PC-Compounds ::= { { id { id cid 5368491 }, 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, 35 }, element { o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15 }, aid2 { 7, 32, 3, 4, 16, 17, 5, 18, 19, 6, 20, 21, 9, 22, 23, 7, 8, 24, 25, 10, 26, 27, 28, 29, 11, 12, 13, 30, 14, 31, 15, 33, 15, 34, 35 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 6, ltop 4, lbottom 7, right 8, rtop 10, rbottom 26, parity same, type planar } }, 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, 35 }, conformers { { x { { -13858, 10, -4 }, { -21557, 10, -4 }, { -29412, 10, -4 }, { -9869, 10, -4 }, { -4127, 10, -3 }, { -171, 10, -3 }, { -8926, 10, -4 }, { 11321, 10, -4 }, { -49291, 10, -4 }, { 19609, 10, -4 }, { 2047, 10, -3 }, { 26493, 10, -4 }, { 28343, 10, -4 }, { 34366, 10, -4 }, { 35292, 10, -4 }, { -28392, 10, -4 }, { -17784, 10, -4 }, { -22785, 10, -4 }, { -33026, 10, -4 }, { -13692, 10, -4 }, { -3657, 10, -4 }, { -37698, 10, -4 }, { -47846, 10, -4 }, { -17338, 10, -4 }, { -24, 10, -2 }, { 16548, 10, -4 }, { -43087, 10, -4 }, { -53293, 10, -4 }, { -57712, 10, -4 }, { 151, 10, -2 }, { 25858, 10, -4 }, { -6233, 10, -4 }, { 29062, 10, -4 }, { 39775, 10, -4 }, { 4142, 10, -3 } }, y { { -35054, 10, -4 }, { -362, 10, -4 }, { 10417, 10, -4 }, { -5574, 10, -4 }, { 15408, 10, -4 }, { -16101, 10, -4 }, { -28873, 10, -4 }, { -14739, 10, -4 }, { 25886, 10, -4 }, { -2966, 10, -4 }, { 7187, 10, -4 }, { -2095, 10, -4 }, { 18395, 10, -4 }, { 9113, 10, -4 }, { 19359, 10, -4 }, { -8549, 10, -4 }, { 3742, 10, -4 }, { 18826, 10, -4 }, { 6351, 10, -4 }, { -9888, 10, -4 }, { 2929, 10, -4 }, { 19702, 10, -4 }, { 7014, 10, -4 }, { -26931, 10, -4 }, { -3607, 10, -3 }, { -22763, 10, -4 }, { 3457, 10, -3 }, { 21792, 10, -4 }, { 29326, 10, -4 }, { 6568, 10, -4 }, { -10004, 10, -4 }, { -3702, 10, -3 }, { 26375, 10, -4 }, { 9864, 10, -4 }, { 28086, 10, -4 } }, z { { 6187, 10, -4 }, { -3214, 10, -4 }, { 4291, 10, -4 }, { 5209, 10, -4 }, { -3958, 10, -4 }, { -2054, 10, -4 }, { -5625, 10, -4 }, { -5233, 10, -4 }, { 3593, 10, -4 }, { -2484, 10, -4 }, { -11926, 10, -4 }, { 955, 10, -3 }, { -9289, 10, -4 }, { 12186, 10, -4 }, { 2767, 10, -4 }, { -5735, 10, -4 }, { -12664, 10, -4 }, { 6671, 10, -4 }, { 13816, 10, -4 }, { 14545, 10, -4 }, { 8229, 10, -4 }, { -1339, 10, -3 }, { -6499, 10, -4 }, { -12335, 10, -4 }, { -10688, 10, -4 }, { -10392, 10, -4 }, { 6029, 10, -4 }, { 12924, 10, -4 }, { -2493, 10, -4 }, { -21357, 10, -4 }, { 16981, 10, -4 }, { 11896, 10, -4 }, { -16621, 10, -4 }, { 21575, 10, -4 }, { 4821, 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 "0051EAAB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 247997, 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 { 25371, 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 { "122479 349 18409166627621931483", "12403259 327 16371018381718662505", "12788726 201 17974009749722920235", "13764800 53 18127984193918682602", "13955234 65 17977390435094234307", "13965767 371 18188477021850987668", "14123255 52 18412545409785260461", "14252887 29 7853273342020017189", "15342168 16 18408325475779119957", "15342816 4 9223223074520191577", "15422964 175 9006763251415636895", "15885798 251 8935000374054941975", "17134986 127 18339931428234726031", "1741750 31 18341332279126104059", "17834072 32 18411419552670237936", "1798214 55 18412829066568622557", "18186145 218 18130520638610993165", "20871998 22 8502362326480582711", "21524375 3 18341608188025919047", "23532345 1 18194124015330180057", "23557571 272 18129103505604006376", "23558518 356 18262516004361594058", "23590187 173 18272365322285795841", "3060560 45 18125443003640937887", "43658 37 18342736291472543469", "474 4 18338238142232544201", "49207404 50 18189634790725981113", "6333272 397 18409450280447643971", "633830 44 18201157633862030093", "7364860 26 17909828734995564519", "7808743 9 18265340688577862860", "7832392 63 18335420218468645300", "84936 182 18129380389213432633", "94968 8 9727338143570013237", "960060 61 11527650974189453041" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30282, 10, -2 }, { 784, 10, -2 }, { 339, 10, -2 }, { 106, 10, -2 }, { 694, 10, -2 }, { 24, 10, -1 }, { 0, 10, 0 }, { -892, 10, -2 }, { 1, 10, 0 }, { 213, 10, -2 }, { 4, 10, -2 }, { -71, 10, -2 }, { -16, 10, -2 }, { -14, 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 { 601512, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1801, 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 { 1, 18, 13, 7, 19, 29, 27, 24, 28, 26, 9, 30, 12, 10, 5, 23, 22, 17, 8, 14, 6, 2, 20, 3, 21, 16, 11, 4, 25, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.68", "10 0.03", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "26 0.15", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "4 0.14", "6 -0.28", "7 0.42", "8 -0.18" } }, { 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 { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 1 acceptor", "1 1 donor", "1 9 hydrophobe", "5 2 3 4 5 6 hydrophobe", "6 10 11 12 13 14 15 rings" } } }, count { heavy-atom 15, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }