3371114 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 9 8 7 7 7 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 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 11 12 12 13 13 14 14 15 15 17 17 18 18 19 16 10 7 10 20 6 9 11 28 29 8 10 9 12 11 14 13 17 15 21 16 22 18 23 16 24 19 25 19 26 27 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 2 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 4.8786 -1.1049 1.1137 0.2886 -2.1434 -0.6097 2.074 -2.0387 1.6477 -0.2338 -2.7575 3.4312 2.608 -2.6621 4.3785 3.9678 -4.1027 -4.0074 -4.7276 1.4261 3.7586 2.3031 -2.1111 5.4363 -4.6759 -4.494 -5.775 -1.169 -2.6822 -2.06 2.5588 1.9688 -0.7055 -0.2322 0.2316 0.9541 -0.1551 -0.3707 1.7042 -0.3729 1.2733 -1.3873 -0.2997 0.2514 -1.0779 -0.7363 -0.6631 -0.8814 2.9343 2.3069 -2.4285 -0.1319 0.4896 -0.9097 -0.7761 -1.1644 0.0261 -0.3941 -0.0532 -0.1811 -0.006 -0.1637 2.2585 -0.1465 -0.0072 -0.1805 -0.0992 -0.1042 0.994 0.0696 -0.1143 -1.419 0.0539 -0.0385 0.9297 -1.4833 -0.3089 0.0405 0.1391 -0.1831 -2.3408 0.1127 1.837 -2.4476 -0.3591 2.3331 3.0992 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0033706A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.5674 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18337106860499389260 11796584 16 16732973211604264594 12032990 46 18407479955389136340 12236239 1 17775287201074080263 12363563 72 18335144171971764126 12553582 1 18341897406912807214 12633257 1 15769783476430874547 13134695 92 18340766047976528421 13140716 1 17979631565882264288 13296909 8 16845296003788220105 13544653 18 18407760335022683596 13760787 5 18411421730312940228 14386348 63 17968097555150698755 15196674 1 18411135810150774468 15375358 24 17967809496041812344 15375462 189 18060139872677585976 16945 1 18338238270965544500 17357779 13 18261944206817169717 1813 80 18271822214949192812 18186145 218 17458057162452512957 200 152 18343297072245667935 20279233 1 17821446884681871250 20325693 3 15791732992912653755 20645477 70 18335135401886195422 21033650 10 14274576163940357654 21267235 1 18412269419787703078 221490 88 18047472511025864791 22646028 1 17917990594154341031 23175994 123 18113621205290858205 23402539 116 18412540985699731903 23559900 14 17313099752986261610 26918003 58 18040994059565301890 2871803 45 18260263027963460370 312423 11 18338529551447368684 3286 77 17346871265238748234 34797466 226 16443640068065642238 474 4 17628343080938435904 4921388 177 15936700319473930481 5104073 3 18268985398320380808 573450 72 17132116848909052975 602551 16 15123501570741215142 77492 1 17631740486174008845 83771 10 18342736312593802740 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 362.92 9.43 1.81 1.17 1.3 0.73 0.31 -4.37 -0.4 1.47 -0.11 -1.63 -0.17 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 807.582 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 192.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 4 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.19 10 0.63 11 0.1 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.19 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.37 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 29 0.4 3 -0.55 4 -0.63 5 -0.9 6 0.36 7 0.12 8 0.09 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 6 3 4 6 7 9 10 rings 6 7 9 12 13 15 16 rings 6 8 11 14 17 18 19 rings 19 0 0 0 0 0 0 0 1 6