59097240 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 7 7 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 4 4 5 5 5 6 7 7 8 8 8 9 10 10 10 12 12 13 9 6 13 11 5 6 11 14 8 15 16 7 9 10 17 18 19 12 20 21 22 13 23 24 1 2 1 3 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 4 5 6 11 14 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 3.6232 -0.0595 -2.5094 -1.5654 -2.538 -0.1547 0.9345 -2.1082 2.203 0.7384 -2.0949 2.3416 1.1896 -1.5541 -3.5338 -2.6614 -1.1772 -1.9734 -2.8801 -0.0488 0.4788 1.6178 3.3141 1.2431 -0.9756 1.2563 -2.0378 -0.2442 0.9486 0.1654 -0.5609 1.979 -0.1404 -1.7554 -1.2478 0.9777 1.6351 -0.6936 0.5768 1.4449 2.4834 1.5125 2.7493 -2.4108 -1.4392 -2.3998 1.3364 2.5125 -0.5603 0.8146 1.328 -0.3624 -0.4688 0.0219 -0.4322 -1.5062 -0.0482 -1.3063 0.5858 0.7667 1.1674 -1.3631 -0.7454 0.5027 -1.2347 -2.4874 -1.6057 -0.9208 -2.3222 -1.3808 1.0871 1.8033 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0385C09800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.0906 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 22 18128546048681778466 12138202 97 18188205386469856903 12423570 1 14233143777928545823 124424 183 18339914905859541494 12716758 59 18187920634422452289 13294875 104 17398352392611244373 13898156 1 16370722630169861165 15219456 202 18341330075749969456 15501101 241 18054807327361618443 16945 1 18113889434113602604 17844478 74 18264774431177032243 18380122 1 18121774190915475225 18534176 82 18260830358567103191 20201158 50 18200589181490792127 20711985 344 17968089846217113347 20715346 28 18341886441808637360 21061003 4 17988378012913098562 21930827 45 18187075127334810313 22802520 49 18409445886279693669 23402539 116 18115012040297267111 23493267 7 18261955133387686400 23526113 38 18197214741898744919 23557571 272 17968655050532895677 23559900 14 18266454314243250298 25 1 17981034228917707485 2748010 2 18272643576110621016 5084963 1 18335708281576846370 63268167 104 17417799690846940976 77492 1 15698000768636337745 81228 2 18113615729370891009 8809292 202 18410295770097226747 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 259.44 4.58 2.1 1.32 1.45 0.11 0.07 0.56 0.43 -0.77 -0.16 -0.5 -0.03 1.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 522.362 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 150.1 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 2 7 5 6 1 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.18 10 0.14 11 0.36 12 -0.15 13 0.16 2 -0.62 23 0.15 24 0.15 3 -0.56 4 0.34 6 0.17 7 -0.14 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 1 8 hydrophobe 6 2 6 7 9 12 13 rings 13 1 0 1 0 0 0 0 1 2