838 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 8 8 8 7 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 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 13 13 13 5 21 10 25 12 26 7 13 19 6 7 14 8 9 15 16 10 17 11 18 12 12 20 22 23 24 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 5 1 6 7 14 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 1.8087 -2.4264 -3.9907 3.8207 1.5298 0.0712 2.3952 -0.5081 -0.7138 -1.8723 -2.0782 -2.6574 4.6214 1.8132 2.1613 2.1651 0.0867 -0.2778 4.0644 -2.6782 2.7673 4.4081 4.453 5.683 -3.3761 -4.3704 -0.5054 2.1346 0.0053 0.0202 -0.724 -0.5278 0.2275 0.7239 -1.5964 0.9073 -1.4129 -0.1611 0.9089 -1.7613 1.2694 0.0754 1.5633 -2.5777 -0.9477 -2.2539 -0.6145 1.9596 0.7264 0.7398 2.0796 -0.8403 1.7945 0.3526 -0.5111 -0.1998 0.4051 0.1643 -0.4449 0.3721 -0.2691 0.1463 -0.4946 -0.2871 -1.0283 0.1863 -0.1955 -1.5072 0.7226 -0.4357 -0.4079 -0.8321 1.9174 -0.8063 -2.0947 -0.8227 0.1482 -0.8057 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000034600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 26.3879 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.529 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18200296759154289773 12119455 92 14707198954920670378 12186901 62 18201726132322185076 12932764 1 17346303891205423519 13024252 1 18040718099601068135 13538477 17 18261380182984851963 14123260 362 17823719605935409444 14911166 2 18272081721579309503 14993402 34 18408319995010024717 15669948 3 18341040891296718247 15775835 57 18040715865991104212 16945 1 18271791433250780779 1813 80 13038646080091670992 18186145 218 16988837259288882187 20300324 65 18341336694679603636 204376 136 16298393500078797794 20645476 183 18186797019570593175 20871999 31 18131070428679371493 21501502 16 18128537059362849727 22926399 37 17894630382958545581 23048698 100 17603858975358183698 23402539 116 18343295989676565502 23559900 14 18131350839358416584 2748010 2 17910935157352079899 369184 2 16660357048442496803 474 4 17531535394570790076 53812653 8 18410571760675000419 77492 1 18113889451557170642 9981440 41 17396425378768315000 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 244.94 6.82 1.51 0.97 5.75 0.26 0.28 1.9 -2.27 -1.02 0 0.6 -0.07 -0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 500.76 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 142.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 16 18 4 21 12 20 15 17 8 3 5 19 9 13 11 7 2 10 6 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 20 1 -0.68 10 0.08 11 -0.15 12 0.08 13 0.27 17 0.15 18 0.15 19 0.36 2 -0.53 20 0.15 21 0.4 25 0.45 26 0.45 3 -0.53 4 -0.9 5 0.42 6 -0.14 7 0.27 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 1 donor 1 2 donor 1 3 donor 1 4 cation 1 4 donor 6 6 8 9 10 11 12 rings 13 1 0 1 0 0 0 0 1 10