5282797 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 19 20 20 20 18 52 18 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 12 31 32 18 33 34 11 13 35 36 14 37 38 15 39 17 40 41 20 42 43 16 44 19 45 46 19 47 48 49 50 51 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 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 12 8 39 15 16 44 1 1 17 13 47 19 48 16 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 47 48 49 50 51 52 -6.9613 -5.7456 -1.0655 0.0647 -2.3414 1.333 -3.4406 2.4851 -4.7403 2.305 1.4248 2.9284 3.7439 -0.0403 3.864 4.5837 3.9343 -5.8306 4.4306 -0.932 -0.7159 -1.2962 0.2907 -0.286 -2.6951 -2.1213 1.6538 1.097 -3.6384 -3.0891 3.3153 2.1572 -4.5499 -5.1083 2.3062 1.8908 1.4568 1.8243 2.4557 4.3313 4.182 -0.4301 -0.1046 4.1293 4.2896 5.6516 3.6209 4.7576 -0.9141 -1.9669 -0.6022 -7.6925 -0.034 -0.9561 1.4113 2.3203 1.5193 2.2293 0.6 3.0916 0.709 -3.3014 -2.705 2.7033 -2.7811 -3.1369 1.7749 1.0094 -1.2908 -0.1976 -0.4732 -2.4922 0.3714 1.6651 2.0481 3.3595 2.5572 1.254 1.1825 2.5496 0.8463 -0.4395 3.0892 4.1388 0.4449 1.7404 -4.395 -3.0428 -1.61 -2.9917 3.2075 -3.2408 -3.1467 -2.8828 -4.2271 1.5702 1.2886 1.2487 -0.8526 -0.8968 -1.4015 -2.8269 -2.7605 -0.6023 -0.6552 1.0326 0.6533 0.159 -0.1856 1.0141 0.3583 0.4857 -0.4389 0.6915 -0.411 -0.8954 0.5912 -0.3178 -1.1444 -0.0728 0.6831 0.0785 -0.2584 -1.3676 0.6512 1.6954 -0.8786 0.1456 -0.1823 -1.2265 1.0798 2.0363 1.4091 0.3435 1.1993 0.4475 -1.4853 -0.396 0.6168 1.6736 -0.3633 -1.3917 -1.7341 1.3959 -0.3467 0.6752 -0.4152 -2.1789 0.9416 -0.1514 1.6294 -1.2052 -1.2804 -1.2461 -2.3762 -0.3317 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00509BED00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 3.1536 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.429 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12838862 33 18339626928687706848 13533116 47 18412545422696770129 1361 2 18409167709900916784 14251740 57 17916309346797615574 14784336 7 17916859266189629913 15110567 62 18410294713524664072 20465049 17 18338530698372526526 20645477 70 18260265252472138072 3298306 158 18337673113314218777 338550 245 18265330784245413684 3680242 22 18341057319778526139 5047190 2 18200019776750703767 5283384 97 18411694374910749749 5312544 6 18409168835208786974 59682541 52 18335971013949631029 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 399.85 13.08 4.78 1.06 23.51 2.06 -0.1 0.35 -0.27 -5.45 0.01 -0.19 0.04 -1.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 740.108 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 250.3 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 2 83 71 98 22 13 27 87 14 9 62 15 20 69 48 3 97 38 96 26 4 40 1 86 78 95 49 50 17 39 24 52 44 58 68 85 90 19 88 67 65 75 36 8 31 10 94 45 66 60 43 18 32 76 92 23 77 16 12 7 79 34 29 11 55 80 81 37 42 51 6 41 74 30 82 63 56 70 35 28 46 5 84 64 21 53 59 33 89 61 25 93 57 47 72 54 91 73 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.65 12 -0.29 13 0.14 15 -0.29 16 0.28 17 -0.29 18 0.66 19 -0.29 2 -0.57 39 0.15 44 0.15 47 0.15 48 0.15 52 0.5 8 0.14 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 18 anion 5 10 11 13 14 17 hydrophobe 20 0 0 0 2 2 0 0 1 1