251153 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 8 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 2 5 3 4 13 6 14 15 16 17 18 7 19 20 21 22 23 8 9 10 24 11 25 12 26 12 27 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 3 4 13 3 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 -1.3033 -2.6282 -3.6263 -2.804 -0.3354 -3.4448 1.0562 1.7222 1.6906 3.0233 2.9917 3.658 -2.7868 -3.4955 -4.6514 -2.3696 -2.3421 -3.8657 -0.412 -0.4947 -2.4591 -3.5561 -4.1989 1.2381 1.1813 3.5419 3.4859 4.6709 0.0209 -0.3039 0.4041 -1.8155 -0.5844 1.9163 -0.2512 -1.0681 0.8775 -0.7566 1.189 0.3719 0.0499 0.052 0.1625 -2.2403 -2.3133 -2.0843 -1.6764 -0.2609 2.2036 2.3187 2.3887 -1.9487 1.5231 -1.3922 2.0681 0.6147 -0.0642 0.3475 -0.5711 0.2918 0.78 -0.5639 0.3581 -0.5553 0.8768 -0.95 0.4819 -0.4315 1.3742 -1.6018 -0.2676 -0.6199 1.1505 0.3244 0.7706 1.8169 -0.9429 0.448 -1.2015 -0.9694 1.5873 -1.6617 0.8851 -0.7391 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003D51100000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.8594 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 10498660 4 18042394751902385741 10608611 8 18412260678980590489 12251169 10 11891341949561163929 12500047 106 18408038494385069839 12654215 9 18272930510196376344 12932764 1 18335706043920302795 13296908 3 18201442501377451595 13705890 14 17988929989546740906 13764800 53 17822020774465712769 14325111 11 18412545448249886730 15219456 202 18342740740583681154 15775835 57 17603581907118138945 17041 50 18341898480554690004 177051 138 10663808689905825893 18186145 218 18271817812607571050 1986462 14 18408044026408312055 20201158 50 18202287987238417134 20279233 1 18342455954203158955 20281407 28 10807944777144721072 20361792 2 14979953675046916337 20645477 56 18335422357372921025 20645477 70 17632301137924561310 20767249 442 17822003177847440405 22926399 65 18259987045896688372 22943178 12 18342740744894700091 23402539 116 18187358853164359188 23402655 69 18060701667221643924 23557571 272 18337397131627020999 3248919 1 17704355450544138763 4028521 119 18261946354749281949 6049 1 18341619260504148009 8030462 33 16845575300926400275 93112 12 18342738507358884375 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 241.09 7.4 1.6 0.95 1.97 0.14 0.01 1.66 1.58 1.14 0.07 -0.26 0.02 1.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 479.811 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 144 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 20 14 10 15 5 12 4 17 7 16 19 3 6 9 1 13 18 11 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 14 1 -0.56 10 -0.15 11 -0.15 12 -0.15 2 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 5 0.42 7 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 3 1 1 acceptor 1 6 hydrophobe 6 7 8 9 10 11 12 rings 12 1 0 1 0 0 0 0 1 1