299674 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 8 8 8 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 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 4 4 5 5 6 6 7 7 8 8 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 17 17 18 18 19 20 20 21 21 22 22 23 24 26 28 29 29 30 30 30 31 31 31 32 32 32 33 33 33 14 16 12 28 16 24 29 25 29 23 31 26 32 27 33 28 11 12 14 34 13 16 35 15 36 17 37 38 39 40 18 20 19 21 19 22 23 24 41 26 42 25 43 27 25 27 30 44 45 46 47 48 49 50 51 52 53 54 55 56 57 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 11 14 12 34 2 1 11 10 16 13 35 2 1 12 2 10 15 36 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 -1.2242 -2.2749 0.4114 -4.3674 -2.5906 1.3203 5.0264 3.9826 -1.6433 -1.2741 0.0979 -1.274 0.638 -1.6861 -1.5425 -0.1913 1.4823 -0.4888 0.9372 -2.882 2.8621 -0.8091 1.8056 -3.1389 -2.1294 3.6985 3.1695 -2.3459 -4.0122 -3.4333 1.8488 5.88 4.1475 -1.9589 0.822 -0.3121 -0.1649 1.2613 -1.2125 -2.7718 -3.7141 3.2853 -0.0334 -4.3828 -4.4994 -3.2144 -4.3948 -3.4846 2.5966 1.0294 2.2777 5.8369 5.5995 6.9056 3.1851 4.806 4.6103 4.7018 1.2849 4.7739 -2.1177 -3.36 -2.5101 0.3605 -1.9792 -0.7562 2.4011 2.7775 1.1659 1.815 3.7204 -0.0878 4.1732 0.7413 -0.8142 -0.4509 -0.4962 0.9917 -1.942 -1.353 -1.6031 -2.3084 0.0827 -1.0899 0.2455 -3.2339 0.5058 -3.7304 -0.097 -1.8111 2.2349 2.905 1.0874 1.3678 2.3505 3.9111 3.8054 0.0542 1.9156 -2.5128 -4.1553 -3.1087 1.4204 0.5874 -0.3281 -4.1293 -4.453 -3.6217 -1.1875 0.3645 0.1949 -1.8921 -2.6043 -0.844 0.2959 -1.9481 1.906 1.1501 2.1986 -0.8025 0.0235 -1.0181 -2.8267 -0.0235 0.5301 -0.9355 1.5856 -0.6462 -0.1054 1.0313 0.9258 0.5283 0.3984 0.0917 0.785 1.3201 -0.2522 0.8719 1.4691 0.1411 -0.3799 -2.8288 1.9915 -3.8267 -0.2969 1.0708 -2.4243 0.8232 -0.2878 -1.4575 2.1835 2.3133 -1.6154 -0.7501 -0.337 1.1754 1.8238 1.5278 2.9652 -4.3834 -3.3135 -4.5327 -0.988 -0.2371 0.7057 1.1545 2.0229 0.8289 -2.9395 -2.7886 -2.6442 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0004929A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 135.6835 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.988 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 16887539038442508151 10764073 3 16981571557877722409 107951 10 17476382512056632845 10906281 52 18051094212065400489 11227688 84 18343013402652342382 12156800 1 17190725126548170133 12160290 23 17984127172211799184 12173636 292 17973448697960070117 12293681 160 18048565198056219637 12788726 201 18192717743783743219 13140716 1 18410579513186253640 133893 2 17555158517203747757 13540713 4 17986682476748831018 13911987 19 18339358686467812260 13965767 371 17111276971835990145 14363568 33 17979359986399739392 14400156 260 17550915150632006989 14713325 29 18337959995844763424 14863182 85 16386792314991363515 15131766 46 16773507880636127138 15219462 58 18195539090467973750 15324884 4 17976513303160195304 15420108 30 17044012161541534928 15775530 1 17756402105177488437 19319366 153 17688009930830205373 20600515 1 17751380570711063139 21049683 271 17610358399280839296 22182313 1 17902770179208640528 22907989 373 18265354853569169020 23419403 2 18046051924943955693 23558518 356 18194120707746140416 23559900 14 18262229999001202514 238 59 17837452557109716757 3380486 145 18052799632077316168 376196 1 16535876024568064605 394222 165 16541580913177427193 4409770 3 18187069663851657939 469060 322 16227767384096447465 57527358 35 14260508144791254962 57527452 28 13964643433541676454 57527585 103 18335704901421961704 57527585 21 18413670214612820892 6287921 2 17691138444884738707 70251023 43 17845074212752372886 9981440 41 18125980712556714474 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 626.3 7.66 5.42 2.64 8.28 4.77 -2.64 -5.18 -0.8 -3.04 3.05 -2.65 -0.5 3.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1386.56 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 335.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 4 8 11 2 10 6 3 5 7 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.43 11 0.06 12 0.42 13 0.14 14 0.28 15 -0.14 16 0.66 17 -0.14 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.08 26 0.08 27 0.08 28 0.66 29 0.56 3 -0.57 30 0.06 31 0.28 32 0.28 33 0.28 4 -0.36 41 0.15 42 0.15 43 0.15 5 -0.36 6 -0.36 7 -0.36 8 -0.36 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 10 11 14 16 rings 5 4 5 24 25 29 rings 6 15 18 20 22 24 25 rings 6 17 19 21 23 26 27 rings 33 3 3 0 0 0 0 0 1 2