44129604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 6 6 7 7 7 7 8 9 9 9 10 12 14 15 15 15 10 11 13 14 8 11 12 13 11 14 21 8 9 16 17 10 12 18 19 13 20 15 22 23 24 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 2 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 0.2594 -2.7391 3.7832 0.8101 -3.3108 2.6788 -1.375 -0.5713 -2.8059 -1.0552 1.3475 -3.5166 -2.418 3.8027 5.1101 -0.8887 -1.3715 -3.3383 -2.8396 -4.2406 2.8667 5.1181 5.2365 5.9394 -1.7055 -2.1623 1.3853 0.8128 -0.3518 -0.7047 1.9538 0.6973 1.7018 -0.6022 -0.3849 0.8997 -1.1057 0.1589 -0.5925 2.6341 2.4465 2.6508 1.1692 1.4447 -1.7044 -1.3006 -1.1346 0.1092 0.0015 0.5443 -0.0193 0.0148 -0.7237 -0.033 0.1353 0.0389 0.5953 0.0014 -0.0097 -0.4575 0.0089 -0.0368 -0.0607 0.8444 -0.8448 0.7172 1.552 -1.0859 -0.046 -0.894 0.8803 -0.1853 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A15D4400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 33.0648 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.606 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18341891905112747232 11132069 177 18409726244812768696 12032990 46 18338519762768657474 13024252 1 13695589940907291269 13214271 11 18341891904727541102 13380535 76 18339923710231372303 14325111 11 18411419505683391428 14614273 12 18261387789640646965 14897335 6 18337670802252639239 15196674 1 18410574019996694076 15219456 202 17988371355898484350 15442244 35 18122342376813844874 15536298 74 18198904717346447414 16945 1 18337958887621744889 18186145 218 18186516601345208686 200 152 17418088806538718764 20112054 60 18411985779640878079 20300324 65 18131345315265706517 20510252 161 18341617061196120890 20645477 56 18335143033985032229 20645477 70 17131274533103328302 21267235 1 18410301314858009119 21339142 51 18335979848222260813 21501502 16 18197492926782690267 2306618 200 18131641070950563659 23402539 116 18342448240425883086 23402655 69 18198328586444187845 23557571 272 18271255996425412694 23559900 14 18341610391918914402 2748010 2 18195517319515522297 3312278 4 18408040723510006699 4214541 1 18410575063694696596 5104073 3 18411136952933692992 58051976 100 18408887309125102286 58051976 378 18270960142198570086 6333449 129 18412825772243823281 7364860 26 18124596375619546326 8809292 202 18334577987987363259 9709674 26 18343025449987770838 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 285.86 7.93 1.97 0.68 8.93 0.12 0 -0.71 0.46 -1.36 -0.26 -0.27 0.01 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 593.282 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 162.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 3 9 5 6 4 7 8 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 17 1 -0.08 10 -0.05 11 0.44 12 0.33 13 0.87 14 0.57 15 0.06 2 -0.57 20 0.06 21 0.37 3 -0.57 4 -0.57 5 -0.66 6 -0.49 7 0.18 8 0.05 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 5 donor 1 6 donor 5 1 4 8 10 11 rings 7 5 7 8 9 10 12 13 rings 15 0 0 0 0 0 0 0 1 5