38383404 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 16 8 8 8 7 7 7 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 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 13 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 26 14 18 13 23 10 27 8 10 28 14 20 27 43 44 11 12 10 14 17 15 29 16 30 15 16 31 32 19 33 21 22 20 34 35 24 36 25 37 27 38 39 26 40 26 41 42 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 3.5431 -4.7119 1.4105 -7.1078 0.8328 5.379 -7.3263 -0.5618 3.1576 1.7128 -1.2401 -1.2782 -3.351 4.0628 -2.6346 -2.6727 3.6338 2.337 4.9816 5.8052 2.7169 1.015 -5.337 1.7748 0.0729 0.4528 -6.6672 1.252 -0.7577 -0.7626 -3.1254 -3.2257 2.9698 5.3753 6.8643 3.7425 0.6998 -5.507 -4.7414 2.0705 -0.9569 -0.2811 -6.9384 -8.2332 1.2551 -1.0014 -1.1111 0.1334 -1.0529 -0.1716 0.8021 -1.04 -1.1218 -1.0866 -1.0616 -1.0053 -1.0143 -0.1496 -1.0488 -0.9926 -2.185 2.0008 -2.2427 -1.2204 2.4403 2.1446 -0.3856 3.0238 2.7278 3.1675 0.196 -1.0319 -1.094 -0.9872 -1.0941 -0.9651 -2.9788 -3.0626 -1.2188 2.3433 1.8097 -1.1374 0.4479 3.3665 2.8381 3.6207 0.8388 1.2363 1.6391 -0.3884 1.8018 -0.8244 -0.4768 0.3522 1.3667 -0.455 0.2658 0.6135 0.7637 -1.6514 -0.4103 0.6601 0.7861 -1.629 -0.4932 0.554 -0.8301 -0.3869 -0.7142 0.9749 0.7367 -1.5615 0.1276 -1.1405 0.3197 -1.4043 1.7303 -2.6082 1.754 -2.564 -0.8252 -1.4199 -0.6225 -1.0616 1.96 1.5153 1.1315 -2.5487 0.4546 -1.8004 2.304 1.2311 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0249AF2C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.6951 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.68 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10688039 33 18188208706790917100 11045977 3 18041001773980972763 11421498 54 16588578700182535088 11578080 2 15937839508247314140 12107698 1 18410855430575191281 12156800 1 17838932276728768660 12166972 35 18131069333921549945 12236239 1 17704068521022473311 12422481 6 18271810095058034585 12617007 42 18334579066493373476 12633257 1 17532633832245641729 14464042 87 18059861657860836073 15081414 286 18336537335099354556 15420108 30 17625235878911856904 15840311 113 18059855074013451377 15849732 13 18060138734527200399 17357779 13 18339627980949043052 17818456 19 17989492913725226953 1813 80 18409730647565515446 18335252 114 18201428156999079357 19377110 9 11602813576300365279 21503847 285 18408038533018423243 21641784 216 18189352212417592084 21774942 28 15697452005704000057 21792961 116 17823125749397637446 23559900 14 18413105091485127011 249057 3 18413388752658245959 2838139 119 17917991668856267641 338550 245 18408045100419843433 397830 11 17969515973402908027 4144715 1 18338807805552503123 4340502 62 8718823189093485570 513532 50 17417820586005625020 5283268 108 18334570239945599284 57724786 102 18115027540539365389 70251023 43 18195813960444638386 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 526.95 14.31 3.19 1.49 24.68 2.76 0.05 -4.1 -1.93 -3.52 1.03 0.1 0.31 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1124.867 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 19 48 4 69 27 62 44 23 58 46 41 9 61 5 28 50 66 43 67 60 38 2 34 30 40 51 56 16 35 37 18 31 63 45 6 24 33 54 3 47 70 64 32 10 52 17 13 8 49 55 59 57 65 29 7 36 42 25 68 14 21 22 53 71 12 20 11 15 26 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.2 10 0.54 11 -0.15 12 -0.15 13 0.08 14 0.41 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 -0.15 2 -0.36 20 0.16 21 -0.15 22 -0.15 23 0.34 24 -0.15 25 -0.15 26 -0.15 27 0.57 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.37 5 -0.55 6 -0.62 7 -0.8 8 0.12 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 18 21 22 24 25 26 rings 6 6 9 14 17 19 20 rings 6 8 11 12 13 15 16 rings 27 0 0 0 0 0 0 0 1 4