11403793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 17 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 4 8 11 5 8 12 6 7 9 13 10 14 15 16 11 17 11 18 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 4 1 5 8 12 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -2.3572 -2.5463 4.012 -1.9117 -0.4398 0.4175 0.0794 -2.8176 1.7942 1.4561 2.3134 -2.188 0.0271 -0.5497 -3.8747 -2.668 2.4504 1.8474 -2.1775 2.2554 0.3587 -0.5046 -0.289 -0.8403 0.463 0.598 -0.6397 0.6636 0.1123 -0.7014 -1.429 0.8907 0.3479 0.8232 -1.0756 1.2477 0.6961 -0.6903 0.1869 -0.2506 -0.1428 -1.095 0.9111 0.3041 -0.9931 1.0127 0.0607 -1.294 -1.9208 1.6844 0.1631 1.3634 -1.7421 1.8419 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AE021100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.7333 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12138202 97 18340761564082853791 124424 183 18272642412153196458 12500047 106 18262511507493138690 12716758 59 18336552603491307123 12932764 1 18335992990484725826 13380537 58 18260830337292733071 13839132 238 18264767666872826397 15219456 202 18201443532069233046 15775835 57 17749949930200741621 16945 1 18334861618821086175 17844478 74 18271251645755267539 18534176 82 18411132541685761549 19026448 5 17822008735761727714 20201158 50 17917712379068162607 20645477 56 18335424530209855861 20645477 70 17274547516609948630 21061003 4 17489035975247119907 21930827 45 18409448059912628771 21947302 44 17984696723487242829 23402539 116 18336535089052381383 23402655 69 17345464891520905141 23493267 7 18411698747197902872 23526113 38 18060138695761783123 23557571 272 18411145748430855973 23559900 14 18198626537026449246 25 1 17914613852538749537 2748010 2 17917722270588913582 305870 269 17898283901473758441 5084963 1 18130223881913855139 528886 8 17203324494356460554 81228 2 18335429006187978355 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 240.13 5.41 1.96 1.11 3.22 0.09 -0.05 1.01 0.34 -2.68 -0.04 0.2 -0.05 0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 452.202 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 153.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 11 8 10 3 5 9 4 6 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.23 10 -0.15 11 0.18 13 0.15 14 0.15 17 0.15 18 0.15 2 -0.23 3 -0.18 4 0.37 5 -0.14 6 -0.15 7 -0.15 8 0.23 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 hydrophobe 1 2 hydrophobe 6 5 6 7 9 10 11 rings 11 1 0 1 0 0 0 0 1 1