PC-Compounds ::= { { id { id cid 67174570 }, 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 { s, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 8, 16, 9, 10, 7, 13, 22, 6, 9, 11, 10, 12, 8, 9, 10, 14, 21, 15, 23, 17, 24, 25, 15, 26, 27, 18, 28, 29, 19, 30, 20, 31, 32, 33, 34, 35 }, order { single, single, double, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 17032, 10, -4 }, { -8376, 10, -4 }, { -9928, 10, -4 }, { 14707, 10, -4 }, { -21123, 10, -4 }, { -21525, 10, -4 }, { 3609, 10, -4 }, { 3055, 10, -4 }, { -8628, 10, -4 }, { -9445, 10, -4 }, { -32692, 10, -4 }, { -33495, 10, -4 }, { 17211, 10, -4 }, { -44597, 10, -4 }, { -44998, 10, -4 }, { 23759, 10, -4 }, { 31775, 10, -4 }, { 35835, 10, -4 }, { 39854, 10, -4 }, { 47971, 10, -4 }, { -32645, 10, -4 }, { 22726, 10, -4 }, { -34073, 10, -4 }, { 11991, 10, -4 }, { 14214, 10, -4 }, { -53554, 10, -4 }, { -54267, 10, -4 }, { 26152, 10, -4 }, { 16227, 10, -4 }, { 35957, 10, -4 }, { 34585, 10, -4 }, { 50334, 10, -4 }, { 36215, 10, -4 }, { 56325, 10, -4 }, { 4979, 10, -3 } }, y { { 16953, 10, -4 }, { -25836, 10, -4 }, { 27438, 10, -4 }, { -1361, 10, -3 }, { -6233, 10, -4 }, { 7645, 10, -4 }, { -5896, 10, -4 }, { 7504, 10, -4 }, { -13604, 10, -4 }, { 15218, 10, -4 }, { -13298, 10, -4 }, { 14493, 10, -4 }, { -2595, 10, -3 }, { -6451, 10, -4 }, { 7429, 10, -4 }, { 19985, 10, -4 }, { -29174, 10, -4 }, { 2875, 10, -3 }, { -30561, 10, -4 }, { 252, 10, -2 }, { -24129, 10, -4 }, { -8585, 10, -4 }, { 25319, 10, -4 }, { -34291, 10, -4 }, { -25359, 10, -4 }, { -11948, 10, -4 }, { 12757, 10, -4 }, { 1042, 10, -3 }, { 25001, 10, -4 }, { -30622, 10, -4 }, { 38704, 10, -4 }, { -32987, 10, -4 }, { -29303, 10, -4 }, { 32069, 10, -4 }, { 15463, 10, -4 } }, z { { 11014, 10, -4 }, { 975, 10, -4 }, { 5038, 10, -4 }, { 787, 10, -3 }, { -639, 10, -4 }, { 424, 10, -4 }, { 5688, 10, -4 }, { 6667, 10, -4 }, { 193, 10, -3 }, { 4134, 10, -4 }, { -4182, 10, -4 }, { -2047, 10, -4 }, { 939, 10, -4 }, { -6636, 10, -4 }, { -5569, 10, -4 }, { -5442, 10, -4 }, { 193, 10, -3 }, { -454, 10, -3 }, { -8643, 10, -4 }, { -8913, 10, -4 }, { -5082, 10, -4 }, { 11596, 10, -4 }, { -1284, 10, -4 }, { 5758, 10, -4 }, { -9598, 10, -4 }, { -9379, 10, -4 }, { -7479, 10, -4 }, { -1022, 10, -3 }, { -11613, 10, -4 }, { 11864, 10, -4 }, { -336, 10, -4 }, { -7262, 10, -4 }, { -1878, 10, -3 }, { -811, 10, -3 }, { -13326, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040100AA00000001" }, { 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 { 530243, 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 { 40616, 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 { "10756046 5 18410573950807764556", "10967382 1 18339910615408661523", "1100329 8 17981891839307994865", "11045515 52 17901672562172488878", "11370993 70 18192998338555967260", "11680986 33 18409729560332401203", "11963148 33 17975965789541652339", "12173636 292 17904759230250530500", "12553582 1 18051120407386865219", "14508225 48 17979916012971192486", "14790565 3 18053394192943245769", "14955137 171 17546761177703683112", "15502722 9 18409166631953776390", "15536298 74 18271794692777556795", "167882 2 18335706048737236444", "16945 1 18123455349064104065", "19591789 44 17472984381424902747", "20028762 73 17047117169800083295", "20612939 158 18410289169402587677", "20645476 183 17752759409800012672", "21029758 27 18120664521863903083", "21267235 1 18270398270883683751", "21634736 98 18339638932424882431", "221490 88 18409730655902755723", "23114952 82 18262224556459584261", "2334 1 18339348747818562883", "23366157 5 18186795855692166538", "23402539 116 18267864080785647916", "23419403 2 17608129482767934928", "23557571 272 17627228957900477190", "23558518 356 18267305322609135137", "23559900 14 18270106921049068626", "23566358 2 18338228272133863292", "25147074 1 18131075888105083329", "266924 87 18410578392041812604", "2748010 2 18339062840435674155", "3298306 158 18269559506482649100", "335352 9 18053938455867969261", "350125 39 18123190100511475417", "4280585 95 18121492458900453874", "5085150 59 18269836571118991764", "59554788 191 18197209244087138863", "6138700 20 18409452480093430860", "7364860 26 18342167860839990466", "81228 2 17693385438619463842", "90316 7 17324908271318444434", "9709674 26 18410004447146031075", "9981440 41 18191022516012686760" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39872, 10, -2 }, { 834, 10, -2 }, { 417, 10, -2 }, { 92, 10, -2 }, { 28, 10, -2 }, { 132, 10, -2 }, { 2, 10, -2 }, { -149, 10, -2 }, { -337, 10, -2 }, { -611, 10, -2 }, { -44, 10, -2 }, { -4, 10, -1 }, { -17, 10, -2 }, { -47, 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 { 832508, 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 { 2262, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 31, 5, 12, 18, 32, 14, 19, 3, 23, 13, 29, 28, 26, 8, 21, 10, 24, 20, 25, 30, 2, 9, 27, 22, 17, 7, 11, 15, 16, 4, 6 } } } } }, 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 { "31", "1 -0.33", "10 0.47", "11 -0.15", "12 -0.15", "13 0.51", "14 -0.15", "15 -0.15", "16 0.37", "17 -0.29", "18 -0.29", "19 -0.3", "2 -0.57", "20 -0.3", "21 0.15", "22 0.4", "23 0.15", "26 0.15", "27 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.87", "5 0.09", "6 0.09", "7 0.11", "8 0.12", "9 0.47" } }, { 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 { 6, 10, 0 } }, { 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 { "8", "1 19 hydrophobe", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 5 6 11 12 14 15 rings", "6 5 6 7 8 9 10 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 3 } } }