60183824 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 9 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 16 16 17 17 17 18 18 19 19 20 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 35 36 36 37 37 38 38 39 39 40 9 17 15 22 74 10 12 15 11 24 25 14 21 26 9 10 13 41 11 42 43 44 45 46 22 23 47 48 49 50 15 16 18 19 20 51 52 20 27 21 28 29 30 53 54 55 56 57 31 58 59 60 61 62 63 64 65 33 67 32 66 35 68 34 69 36 37 34 70 35 71 72 73 38 75 39 76 40 77 40 78 1 1 1 2 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 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 8 9 10 13 41 1 1 9 2 8 11 42 1 1 12 5 22 23 47 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 -8.6835 0.7892 1.7684 -2.4398 0.546 -2.8096 3.5526 -0.8119 -0.449 0.2868 -1.5676 -0.5217 -1.071 2.7642 1.6811 3.2593 1.348 2.6868 4.3562 1.7774 4.5133 -1.1147 0.0088 -3.9622 -2.8127 3.4295 3.0642 5.2337 1.265 5.5028 -5.2239 6.2277 2.5404 6.3582 1.64 -6.0388 -5.5777 -7.2076 -6.7466 -7.5615 -1.7351 -0.2692 1.1953 -0.0038 -1.3031 -1.6629 -1.3057 -1.9579 -1.2536 -0.2175 2.2398 0.6756 -1.1756 -0.5426 0.7237 -0.8176 0.5018 -4.1046 -3.8054 -3.5915 -2.971 -1.8748 2.9207 2.87 4.4293 5.1448 3.7682 0.5638 5.6109 6.9046 2.8355 7.1367 1.2309 -2.7915 -5.7813 -4.9501 -7.8433 -7.022 1.1848 -0.7664 1.1881 1.6454 1.9412 -1.1077 1.8276 1.0084 -0.4751 1.9914 -1.4227 2.44 1.2643 0.949 1.3595 -0.3233 -2.0595 -1.5249 -0.2034 -2.3368 1.1556 1.3033 3.5535 -1.6063 -1.6701 3.2721 -1.8696 -1.1204 -3.4813 1.6466 -0.8605 -0.6449 -3.0068 0.7185 -3.8115 -1.3119 0.2818 -0.6213 0.9724 0.5208 1.2583 -0.5846 1.798 3.0241 -2.4709 -1.3588 2.8804 0.7313 2.3294 0.9628 -2.1304 -2.8325 0.3832 1.1007 3.2132 4.0297 4.3291 -2.6889 -1.4673 -1.206 -2.7555 -1.5019 3.6002 3.5805 3.7108 -2.187 -1.2531 -4.13 2.7064 -1.3486 -3.264 1.0673 -4.6991 0.8935 -2.2052 0.6464 -0.9734 1.8622 -0.0556 -1.4969 2.6119 2.8756 0.7939 -0.5923 -0.1863 -1.1295 -0.8395 -0.6565 -1.2788 1.6555 -2.6223 0.522 1.3948 0.2738 -1.2758 0.8566 -0.6329 0.1485 -0.9042 2.4854 2.5493 -1.3477 0.7611 -0.1407 2.1649 -1.2482 0.7842 -1.7634 -1.0027 -2.1107 2.7763 -2.3633 2.0869 0.0356 -1.7207 0.3555 -1.401 -0.3628 -0.5931 0.231 -1.2282 -0.8874 -1.0967 -2.3698 1.0269 -2.9765 -2.8045 -3.2382 -1.91 -1.6607 1.9127 3.3958 3.3032 3.0889 1.9523 -1.2247 -2.4267 1.3738 0.7574 1.2938 -1.0502 0.7444 -0.0836 -1.0615 2.7201 0.2639 -1.9679 -2.5878 3.7892 -3.037 2.5605 3.3821 0.5982 -2.5297 1.1625 -1.9592 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396551000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 122.0876 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17748829640185670574 10258939 38 16443337650944122879 10675989 125 18340762766722033368 11093857 5 17753332259616589962 11479125 193 17246134177132310637 11578080 2 15652720458234394724 11828532 37 13757781686087261871 12013929 112 16701753644586789669 12788726 201 18271805666677285635 1361 2 17749394810173031956 14068700 675 16343712023316698177 14114211 68 17894923914578940838 14400156 260 18272651229531470201 14747282 305 16340927986914096335 15001296 14 17702651289631594177 15183329 4 18342736304905941705 15320295 40 10951776231233864415 15439362 3 17901676178398835628 21033648 29 17896320401624725636 21133410 62 18261405472438353675 21792965 302 18342458171166679504 21927370 108 17537978300840255818 22223350 30 14691707996259116815 23559900 14 17417243368307638751 24893992 56 17917992807444379639 2818148 4 17914905227573437042 4340502 62 13623525779553281038 46939830 39 18412269467196711877 513532 50 17559658702622125610 57527306 92 17774996925588126160 6081469 158 14908183024185948269 6086070 43 17845927546399205135 70251023 43 18193558865847627046 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 783.36 16.15 3.76 2.85 29.32 1.44 1.43 -2.55 -9.63 -3.09 2.59 -1.54 -0.75 -1.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1694.419 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 432.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 2 4 34 13 29 7 31 15 26 32 41 23 42 38 17 6 9 30 21 5 40 24 39 33 27 14 16 25 37 28 10 22 12 36 11 3 19 35 18 8 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.19 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.56 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 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 -0.68 40 0.19 5 -0.66 6 -0.81 66 0.15 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 33 35 rings 6 19 21 28 30 32 34 rings 6 31 36 37 38 39 40 rings 40 3 3 0 0 0 0 0 1 1