5991 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 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 18 18 19 19 20 20 22 6 41 21 46 4 6 8 13 5 9 23 7 12 24 11 17 10 14 25 10 26 27 11 28 29 30 31 32 33 15 34 35 36 37 38 16 18 16 39 40 19 22 20 42 21 43 21 44 45 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 1 1 1 1 1 1 2 1 1 1 1 1 3 2 1 2 1 1 1 1 3 4 6 8 13 1 1 4 3 9 5 23 2 1 5 4 7 12 24 1 1 6 1 11 3 17 2 1 7 5 14 10 25 2 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 -4.6386 6.2927 -2.2464 -1.5687 -0.0661 -3.7375 0.6102 -1.6073 -2.4468 -0.0745 -3.8704 0.596 -2.0889 2.1258 2.0537 2.7934 -4.0856 2.9024 4.1933 4.2932 4.9386 -4.3686 -1.6751 0.1007 0.4521 -1.8179 -2.0325 -2.4047 -2.1387 0.1924 0.2982 -4.3021 -4.5249 0.0835 0.54 -1.0457 -2.5373 -2.5782 2.092 2.5642 -5.5334 2.4432 4.6974 4.8649 -4.6188 6.5693 0.7554 0.2345 0.3876 -0.7806 -0.8643 0.14 0.4559 1.7016 -1.9816 1.6968 -1.4017 -2.0468 0.3105 0.3961 -2.1623 -0.8471 0.5812 1.5682 -0.8862 1.515 0.2882 0.9396 -0.6191 -0.9951 0.5358 1.8701 2.5574 -2.7493 -2.4503 1.7711 2.6144 -1.7048 -1.8161 -2.9874 -1.9109 0.3255 -0.5936 1.1672 -2.5875 -2.8639 0.4229 2.5489 -1.8487 2.439 1.2575 -0.697 -1.1201 -0.1534 -0.5904 0.1613 -0.1173 -0.2097 0.3603 -0.1072 -0.1806 -0.2712 -0.3128 0.5939 -2.1382 0.1867 0.1589 0.1353 1.1554 0.1634 0.0085 0.0473 -0.0357 2.2656 1.2458 -1.1941 1.4471 0.9553 -0.6452 0.5989 -1.122 -1.332 0.1986 -1.2747 0.4636 0.3636 1.6817 -2.4632 -2.5614 -2.6165 -0.8523 0.8298 -0.9326 0.2432 -0.0531 0.0258 3.2507 -0.1965 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000176700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 75.3654 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.689 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18334565854482978588 10616163 171 18412261769892000550 10906281 52 18268729332496851400 10967382 1 18409163299196382730 11132069 177 18260823830106114581 11315181 36 17846777438100329984 11552529 35 18058445585631877095 11578080 2 16952518088400902894 11796584 16 15123796154675551020 12107183 9 17697047933183828707 12236239 1 17917992754997443209 12403259 415 18260540148118003532 12403814 3 17531241756051219503 12633257 1 18411416168188185458 12644460 14 18260827060354363322 12788726 201 17059505002047033793 128620 24 17385724690407290772 13140716 1 18264499557760559337 13224815 77 18408318891198213202 13675066 3 17749393654488776519 14790565 3 18338806709892665688 15163728 17 15481289097577292713 15183329 4 18408605830407435614 15196674 1 18337388339818468438 15209289 33 18341332270467662817 15209294 21 18059584555192331817 15309172 13 18409451371427638915 15536298 74 18341610425830279326 15788980 27 17749105603943632888 16945 1 18265320738190372627 17349148 13 18114176445825312880 1813 80 17530976782159466655 18186145 218 18409161126111612646 19489759 90 15410896249631894657 19591789 44 18193273216009210722 200 152 17918273168974754922 21033648 29 17968079933063946356 21267235 1 18338240469814837151 21623110 236 18263368155990106261 23402539 116 18410566319162361766 23402655 69 18201721773563375622 23559900 14 18341325700027887232 335352 9 18410007719541319564 34934 24 18335695014618288215 350125 39 18408603674022772468 3545911 37 18408602569419241710 3680242 22 18335416829913620042 4214541 1 18412824715549947695 474 4 18408605889666299408 5104073 3 18339077194179428906 542803 24 17561084709247609168 59755656 215 18335983078396721054 633830 44 18202282537272954908 9709674 26 18410014338397756278 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 441.01 10.64 2.03 1.22 7.18 0.55 -0.05 -1.94 -1.01 0.21 -0.15 -1.94 -0.33 -0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 961.464 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 238.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.68 14 -0.14 15 0.14 16 -0.14 17 -0.2 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 -0.18 41 0.4 42 0.15 43 0.15 44 0.15 45 0.18 46 0.45 6 0.48 7 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 2 donor 1 22 hydrophobe 5 3 4 6 9 11 rings 6 14 16 18 19 20 21 rings 6 3 4 5 7 8 10 rings 6 5 7 12 14 15 16 rings 22 5 5 0 0 0 0 0 1 9