5343 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 16 8 8 7 7 7 7 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 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 16 17 18 18 18 19 19 19 2 3 4 8 9 20 9 17 16 17 15 32 33 10 11 12 13 21 14 22 16 23 15 24 15 25 18 19 26 27 28 29 30 31 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 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 31 32 33 -0.7013 -1.5451 -0.2173 0.6344 2.1535 2.973 -3.6639 -1.5709 1.4341 -2.5657 -1.2712 1.423 -3.2604 -1.9661 -2.9607 2.2224 2.8922 2.2823 3.7076 0.4579 -2.8109 -0.5004 0.8286 -4.0321 -1.723 2.9558 2.6516 1.2889 3.0818 4.5154 4.1503 -4.3839 -3.4456 2.28 3.1721 2.7341 1.8057 0.8939 -1.3613 -2.8207 0.7822 0.6936 0.4135 -0.0458 -0.4771 -0.7832 -1.2425 -1.611 -1.4841 -0.1635 -2.7962 0.0104 1.8223 1.0387 0.2202 -0.6033 -1.0603 -1.8794 -3.4901 -2.6615 -3.2545 0.3883 0.7248 -0.9377 -3.0894 -3.4221 0.1433 0.9297 -1.1547 1.1229 -0.4335 -0.2102 -0.6076 -0.0772 0.6845 0.8287 -1.1591 1.405 0.6528 -1.3348 -0.4289 0.9043 -0.8204 1.612 -2.0566 2.1363 1.6826 -1.8768 2.3015 1.3664 -2.1815 1.0983 2.6336 1.6479 -2.871 -1.8717 -2.3777 0.0497 -1.3909 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000014DF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.9572 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.689 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11140007 195 16988580012597442143 11578080 2 18190720025403326796 12403259 327 14189028850503698047 12553582 1 18411699911145005067 12596599 1 18059584623600844859 14115302 16 18046046182187578444 14787075 74 18122913293995215708 15276787 5 14692302724068970351 15375462 189 18335988626951076987 16752209 62 18126841599806386489 16945 1 18201436913804412609 17349148 13 17676206841304536810 17492 54 16590567927160147398 18522851 12 18409737252687490859 20291156 8 18341053012015992431 20361792 2 18339912809793980463 20645476 183 17831308194144610092 20645477 70 17836634602786203735 21731516 1 18411974758707349747 232386 152 18054211156031276402 23419403 2 14872890890391947665 23557571 272 17988353755454619816 23598288 3 18118412747683040417 23598291 2 17609510327986659560 23728640 28 17690821381661177667 238 59 17610614594064390387 49207404 50 9870355044764086287 7364860 26 17696752538365907969 81228 2 18196912427846300121 90525 40 17976541611204772777 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 363.2 5.88 3.17 1.62 0.36 0.6 -0.27 -3.76 -1.42 -1.33 0.66 0.99 -0.24 -1.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 758.026 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 206.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 23 26 11 27 2 18 7 21 4 10 3 28 25 14 6 16 12 22 9 20 8 5 24 31 17 19 13 29 30 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 1.45 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.1 16 0.17 17 0.48 18 0.14 19 0.14 2 -0.65 20 0.42 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.65 32 0.4 33 0.4 4 -0.76 5 -0.62 6 -0.62 7 -0.9 8 -0.01 9 0.51 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 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 7 cation 1 7 donor 3 5 6 17 cation 6 5 6 9 12 16 17 rings 6 8 10 11 13 14 15 rings 19 0 0 0 0 0 0 0 1 3