53301256 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 8 8 8 8 8 8 8 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 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 3 4 4 5 5 6 6 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 16 16 18 18 18 19 19 20 20 21 21 22 22 23 24 25 25 25 26 26 28 28 28 30 30 30 31 31 31 32 32 32 33 33 33 15 28 15 17 23 31 27 32 29 33 29 10 17 18 10 11 13 15 12 34 14 35 36 14 19 16 21 20 17 22 25 37 38 24 39 23 40 26 41 27 42 24 43 29 44 45 27 46 30 47 48 49 50 51 52 53 54 55 56 57 58 59 60 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 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 9 10 13 11 15 2 1 10 8 9 12 34 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 0.5073 1.8308 1.7362 -5.8595 1.1468 3.4782 4.3559 0.6263 -0.2011 -0.3367 -1.6092 -1.7824 0.1762 -2.5055 0.8426 0.7228 1.0602 1.0886 -2.4235 -3.8713 0.0159 1.0399 -4.5181 -3.7989 2.3259 0.334 0.8361 1.4188 3.5086 0.9094 -6.5345 0.9324 4.5476 -0.2333 -1.7269 -1.8923 0.2784 1.3242 -1.8817 -4.3658 -0.3557 1.4589 -4.3136 2.1158 2.6311 0.1678 1.4905 2.4074 -0.0873 0.8153 1.5841 -6.4879 -7.5908 -6.1702 -0.1275 1.5662 1.2315 5.511 4.5111 4.4202 -2.2762 -0.3903 0.8495 -0.2572 5.099 -1.1188 -1.4329 -0.8151 -0.3503 -1.1736 -0.5008 -0.9357 1.0985 -0.5677 -0.9784 1.4874 0.4906 -1.8858 -1.0824 -0.3427 2.0837 2.8342 -0.4779 -0.8441 -2.5862 3.4202 3.7969 -2.9968 -1.6556 -4.4109 0.1123 6.0274 -0.2203 -2.2493 -1.4275 0.3324 -2.6078 -1.4604 -1.3786 -0.0704 1.82 3.1472 -0.9519 -3.0639 -3.3926 4.1091 -2.5012 -3.0167 -4.4062 -4.9126 -4.9918 -0.6849 0.2516 1.0694 6.0938 5.8027 7.0143 -0.7316 0.6517 0.1159 2.1302 2.2981 -2.5243 -0.912 -0.0157 -0.2658 -2.3758 -1.3544 0.9943 -0.3218 1.6538 -0.6862 0.7179 0.4542 1.8803 -0.5152 -1.5616 -2.231 -1.9062 0.4035 1.711 -0.7582 -0.825 -1.972 -1.6842 1.4664 0.2276 2.9657 -1.5221 3.1463 0.2891 1.0467 0.0464 -0.1281 2.2264 2.3016 -2.3805 -3.2136 -2.7978 1.3281 2.6982 -1.7118 -2.9236 -0.7194 -2.3611 2.2875 3.9402 2.4935 3.5998 2.1775 3.7813 1.0387 0.0365 0.6778 1.3151 1.9113 0.6788 -0.0396 -0.6134 1.0787 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D500800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.1541 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.978 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10930396 42 18199162085204482834 11297750 10 17323554102780345898 11421498 54 18115029571990090459 11578080 2 17130137607529906048 11582403 64 17690823980063721541 12156800 1 17693925302864809627 12160290 23 17338133227463787377 12788726 201 18049727317026058700 13004483 165 18058167215531250710 13149001 5 18117290348380551914 14028597 1 17970637285598889002 15439362 3 18057321905917353069 15664445 248 18412818084436967106 15775530 1 17685227457309408970 17980427 26 17901916923772311718 1813 80 18272081661107174515 21033648 29 17130689593117798123 22149856 69 17131827734436250415 23419403 2 17901977409796981770 23559900 14 17917985110309565271 376196 1 17908130337497173097 550186 7 16890890869385192065 57527452 28 16950557771359739946 6086070 43 18193254349114419085 70251023 43 18123474878028172310 9981440 41 17406828961225215633 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 633.06 7.45 5.53 2.96 12.23 9.13 -0.92 -3.09 3.55 -5.34 -3.66 -1.74 -3.1 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1376.765 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 346.1 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 12 9 14 27 19 18 17 13 5 25 23 22 10 24 15 11 3 20 21 7 2 8 16 6 26 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.43 10 0.44 11 0.14 12 -0.14 13 -0.14 14 -0.14 15 0.66 16 0.09 17 0.54 18 0.3 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.06 26 -0.15 27 0.08 28 0.28 29 0.66 3 -0.57 31 0.28 32 0.28 33 0.28 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 5 -0.36 6 -0.43 7 -0.57 8 -0.66 9 0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.4 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 acceptor 1 7 acceptor 5 9 10 11 12 14 rings 6 12 14 19 20 23 24 rings 6 13 16 21 22 26 27 rings 6 8 9 10 13 16 17 rings 33 2 2 0 0 0 0 0 1 1