2392210 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 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 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 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 27 28 28 29 29 31 31 31 16 22 10 30 31 5 7 11 6 10 8 9 8 14 32 20 21 15 18 33 13 17 34 35 16 36 37 19 38 23 24 39 40 27 41 42 19 43 44 28 45 29 46 25 26 25 47 26 48 49 50 51 52 53 30 54 30 55 56 57 58 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 -3.8947 2.0414 0.6781 3.0897 2.4511 2.7137 3.8037 3.5824 2.1907 1.586 3.0932 -6.7502 -5.9986 4.5667 0.1636 -4.5384 -8.2041 3.8139 4.5713 0.9831 2.8902 -2.5547 -0.4052 -0.6314 -1.7692 -1.9953 -8.9469 0.4751 2.382 1.1745 -0.5618 4.0029 2.5113 -6.7173 -6.2526 -6.0526 -6.4764 5.1367 -4.469 -4.0862 -8.715 -8.2415 3.8475 5.1448 0.4273 3.8327 0.1749 -0.2168 -2.1671 -2.6113 -8.48 -8.9551 -9.9847 -0.4672 2.931 -0.4784 -1.3762 -0.8068 1.7604 0.4135 -5.5739 1.7421 0.6387 -0.4361 1.3615 0.018 -1.7569 0.6564 3.0446 0.6451 1.0727 2.3653 0.9418 1.3846 0.2933 3.9869 3.6236 -2.1308 -2.6655 1.4888 1.2048 0.9533 1.4792 1.2278 -0.1656 -3.4136 -3.9483 -4.3224 -5.8894 -0.5678 3.2594 1.4526 -0.2242 0.2836 1.9533 2.1083 2.2117 0.4846 1.1654 -0.5028 5.011 4.4027 -1.4364 -2.3898 1.2171 0.7526 1.7076 1.2361 -1.058 0.619 -0.4106 -3.6382 -4.6518 -5.8527 -5.2605 -6.9227 -1.0199 -2.5507 -0.2637 0.2319 -0.2216 0.5569 1.364 1.579 0.3464 -1.4205 -0.2681 1.1524 -0.1061 2.0283 -1.3169 0.1898 0.8393 0.3615 1.548 0.9358 -0.4478 -1.1177 -0.0709 -2.4631 0.0291 -2.3631 2.0842 0.7311 -0.6525 -0.063 0.3677 2.3859 -1.156 1.8938 1.5996 -0.8667 -0.5535 2.9147 0.906 0.6267 0.4151 0.0865 0.0104 2.0383 1.5614 -0.9151 0.8466 -3.4474 1.013 -3.2578 2.5132 2.8474 1.8376 1.2191 -1.2725 1.4592 -0.0078 0.1006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0024809200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.6484 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.774 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18334584572800300428 11443803 9 17242479293903239052 1200032 147 17203333346416400656 12035758 1 18192967389401349930 12422481 6 17968374645298038489 12522641 24 18271531884445990193 12788726 201 17035282022907594524 13004483 165 17038358447772503562 13533116 47 18339369557104092353 13583140 156 18123454008623598677 13692114 37 18338232773075291170 13835254 42 17330268884857536306 13955234 65 18341609265814595721 14863182 85 18334017159589413910 15324884 4 17172044437410083700 15419008 42 17533479168394402591 15475509 35 18265906765578056079 17138139 8 16974709815241961046 17909252 39 18119256069286638323 19319366 153 18201707466563414105 1979834 28 18260274044823580445 20505436 4 17632008745199331372 20587220 17 18341895161436208467 21049683 271 18265057930043331524 21057603 308 15669858025959163709 21133410 38 18343014524366800135 21197605 99 18261117421929834067 22149856 69 18262256443426002865 23845131 108 18267568290339599784 3178227 256 18339635656097721248 4066623 53 8718557081895154711 4144715 1 18045778984432253125 4340502 62 18411135870349167729 57527358 35 15263351771427031618 653340 110 18122057877779393547 86090 222 17969516905036667515 9777508 108 18051119582737099216 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 615.38 14.51 6.68 2.02 48.14 12.67 -0.67 -11.04 11.38 -7.96 0.88 0.39 -1.16 2.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1339.812 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 337.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 10 62 15 21 43 30 44 16 38 35 6 31 8 37 29 9 54 48 47 46 60 55 19 42 56 50 36 45 17 40 3 41 59 32 22 28 63 23 33 53 14 58 51 4 2 24 7 34 52 18 13 20 26 49 12 5 39 57 61 27 11 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.36 10 0.57 11 -0.18 14 -0.11 15 0.09 16 0.28 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.28 32 0.15 33 0.15 38 0.15 4 0.33 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.24 50 0.15 54 0.15 55 0.15 6 -0.05 7 -0.2 8 -0.15 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 cation 5 4 5 6 7 8 rings 6 15 22 23 24 25 26 rings 6 4 7 11 14 18 19 rings 6 9 20 21 28 29 30 rings 31 0 0 0 0 0 0 0 1 1