3129253 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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 7 1 1 1 2 3 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 11 11 12 14 14 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 23 23 24 25 25 26 26 27 12 44 13 7 7 8 13 29 15 27 22 9 10 28 12 14 16 18 13 20 21 30 15 19 31 17 22 32 19 25 23 33 34 35 36 37 38 39 40 24 24 41 42 26 43 27 45 46 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 8 5 9 10 28 3 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 0.7692 -3.212 -1.7389 -0.4876 -1.2808 3.5069 -1.2476 -0.7681 0.7532 -1.3483 -2.7941 1.4485 -2.4755 1.3943 2.8406 -1.0278 3.5133 -2.1791 2.7859 -3.5817 -3.5712 -1.5611 -2.7123 -2.4034 4.9146 5.6039 4.8591 -1.129 -0.7676 -1.8509 0.8483 -0.3791 -2.4355 3.3001 -3.839 -2.9956 -4.5093 -3.0207 -4.5486 -3.7359 -3.3649 -2.8365 5.4767 1.4175 6.6872 5.3433 0.5691 1.9412 -5.3155 -4.4 1.8287 0.5331 -4.3057 0.6026 0.5827 -0.6385 3.6908 0.5668 2.4022 0.5809 0.5483 -1.8797 0.5463 -0.4854 0.5627 3.3749 4.667 -3.017 -1.6225 -2.8884 0.5278 0.5121 0.5155 0.575 2.2585 4.1756 0.5934 -1.9567 0.4723 0.5612 4.2917 2.7424 2.8395 4.8779 4.2612 5.6159 -1.5228 -3.7517 0.5256 0.5545 0.4976 0.5037 -1.6675 1.4194 -0.1053 1.4488 0.1397 -1.6594 0.4547 0.7056 0.716 0.0434 -0.2062 -0.4792 0.5499 1.9334 -0.4895 0.5544 0.7504 -1.048 1.9525 -1.4762 0.6741 -0.0522 -1.6545 -1.1566 0.7406 -0.4633 -1.6251 1.7439 -0.625 -0.4884 2.8715 1.4225 -1.4836 2.9111 -2.0165 -2.1508 -1.2454 1.5974 0.9575 0.1531 -2.5171 -1.6553 1.6718 -2.3929 -0.4893 -2.5961 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002FBFA50000000A Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.2355 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.935 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 18270122296990277668 107951 10 18270408187060869830 11582403 64 16048647048231840425 11796584 16 18271249310343000718 12160290 23 18272365404010993761 12363563 72 17838056262198337190 12553582 1 18192992853223496643 12714826 92 17987816231522857188 12788726 201 18337095861062004347 133893 2 17615384984438751629 13681431 1 17477476981740988553 14022347 108 18122890191244681419 14251757 5 18336263569277138823 15439362 3 17615969907107898289 15463212 79 18337102376253222088 16752209 62 18337655482373267841 167882 2 17760925143710581325 18785283 64 17544757829206216497 20600515 1 17686580891598523201 20642791 178 17977378339633047691 20739085 24 16686251371920807875 21033648 29 18270961228778882488 21120745 212 17977687602953406212 21304303 282 18266434582271598509 21756936 100 17531546321036474240 22956985 138 17830193311483588251 23366157 5 17543064589978897529 23557571 272 18052804029965864352 23559900 14 18123457539476520816 3729539 64 17551537452141444622 4015057 19 16917062227440388616 5385378 56 17834688093100105049 59755656 520 17773889609915479369 81228 2 18200308961166829873 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 517.23 8.44 5.9 1.73 10.95 5.93 0.07 -7.4 2.17 -10.5 -0.84 0.66 -0.18 -0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1129.094 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 10 72 29 23 35 45 65 66 68 42 49 37 61 56 62 15 60 73 39 24 51 41 71 59 64 63 34 58 14 67 70 30 55 25 47 69 21 48 27 40 52 7 50 16 33 31 54 57 36 13 28 9 26 46 53 32 38 43 2 20 5 17 44 3 11 1 18 22 8 6 4 12 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.53 10 -0.14 11 0.06 12 0.08 13 0.57 14 -0.15 15 0.31 16 -0.15 18 -0.15 19 -0.15 2 -0.57 22 0.13 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 29 0.37 3 -0.52 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.52 41 0.15 42 0.15 43 0.15 44 0.45 45 0.15 46 0.15 5 -0.73 6 -0.62 7 0.91 8 0.59 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 donor 1 6 acceptor 3 11 20 21 hydrophobe 6 10 16 18 22 23 24 rings 6 6 15 17 25 26 27 rings 6 9 12 14 15 17 19 rings 27 1 0 1 0 0 0 0 1 6