44143989 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 30 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 14 15 15 16 10 14 16 5 6 7 8 9 17 18 10 19 20 21 22 23 24 25 26 11 12 11 27 13 14 15 28 29 16 30 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 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 30 5.1491 -3.03 3.1921 -2.6119 -1.142 -3.2831 -3.3561 -2.6892 -0.3886 -2.486 -1.0098 1.0897 1.7621 1.844 3.1487 3.8109 -0.6307 -1.1039 -3.4035 -4.2803 -4.4058 -2.8989 -3.3385 -3.731 -2.2248 -2.1832 -0.4699 1.2224 1.3821 3.6935 -0.1734 2.5414 -0.5955 -1.059 -1.1443 0.1652 -2.3331 -0.9683 0.1596 1.4379 1.3506 0.0864 0.5992 -0.4958 0.5152 -0.0861 -1.9287 -1.4533 0.0207 0.3179 -2.306 -3.2284 -2.4483 -0.9274 -1.844 -0.0807 2.288 1.0624 -0.9119 0.9071 -0.0857 0.2872 1.0504 -0.1704 0.2993 0.4733 0.2689 -1.7092 0.1674 0.2837 0.1559 0.0706 -1.0333 1.0765 -1.0964 -0.0382 -0.2752 1.3528 1.5542 0.043 -0.0447 -0.1673 1.3585 -2.0473 -2.1767 -2.1018 0.0698 -1.8553 1.967 -1.9476 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A1957500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 41.5011 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18410014346734619738 10680689 15 17917711314121995014 11315181 36 18259982695943786232 11578080 2 17752732905720989908 11615757 297 17530965812733929406 12236239 1 18040437680864409584 12346177 29 18201430359599773637 12500047 106 18200589190107171656 12553582 1 18196089069868132203 12932764 1 17632574959132373862 13024252 1 11241969291923681595 13296908 3 17131834274272807110 13538477 17 18334012787507820033 13583140 156 17417226772696652906 14144814 61 18040714757926406496 14289901 80 17703503372309066394 15279307 12 18188491272383508787 15653759 3 17561083613793500434 15669948 3 18411980252181368409 16752209 62 18340755001541890191 16945 1 18413390930274606489 1741750 31 18057329388087544937 18186145 218 17167865266299673242 19026448 4 17917993867525828616 19422 9 18259707804556042762 19862831 5 17822284716895187110 200 152 17895191146884428123 20279233 1 16917351419924255484 20281475 54 18259696788128575994 20645477 56 18272093742966424249 20645477 70 15141226712267999842 21061003 4 16630245904476681515 21524375 3 17982447093149279457 22094290 60 18341896324291099507 22646028 28 18260829327806957682 2306618 200 17822282488239645029 23402539 116 18409728452800316940 23402655 69 17385715881461041534 23557571 272 18131355193696041360 23559900 14 18058452011408762894 23598291 2 18041292035917211988 2748010 2 18053649554940152953 465052 167 17979929520849560151 474 4 17387423556569724060 57096353 35 18042132110029655158 573450 72 18335413543983868578 6049 1 17560797766371420712 633830 44 17459209433785483950 7615 1 18113897169502800452 77492 1 18040436585721569616 9709674 26 18412554206042092438 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 311.15 7.76 1.82 1.11 6.5 0.42 -0.33 -1.21 -0.25 -2.67 0.2 0.08 -0.17 -0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 660.926 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 175.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 5 3 4 6 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.19 10 0.49 11 -0.14 12 0.03 13 -0.15 14 0.16 15 -0.15 16 0.5 2 -0.57 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 5 0.14 6 0.06 9 -0.17 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 3 4 7 8 hydrophobe 6 3 12 13 14 15 16 rings 6 4 5 6 9 10 11 rings 16 0 0 0 0 0 0 0 1 5