60825 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 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 9 10 8 10 11 24 13 8 12 13 13 15 15 25 26 9 16 17 18 11 19 20 21 14 22 15 23 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 8 2 9 5 16 2 1 10 1 2 11 19 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 -3.1049 -1.5844 -3.4197 1.5655 0.5818 2.9565 4.3762 -0.7575 -1.338 -2.9513 -3.8265 0.7451 1.694 1.9504 3.1128 -0.7605 -1.1695 -0.9424 -3.2263 -3.7086 -4.886 -0.1347 2.1014 -2.4819 4.5301 5.1982 -1.2086 0.204 1.8189 -2.3556 -0.2866 -0.5831 1.2376 -0.7937 -1.1114 -0.2048 1.0329 1.0664 -1.1418 1.6231 0.7025 -1.6854 -0.3028 -2.041 -0.8142 1.6448 0.7822 1.692 2.6825 2.0423 2.231 0.6467 -0.8358 0.8145 -0.5143 0.3684 0.1062 0.0947 -0.1846 0.2047 -1.1652 0.6657 0.5942 -0.0812 0.1989 -0.1826 -0.0836 0.8466 -1.8839 -1.5834 1.5329 1.4946 0.4824 -0.1741 -0.3411 -0.3881 -0.3228 -0.1225 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000ED9900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.3362 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.646 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18334013865518445369 10922523 26 18334577889192448973 10980938 120 18409449163418614922 11471102 20 18407757023676692756 12346645 44 18409447028920076018 12932764 1 17989202685446761995 14144814 61 18411135852952578947 14897335 6 18341892987227922619 15219456 202 18186801331564420173 15442244 35 18122906430146353035 15775835 57 18342744022207831033 16752209 62 17417232334653090279 16945 1 18335137634873387954 18186145 218 18059582437662678200 200 152 18268984448948218855 201361 129 18409168792259146274 20279233 1 16081360869538543555 20645464 45 16950281832173730643 20645476 183 18202561800315361959 20645477 70 18342460279235479623 21501502 16 18409439272240924463 23402539 116 15841280284909788312 23402655 69 18413106147846316189 23559900 14 17275107254391873680 23598291 2 18271235032843197159 25 1 18334013899877975906 2748010 2 16972797317348831862 305870 269 18408322181043064986 528886 8 18337389447956960794 53748568 43 18272368702171642422 63268167 104 18412547591385683673 7364860 26 18271530780217713254 77492 1 18202280320584689159 7832392 63 18413388709296719825 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 279.99 7 1.91 0.87 0.64 0.16 0.09 -2.54 0.19 -0.02 0.11 -0.55 0.12 -0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 572.714 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 163.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 10 5 11 9 4 6 2 3 7 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.46 10 0.51 11 0.28 12 -0.04 13 0.84 14 -0.14 15 0.49 2 -0.56 22 0.15 23 0.15 24 0.4 25 0.4 26 0.4 3 -0.68 4 -0.57 5 -0.47 6 -0.66 7 -0.85 8 0.58 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 donor 1 7 donor 5 1 2 8 9 10 rings 6 5 6 12 13 14 15 rings 15 2 2 0 0 0 0 0 1 3