PC-Compounds ::= { { id { id cid 56418339 }, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { f, o, o, n, n, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 16, 17, 19, 24, 9, 10, 11, 12, 17, 38, 7, 8, 26, 27, 9, 28, 29, 10, 30, 31, 32, 33, 34, 35, 12, 13, 14, 15, 36, 16, 37, 16, 39, 18, 19, 20, 21, 22, 40, 23, 41, 23, 42, 43, 25, 44, 45, 46, 47, 48 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 34932, 10, -4 }, { -9844, 10, -4 }, { -21257, 10, -4 }, { 20114, 10, -4 }, { 571, 10, -4 }, { 1372, 10, -3 }, { 7623, 10, -4 }, { 16829, 10, -4 }, { 16661, 10, -4 }, { 25813, 10, -4 }, { 23702, 10, -4 }, { 14077, 10, -4 }, { 3712, 10, -3 }, { 17871, 10, -4 }, { 40914, 10, -4 }, { 31288, 10, -4 }, { -10251, 10, -4 }, { -23564, 10, -4 }, { -28505, 10, -4 }, { -31148, 10, -4 }, { -41029, 10, -4 }, { -43674, 10, -4 }, { -48614, 10, -4 }, { -27159, 10, -4 }, { -1619, 10, -3 }, { 22907, 10, -4 }, { 6782, 10, -4 }, { -2134, 10, -4 }, { 5838, 10, -4 }, { 21646, 10, -4 }, { 7431, 10, -4 }, { 25848, 10, -4 }, { 11422, 10, -4 }, { 26849, 10, -4 }, { 35824, 10, -4 }, { 44751, 10, -4 }, { 11119, 10, -4 }, { -1514, 10, -4 }, { 51356, 10, -4 }, { -27404, 10, -4 }, { -44977, 10, -4 }, { -49576, 10, -4 }, { -58357, 10, -4 }, { -32875, 10, -4 }, { -33924, 10, -4 }, { -10292, 10, -4 }, { -927, 10, -3 }, { -20361, 10, -4 } }, y { { -38454, 10, -4 }, { -26792, 10, -4 }, { 3625, 10, -4 }, { 14727, 10, -4 }, { -5718, 10, -4 }, { 42865, 10, -4 }, { 33527, 10, -4 }, { 35188, 10, -4 }, { 21517, 10, -4 }, { 23129, 10, -4 }, { 1213, 10, -4 }, { -8832, 10, -4 }, { -2142, 10, -4 }, { -22231, 10, -4 }, { -15542, 10, -4 }, { -25586, 10, -4 }, { -14552, 10, -4 }, { -8148, 10, -4 }, { 665, 10, -4 }, { -11067, 10, -4 }, { 656, 10, -3 }, { -5173, 10, -4 }, { 3641, 10, -4 }, { 442, 10, -4 }, { -2863, 10, -4 }, { 47348, 10, -4 }, { 51062, 10, -4 }, { 30005, 10, -4 }, { 38985, 10, -4 }, { 4183, 10, -3 }, { 31763, 10, -4 }, { 24752, 10, -4 }, { 14682, 10, -4 }, { 17385, 10, -4 }, { 2652, 10, -3 }, { 5548, 10, -4 }, { -30624, 10, -4 }, { 4224, 10, -4 }, { -18159, 10, -4 }, { -17904, 10, -4 }, { 13509, 10, -4 }, { -7439, 10, -4 }, { 8245, 10, -4 }, { 9094, 10, -4 }, { -8152, 10, -4 }, { -11398, 10, -4 }, { 5561, 10, -4 }, { -5242, 10, -4 } }, z { { 1121, 10, -4 }, { -4228, 10, -4 }, { 14236, 10, -4 }, { -1952, 10, -4 }, { -4026, 10, -4 }, { -2468, 10, -4 }, { 7918, 10, -4 }, { -15257, 10, -4 }, { 10618, 10, -4 }, { -12548, 10, -4 }, { -1207, 10, -4 }, { -2231, 10, -4 }, { 605, 10, -4 }, { -1441, 10, -4 }, { 1393, 10, -4 }, { 37, 10, -3 }, { -4895, 10, -4 }, { -6536, 10, -4 }, { 3079, 10, -4 }, { -17873, 10, -4 }, { 1358, 10, -4 }, { -19595, 10, -4 }, { -9978, 10, -4 }, { 26822, 10, -4 }, { 36716, 10, -4 }, { 1502, 10, -4 }, { -4636, 10, -4 }, { 4332, 10, -4 }, { 17249, 10, -4 }, { -22518, 10, -4 }, { -19773, 10, -4 }, { 15667, 10, -4 }, { 17416, 10, -4 }, { -21836, 10, -4 }, { -9613, 10, -4 }, { 1487, 10, -4 }, { -2191, 10, -4 }, { -468, 10, -3 }, { 2817, 10, -4 }, { -25448, 10, -4 }, { 872, 10, -3 }, { -28426, 10, -4 }, { -11329, 10, -4 }, { 30351, 10, -4 }, { 25947, 10, -4 }, { 33211, 10, -4 }, { 37755, 10, -4 }, { 4654, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035CE02300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 871629, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35522, 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 { "10074138 170 15377927037297448651", "10165383 225 17322717339770955476", "10366900 7 17530964670304563063", "11578080 2 16952001481002173349", "11582403 64 16813153052671155301", "12160290 23 17330578453104598964", "12166972 35 18202273698108959727", "12403259 327 16661463251418629024", "12553582 1 18338812130257061014", "12788726 201 17971746671773294402", "13004483 165 18122332485340514906", "13009979 54 17775573000408034162", "13134695 92 18335419032825374860", "13583140 156 18260275174215889363", "14468879 13 17753319074657424777", "14790565 3 18120653793632632180", "15484559 13 13740554816923012045", "17349148 13 17632573829835732071", "17980427 23 17632571652097109800", "18335252 114 18194382417916852173", "192875 21 18202278096102619425", "19930381 70 18121206834969362005", "21133410 230 10679480944344658813", "21315764 21 18409442605452557481", "21860390 5 18343016705412868126", "23559900 14 18269257118820044407", "238 59 18264489670587503841", "350125 39 17903924705478186102", "4409770 3 17474941031016967556", "474 4 18265323087468756156", "513202 73 17546744650860289206", "6523845 18 17614314437844203116", "84936 182 18053658359064259052", "9971528 1 18343008983293797118", "9981440 41 17689700279011200025" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48551, 10, -2 }, { 801, 10, -2 }, { 433, 10, -2 }, { 217, 10, -2 }, { 513, 10, -2 }, { 26, 10, -1 }, { -229, 10, -2 }, { -212, 10, -2 }, { 223, 10, -2 }, { -623, 10, -2 }, { 84, 10, -2 }, { 276, 10, -2 }, { 31, 10, -2 }, { -96, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1032183, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2705, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 64, 18, 35, 25, 53, 6, 50, 23, 31, 41, 7, 10, 21, 27, 34, 36, 56, 44, 28, 40, 30, 49, 9, 51, 54, 15, 43, 38, 13, 19, 32, 8, 24, 55, 12, 46, 16, 45, 58, 29, 42, 14, 47, 26, 52, 59, 60, 61, 57, 17, 37, 48, 33, 20, 63, 5, 39, 22, 62, 11, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "29", "1 -0.19", "10 0.37", "11 0.1", "12 0.12", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.19", "17 0.54", "18 0.09", "19 0.08", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "3 -0.36", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.55", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "6 11 12 13 14 15 16 rings", "6 18 19 20 21 22 23 rings", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 25, 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 2 } } }