957 1.2954 -0.0522 -0.983 0.4475 1.4004 -1.2421 -2.1642 -0.2073 0.4232 -0.1874 -0.6574 -0.4742 0.7353 -1.4274 2.3235 1.7767 -0.4884 1.1737 2.144 1.7575 1.1013 2.1344 0.276 -2.2597 -2.2845 -3.1029 -2.0426 -0.7758 1.441 -0.1436 -0.04 1.6407 0.8403 0.6752 -1.3541 -2.3001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.06.29 032D8AF900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.3037 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18265604382479931237 10906281 52 18270697419371495880 1100329 8 18335413561185148618 12553582 1 18195806276446620961 12596599 1 18060144198089350741 12788726 201 18198917915512169592 13140716 1 18407763642279539546 13149001 5 18410856598342143447 15664445 248 18128822928043586309 16945 1 18193575388406765450 17492 54 18187934945190211724 18186145 218 18336272266723199597 19591789 44 18337677520161784619 20775438 99 17986651857141528063 20905425 154 17836090348445256038 22182313 1 18267320891786175770 2334 1 18265910226957621874 23402539 116 18124866872585735594 23558518 356 17613147890366617425 23559900 14 18268434702131012256 23566358 2 18268720587241855815 238 59 18263906848410936015 2748010 2 18266479743931843522 3060560 45 18335403665516961085 3323516 105 18409172138402627693 3524813 1 18047204217034260077 484989 97 18262240031717920435 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 479.27 6.19 4.46 1.51 4.48 0.4 -0.51 -1.95 -1.75 -0.75 0.7 0.12 0.33 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1000.041 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270.6 Conformer RMSD 7 2011.06.29 0.8 Diverse Conformer ID List 6 2012.02.08 2 15 3 6 12 7 5 16 10 9 1 14 8 17 4 13 11 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.43 10 0.42 11 -0.12 12 0.14 13 0.71 14 -0.28 15 -0.28 16 -0.3 17 -0.14 18 0.14 19 -0.14 2 -0.43 20 0.14 21 0.54 22 0.71 23 -0.12 24 0.14 25 -0.3 3 -0.68 32 0.15 33 0.15 34 0.4 35 0.15 39 0.15 4 -0.57 46 0.15 47 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 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 7 8 11 13 rings 25 4 4 0 2 2 0 0 1 13