20885135 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 8 8 7 7 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 19 20 21 21 22 22 24 24 25 25 26 26 27 19 21 13 23 7 8 11 9 10 13 18 23 46 9 28 29 10 30 31 32 33 34 35 12 36 37 15 38 39 14 16 17 40 41 42 18 43 20 44 19 20 45 22 25 23 24 26 47 27 48 27 49 50 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 4.0466 -2.1866 3.9759 -4.6624 -2.7973 2.3138 -3.216 -4.9593 -2.4454 -4.2327 -5.389 -6.8443 -1.8913 -0.4584 -7.6178 0.2918 0.1544 1.6587 2.2838 1.5198 4.2789 3.9672 3.4463 4.1972 4.8137 4.722 5.0304 -2.855 -2.997 -4.6583 -6.0301 -1.3736 -2.6989 -4.4231 -4.6053 -4.9494 -5.3202 -7.3543 -6.8918 -8.6565 -7.1782 -7.6222 -0.2007 -0.4144 1.9835 1.8406 3.9651 5.0676 4.8921 5.4423 -1.4721 -3.2585 0.8074 0.9264 -1.2462 -0.3498 1.1887 -0.2848 0.0067 -1.4939 2.0749 2.045 -2.208 -1.9679 3.2421 -1.2934 -2.4161 -1.0329 -1.523 -2.2062 0.2819 1.0296 0.4456 2.415 0.9304 3.0511 2.3084 1.3875 2.0754 -0.154 -0.5111 0.2092 -0.122 -2.3774 -1.7145 3.0065 2.1226 1.1387 2.0473 3.2051 4.1812 3.2521 -0.9462 -2.9478 -2.6015 -0.4008 3.0148 0.3708 4.1235 2.7992 -0.6906 0.7427 2.827 -0.3535 -0.2783 1.7707 -0.3635 0.4252 -0.9557 -0.1616 0.1863 -0.2739 0.1748 -0.0425 0.257 0.9201 -1.2055 0.7227 -0.4326 -1.3942 -0.6189 0.5184 1.7742 0.5255 -1.7421 -0.5987 -1.7329 0.6545 -0.9706 1.4734 0.4176 -0.9009 -2.0153 0.4566 -1.1695 -0.1947 1.2807 0.0684 -1.3699 -0.0864 -0.0941 1.3517 1.8275 -1.9636 -2.296 2.6706 1.4026 -2.64 -0.5869 -2.6098 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013EAE8F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.597 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18270969058724964216 10670039 82 18409731794095261780 11595378 159 17023176124279367046 11720765 8 17845945018447432764 11796584 16 10158884324511190030 1200032 147 17895209804850272196 12342043 65 13769030629925033656 12390115 104 18342464738239311675 12596602 18 17095801139316100467 12788726 201 17610616793114760794 13383665 225 18337688515568511959 13726171 33 18263934395904846568 13944108 23 18054234224074269817 14216079 64 9150879578544380789 14251751 18 9943537288329820366 14341114 328 17458901677745672310 14347329 18 18341055215423756472 14347332 77 10087640395327343105 14537116 161 17417806185508191969 14565420 104 18114745911581791267 14739800 52 18044923822040812840 14790565 3 18338803287035949765 14840074 17 17894918429636646213 14848178 5 10015595981879486280 14848178 96 18342741801466983554 14950920 106 16153972578423703097 15001296 14 18334294305408836681 15163728 17 18409736187504024262 15183329 4 15339117923131619177 15210252 30 18267870656654956088 15238133 3 18409439306990819552 15297060 5 18271538575662645760 15475509 35 8213848259059092535 16067690 210 17603862282895263873 17134984 74 11167357548811176265 17492 89 9295021154292239222 20691028 202 18339643335578984441 20715895 44 18341613694258115662 20775438 99 13398334811832545212 21033648 29 18200870777059110738 21302155 148 18334577983834801037 22393880 68 17346318266814696862 23559900 14 18411699842647561574 249057 25 18117254021278175850 2748736 6 18336255774513195077 2838139 119 18340767156214636870 3472631 163 18411137992379114215 38570 142 17458918132208566548 44062 13 10159437413193306407 44317340 157 17846777382719319047 444735 82 18196092137213643153 5104073 3 17749105616665271515 5718773 13 9439398004808862541 57724786 102 18334007268227100206 59025328 239 14261092973324230984 59682541 52 16343704283812251093 7808743 9 18335702792466438159 7970288 3 9871164143715107485 9849439 229 18334576820246797435 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 532.82 16.13 3.79 1.61 23.29 0.8 -0.63 18.43 1.43 1.55 0.57 -2.8 0.24 -0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1134.232 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 34 27 19 41 22 9 23 42 7 43 14 31 32 15 8 16 21 37 18 44 29 12 25 39 33 36 10 40 30 11 35 13 20 45 5 24 28 17 26 3 6 4 38 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.2 10 0.3 11 0.27 13 0.54 14 0.09 16 -0.15 17 -0.15 18 0.12 19 0.1 2 -0.57 20 -0.15 21 0.1 22 0.09 23 0.54 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 4 -0.81 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 6 -0.55 7 0.27 8 0.27 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 6 14 16 17 18 19 20 rings 6 21 22 24 25 26 27 rings 6 4 5 7 8 9 10 rings 7 1 6 18 19 21 22 23 rings 27 0 0 0 0 0 0 0 1 2