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-2.0928 -1.3319 1.6007 -0.9835 -0.5627 -0.4416 1.3422 0.0768 -1.6927 -0.3041 0.2239 2.7455 5.4943 -2.9546 -0.557 0.8453 1.5837 0.0664 0.576 -2.4941 -2.5722 4.7352 -2.8414 4.8487 -5.9284 -5.7193 0.9829 -2.2325 -0.6848 0.792 2.1635 -1.1795 -1.2043 3.525 1.3279 -2.1954 -0.6937 -0.3792 1.2696 -0.3729 1.3408 1.2966 -0.1335 1.1681 0.3703 -0.2673 -1.6418 -0.0994 -1.5665 -0.5662 -0.5209 0.8516 2.2787 -0.2002 0.4239 2.1221 -1.4188 -0.4789 -0.4389 -0.4189 -0.0423 -1.3588 0.3838 -1.3031 -0.4797 -0.1035 -0.322 0.4227 -1.2645 -0.4016 2.3335 1.6971 -0.7944 -2.2093 -2.1581 -2.5592 -0.778 2.9852 3.068 -2.1316 -0.3948 -0.5401 0.1378 -2.007 -1.3741 4.1672 1.0237 -1.9811 0.0221 1.2151 -1.9125 -2.7639 -0.3715 -0.8654 1.761 -1.0087 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001E47100000010 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 138.6242 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 101.584 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10100884 174 18335983168713288930 10554248 39 16081374012866826914 10622 236 17896297165435800355 11297750 10 18200586024816696897 11434127 23 17986949648614476460 117089 54 18122348153614657555 12342043 65 18059850722552119915 12522641 68 17900814956151996901 12788726 201 18114451302594913985 13540713 5 17387394749579946385 1361 4 18343305834481118782 13690498 29 18409446986028587907 13782708 43 18273218616623938186 13911987 19 14996281422645816035 14068700 675 18261110819820794821 14092694 8 18193302791000881117 15064981 113 17831840370573116316 15183329 4 16009039363240978314 15324884 4 17700378555937019977 15439362 3 17616250278304082789 15461852 350 18409454674874525190 16989713 51 18411703188247302390 17686467 74 18270676593190869288 20505436 4 17606119464445168753 20775438 99 17328571234715654723 21033650 10 18186800240727175625 21223535 225 16370994196662555647 25223398 141 18343014480719866092 255183 451 18122338245561844799 3504750 166 18263643974927281446 397830 11 18272645775777260128 44280117 145 18408887326468385068 44880568 143 18336267843598455508 5028188 123 18335428916737802062 5080951 261 17988637471971924199 6009941 240 17418104169895382147 6086070 43 17749660823563142020 6376802 90 18054797182622465836 6703917 75 18054229826729794897 77296 10 18341896264963261348 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 793.91 20.69 5.93 1.92 46.62 0.09 -1.11 20.37 4.58 -16.78 3.07 0.07 -1.11 1.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1788.568 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 411.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 16 40 27 30 39 37 41 28 23 35 29 13 31 20 32 11 15 12 22 10 34 7 24 19 38 36 2 21 33 14 26 1 18 25 6 9 17 5 8 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 61 1 -0.36 10 -0.53 11 -0.53 12 -0.53 13 0.29 14 0.28 15 0.42 16 -0.14 17 -0.14 18 -0.14 19 0.14 2 -0.36 20 0.08 21 0.28 22 0.08 23 0.42 24 0.08 25 0.08 26 -0.14 27 0.08 28 -0.15 29 -0.15 3 -0.68 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 -0.15 36 -0.15 37 0.08 38 -0.15 39 0.08 4 -0.53 40 0.08 41 -0.15 42 0.08 5 -0.68 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.45 57 0.4 58 0.45 59 0.15 6 -0.53 60 0.15 61 0.15 62 0.45 63 0.15 64 0.45 65 0.45 66 0.45 67 0.45 68 0.45 7 -0.53 8 -0.53 9 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 20 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 6 1 13 14 15 17 22 rings 6 16 18 20 24 25 28 rings 6 17 22 27 29 31 34 rings 6 2 18 19 21 23 24 rings 6 26 32 33 37 38 39 rings 6 30 35 36 40 41 42 rings 42 5 5 0 0 0 0 0 1 986