PC-Compound ::= { id { id cid 250227 }, atoms { aid { 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, 34 }, element { o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 20 }, aid2 { 10, 11, 17, 7, 14, 21, 9, 17, 24, 8, 10, 12, 9, 10, 11, 13, 11, 15, 22, 16, 23, 18, 25, 26, 16, 27, 28, 19, 20, 29, 30, 31, 32, 33, 34 }, order { double, double, double, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 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, 34 }, conformers { { x { { -5149, 10, -4 }, { -12756, 10, -4 }, { 28172, 10, -4 }, { 17017, 10, -4 }, { 12922, 10, -4 }, { -20473, 10, -4 }, { 4758, 10, -4 }, { -22498, 10, -4 }, { 2613, 10, -4 }, { -6839, 10, -4 }, { -11027, 10, -4 }, { -31476, 10, -4 }, { -35509, 10, -4 }, { 2467, 10, -3 }, { -44428, 10, -4 }, { -46442, 10, -4 }, { 25022, 10, -4 }, { 37438, 10, -4 }, { 34395, 10, -4 }, { 49589, 10, -4 }, { 17358, 10, -4 }, { -30177, 10, -4 }, { -37337, 10, -4 }, { 10703, 10, -4 }, { 19084, 10, -4 }, { 26609, 10, -4 }, { -52946, 10, -4 }, { -56529, 10, -4 }, { 36742, 10, -4 }, { 33566, 10, -4 }, { 31956, 10, -4 }, { 44696, 10, -4 }, { 50875, 10, -4 }, { 58491, 10, -4 } }, y { { 25203, 10, -4 }, { -26823, 10, -4 }, { -7532, 10, -4 }, { 9789, 10, -4 }, { -18085, 10, -4 }, { 7829, 10, -4 }, { 3898, 10, -4 }, { -5732, 10, -4 }, { -9154, 10, -4 }, { 13245, 10, -4 }, { -14879, 10, -4 }, { 16428, 10, -4 }, { -10738, 10, -4 }, { 14969, 10, -4 }, { 11418, 10, -4 }, { -2146, 10, -4 }, { -16679, 10, -4 }, { 20694, 10, -4 }, { -28123, 10, -4 }, { 16417, 10, -4 }, { 15724, 10, -4 }, { 27049, 10, -4 }, { -2128, 10, -3 }, { -27155, 10, -4 }, { 22906, 10, -4 }, { 7081, 10, -4 }, { 18102, 10, -4 }, { -6037, 10, -4 }, { 28957, 10, -4 }, { -31324, 10, -4 }, { -36506, 10, -4 }, { -2494, 10, -3 }, { 8272, 10, -4 }, { 21055, 10, -4 } }, z { { -4754, 10, -4 }, { 4694, 10, -4 }, { -11936, 10, -4 }, { -2854, 10, -4 }, { 2197, 10, -4 }, { -1114, 10, -4 }, { -136, 10, -3 }, { 1329, 10, -4 }, { 1009, 10, -4 }, { -2572, 10, -4 }, { 2516, 10, -4 }, { -2216, 10, -4 }, { 2674, 10, -4 }, { 816, 10, -3 }, { -876, 10, -4 }, { 1562, 10, -4 }, { -4357, 10, -4 }, { 2899, 10, -4 }, { -1514, 10, -4 }, { 6514, 10, -4 }, { -11134, 10, -4 }, { -4119, 10, -4 }, { 4581, 10, -4 }, { 6233, 10, -4 }, { 13258, 10, -4 }, { 15523, 10, -4 }, { -1737, 10, -4 }, { 2603, 10, -4 }, { -4134, 10, -4 }, { 8913, 10, -4 }, { -8094, 10, -4 }, { -3343, 10, -4 }, { 13555, 10, -4 }, { 2406, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0003D17300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 752554, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 45693, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10608611 8 18410573972451386453", "10616163 171 18193274311246665018", "10967382 1 18409450310248722933", "1100329 8 16535103685835537483", "11132069 177 18261112993522872941", "11680986 33 18408612465024041114", "12403259 226 18120089490162300782", "12403259 415 18188772739234527885", "13140716 1 18337678486460724617", "14178342 30 18191023619450548842", "15196674 1 18410293588833978509", "15219456 202 18412263938823604384", "15375358 24 18409729607503038648", "15536298 74 18413389817408584869", "16945 1 18192159411009465255", "17804303 29 18265620870589484727", "18186145 218 18335420115304969269", "19591789 44 18336270046446906795", "19784866 170 18337391651254324808", "20510252 161 18413672405130517865", "20645477 70 18131635556012101932", "20691752 17 17676488319916740513", "20739085 24 18119274808176554001", "21267235 1 18264783069100433147", "21452121 103 18411412891280866008", "221490 88 18410019801237220291", "22182313 1 18187354394645746213", "2334 1 18408605868434049397", "23366157 5 18114183012846178114", "23402539 116 18267292304389018437", "23559900 14 18269271275354011706", "2748010 2 18335422344419233143", "335352 9 18049162168571615205", "34934 24 18340201985483639407", "350125 39 18265338296059207996", "495365 180 17917702492153622058", "5104073 3 18336835204160647009", "5265222 85 17980204412221362396", "59554788 170 18338800000736842805", "59755656 215 18411983559865615612", "633830 44 18270957930538501405", "7364860 26 18341894061275851086", "9709674 26 18410295847496581579" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38402, 10, -2 }, { 854, 10, -2 }, { 297, 10, -2 }, { 76, 10, -2 }, { 22, 10, -2 }, { 88, 10, -2 }, { 2, 10, -2 }, { -24, 10, -1 }, { -75, 10, -2 }, { 237, 10, -2 }, { -7, 10, -2 }, { 3, 10, -1 }, { -2, 10, -2 }, { 103, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 827733, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2081, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 10, 1, 4, 11, 5, 9, 8, 7, 12, 13, 3, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "29", "1 -0.57", "10 0.47", "11 0.47", "12 -0.15", "13 -0.15", "14 0.51", "15 -0.15", "16 -0.15", "17 0.57", "18 -0.29", "19 0.06", "2 -0.57", "20 -0.3", "21 0.4", "22 0.15", "23 0.15", "24 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "33 0.15", "34 0.15", "4 -0.87", "5 -0.54", "6 0.09", "7 0.11", "8 0.09", "9 0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "6 6 7 8 9 10 11 rings", "6 6 8 12 13 15 16 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 19 } }