54734649 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 16 16 9 8 8 8 7 7 7 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 2 2 3 4 4 5 6 7 7 7 8 8 8 9 10 10 11 12 12 14 15 15 17 17 17 19 19 21 21 22 22 23 23 24 24 11 13 13 17 25 14 33 16 18 10 16 26 18 19 30 20 11 12 14 13 20 15 16 27 18 28 29 21 22 23 31 24 32 25 34 25 35 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 3 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 -1.7091 -0.817 4.9497 -2.6934 -3.6435 1.9155 -2.7806 1.976 -1.6678 -2.3224 -2.3102 -1.839 -1.469 -2.7497 -3.1947 -3.2296 0.8034 1.6231 2.7355 -1.7444 2.999 3.2202 3.7473 3.9685 4.2321 -2.7823 -3.5453 0.6772 1.3277 1.6585 2.6266 3.0564 -3.0257 3.9524 4.3461 0.9506 3.5442 -3.0003 -1.7975 -3.0922 2.7246 -0.9842 1.1662 2.2912 -0.0447 -0.3512 1.2591 1.9148 -1.5998 -2.5136 -2.2314 3.25 2.3581 0.1026 1.8292 -1.0309 0.1878 -2.079 -0.8601 -1.9935 -0.7412 -3.4885 2.8343 4.2053 1.017 -1.1104 1.0301 -2.6927 -2.9617 -0.7955 1.8654 0.6095 -1.0342 2.8039 -1.683 -0.6601 -1.3191 1.0967 -3.059 -0.4066 0.9384 -0.687 0.4676 1.4462 0.5677 -0.9085 1.383 0.4754 0.5528 -1.9972 1.3219 -0.7524 0.7861 -1.2884 -0.5191 -2.3047 0.8892 2.3862 1.4864 2.0517 2.3401 -1.4096 2.9905 1.3844 -2.3047 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03432F3900000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.5981 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.742 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17468500121797688209 10928967 22 18271539636462026582 12156800 1 14745111005284497388 12363563 72 18343293756536216154 12553582 1 18411427227887189426 12596599 1 17703241696731189851 12633257 1 17559981894531779595 14659021 117 18053642712872692888 14863182 85 17256821511989902793 150020 26 14690083926799871332 15475509 8 18040987476303850471 15664445 248 17243296299292848869 17809404 112 18197752480620693218 20775530 9 18409450327407746462 21285901 2 17610588145913855293 21315764 21 15721336653016680410 21315764 371 16977020000561375017 23728640 28 17982456988126253800 3737641 26 18196111021345235608 58260988 647 18129643276188559943 70251023 43 18339637936161580307 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 482.36 8.01 4.47 2.25 7.99 1.13 -0.5 -8.78 -1.49 -0.93 -0.19 -1.73 0.19 0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1024.479 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270.9 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 4 22 26 77 31 32 83 41 33 1 11 57 47 39 13 23 61 16 3 15 67 85 75 51 60 9 69 58 34 2 25 44 48 79 27 63 19 8 37 50 56 43 28 5 18 72 36 80 49 40 7 74 73 45 70 21 6 20 81 24 14 55 86 78 42 12 38 53 65 68 17 29 54 52 10 84 64 62 59 71 76 30 66 46 82 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.08 10 0.06 11 -0.01 12 0.02 13 0.1 14 0.12 15 -0.14 16 0.62 17 0.29 18 0.57 19 0.12 2 -0.29 20 0.54 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.19 26 0.37 27 0.15 3 -0.19 30 0.37 31 0.15 32 0.15 33 0.45 34 0.15 35 0.15 4 -0.53 5 -0.57 6 -0.57 7 -0.49 8 -0.55 9 -0.56 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 5 1 10 11 12 13 rings 6 19 21 22 23 24 25 rings 6 7 10 11 14 15 16 rings 25 0 0 0 0 0 0 0 1 27