6994067 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 12 13 13 13 11 29 11 12 10 12 23 9 24 25 7 8 14 15 9 16 17 10 18 19 11 20 21 22 13 26 27 28 1 1 2 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 9 5 11 7 20 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 4.3463 4.4555 -4.2285 -2.9706 2.128 0.0664 1.4284 -1.024 2.504 -2.3507 3.852 -3.8629 -4.3438 -0.2881 0.185 1.3254 1.7478 -1.1939 -0.6548 2.6263 -3.0399 -2.1982 -2.7267 1.8662 1.3088 -5.2126 -3.5442 -4.6346 5.2215 1.1358 -1.0594 0.1469 0.1273 -1.6582 0.516 0.5723 1.3563 -0.242 1.4134 -0.129 -0.4027 -1.7768 -0.5194 0.8585 0.2269 1.6203 0.964 2.3824 0.0878 2.0822 1.8166 -0.4239 -1.9471 -1.809 -2.0451 -2.5023 -1.799 1.1998 -0.1393 -0.6976 -1.2601 0.7004 0.5046 0.4813 -0.2181 -0.1958 0.5128 0.5559 -0.178 -0.2242 0.1581 0.5283 1.5169 -1.2555 -0.2814 -1.2064 -0.315 1.5503 0.0287 1.5627 1.5182 -0.4372 1.0902 -0.4495 -0.0146 1.2122 -0.5777 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006AB89300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.6409 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 10809345563828030179 11806522 49 18336548308381638288 13675066 3 10375870787888810268 14123255 352 8214147343560238043 14251717 144 18260832630911134428 17041 49 10519695679468157514 17834072 33 18339927116446321836 17834074 16 18131355176405435134 18915474 69 18411140250951519926 200 152 18410290311357466601 20281475 54 18337952298814878553 20432913 95 16487257659858133511 20645477 56 11819285433871445489 20645477 70 14851880305891512312 20671657 53 18409735096856728637 20828058 21 17060623282798144612 20871999 31 17894341194985247655 22485316 2 18335698330216892241 23402539 116 16588019113214737420 23402655 69 17967812700029561757 23403322 49 18411418427889427115 2871803 45 18335698329947944851 42 15 12607408792813059996 42627469 27 9223228559425452393 58051976 100 18409446956243638589 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 239.96 10.36 1.58 0.84 0.64 0.31 0.08 3.28 1.84 -0.59 -0.13 -0.36 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 449.684 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 148.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 59 14 65 10 84 81 57 48 33 13 30 56 46 24 74 39 4 69 28 75 42 73 21 50 41 25 70 2 27 71 87 6 47 61 22 23 51 18 44 60 68 66 29 5 3 54 77 31 11 9 7 16 55 32 79 19 49 62 43 86 67 35 36 72 80 34 15 83 78 58 76 45 52 53 85 38 8 40 64 37 12 17 82 26 20 63 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.65 10 0.3 11 0.66 12 0.57 13 0.06 2 -0.57 23 0.37 24 0.36 25 0.36 29 0.5 3 -0.57 4 -0.73 5 -0.99 9 0.33 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 3 1 2 11 anion 13 1 1 0 0 0 0 0 1 2