PC-Compounds ::= { { id { id cid 54718893 }, 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 }, element { cl, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23 }, aid2 { 22, 9, 13, 34, 11, 12, 9, 10, 11, 11, 12, 26, 9, 12, 13, 15, 24, 25, 14, 17, 27, 23, 28, 17, 18, 19, 29, 20, 30, 21, 31, 22, 32, 22, 33, 35, 36 }, order { single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 12, right 13, rtop 3, rbottom 14, parity same, type planar }, planar { left 14, ltop 13, lbottom 27, right 17, rtop 29, rbottom 16, parity opposite, 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, 36 }, conformers { { x { { -77434, 10, -4 }, { 28883, 10, -4 }, { 4359, 10, -4 }, { 45697, 10, -4 }, { 29, 10, -3 }, { 3775, 10, -3 }, { 23144, 10, -4 }, { 13712, 10, -4 }, { 27283, 10, -4 }, { 51271, 10, -4 }, { 36296, 10, -4 }, { 11443, 10, -4 }, { 3044, 10, -4 }, { -10544, 10, -4 }, { 5635, 10, -3 }, { -35367, 10, -4 }, { -21625, 10, -4 }, { -38035, 10, -4 }, { -4571, 10, -3 }, { -51041, 10, -4 }, { -58716, 10, -4 }, { -61383, 10, -4 }, { 60333, 10, -4 }, { 5788, 10, -3 }, { 51289, 10, -4 }, { 2202, 10, -3 }, { -13092, 10, -4 }, { 57008, 10, -4 }, { -20888, 10, -4 }, { -30431, 10, -4 }, { -4381, 10, -3 }, { -52992, 10, -4 }, { -66676, 10, -4 }, { 1363, 10, -3 }, { 64019, 10, -4 }, { 59983, 10, -4 } }, y { { 931, 10, -3 }, { -18417, 10, -4 }, { -22203, 10, -4 }, { 24747, 10, -4 }, { 18806, 10, -4 }, { 2909, 10, -4 }, { 21246, 10, -4 }, { -554, 10, -4 }, { -6414, 10, -4 }, { -2397, 10, -4 }, { 16781, 10, -4 }, { 13872, 10, -4 }, { -8641, 10, -4 }, { -3749, 10, -4 }, { -6494, 10, -4 }, { -6238, 10, -4 }, { -1132, 10, -3 }, { 7336, 10, -4 }, { -15002, 10, -4 }, { 12146, 10, -4 }, { -10193, 10, -4 }, { 338, 10, -3 }, { -18911, 10, -4 }, { 5313, 10, -4 }, { -10776, 10, -4 }, { 31222, 10, -4 }, { 6003, 10, -4 }, { 1139, 10, -4 }, { -21929, 10, -4 }, { 14529, 10, -4 }, { -25609, 10, -4 }, { 22735, 10, -4 }, { -17137, 10, -4 }, { -24922, 10, -4 }, { -21253, 10, -4 }, { -26903, 10, -4 } }, z { { -4107, 10, -4 }, { 6086, 10, -4 }, { 534, 10, -3 }, { 28, 10, -4 }, { -1499, 10, -4 }, { 2807, 10, -4 }, { -679, 10, -4 }, { 2306, 10, -4 }, { 3926, 10, -4 }, { 4241, 10, -4 }, { 675, 10, -4 }, { -125, 10, -4 }, { 3081, 10, -4 }, { 1626, 10, -4 }, { -9182, 10, -4 }, { 72, 10, -3 }, { 2298, 10, -4 }, { 2513, 10, -4 }, { -2567, 10, -4 }, { 1018, 10, -4 }, { -4061, 10, -4 }, { -2269, 10, -4 }, { -12175, 10, -4 }, { 8353, 10, -4 }, { 11307, 10, -4 }, { -2271, 10, -4 }, { -1801, 10, -4 }, { -16897, 10, -4 }, { 4579, 10, -4 }, { 5404, 10, -4 }, { -4015, 10, -4 }, { 2516, 10, -4 }, { -6627, 10, -4 }, { 5545, 10, -4 }, { -22101, 10, -4 }, { -4854, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342F1AD00000001" }, { 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 { 731336, 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 { 40596, 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 { "10411042 1 17976252444707442290", "10595046 47 18412258472079426819", "106641 1 11095872745382838614", "10693767 8 18200030638792054142", "11578080 2 13191493619163493788", "12107183 9 17834956374189626313", "12166972 35 18201440298323259209", "12236239 1 18131632313770748271", "12403259 415 17895183403443333893", "13533116 47 17989490740703695312", "13862211 1 18408884010664260394", "14251757 52 16153714231987942756", "14341114 176 18336831978576942329", "14528608 73 18410009965851601319", "14933364 13 18408042923012985219", "15183329 4 18412548686739480937", "15196674 1 18409728499712758161", "15788980 27 17489587878829550679", "17834072 8 18410014325148279438", "18335252 114 18342167865604768077", "18681886 176 18201712981174711234", "20028762 73 18273214171137783414", "20612939 158 18408609179500718532", "20645477 70 18413109481088883134", "21267235 1 18410862070816261347", "21279426 13 18410011018076579468", "21307412 95 18128278752178875350", "21521721 280 11891341945308446964", "21641784 216 17313675832512406492", "21709351 56 18410004460283699079", "220451 1 16877657972541761619", "221357 26 18411135814139845132", "22224240 67 9295279526117631847", "23402539 116 18201714081334828031", "23559900 14 18342451582459123969", "29717793 49 18060703887708855340", "3004659 81 18408603656114688776", "3103668 31 18044655304353479572", "335352 9 18409168810040408806", "3545911 37 18409165507315884163", "4073 2 17967817205999037843", "4214541 1 18410290333396506723", "4340502 62 15719387335059221474", "5104073 3 18334573573182678019", "59755656 215 18335421231680201927", "59755656 520 17385721409669962443", "6328613 192 18187091679917463812", "633830 44 18261667185900957526" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44176, 10, -2 }, { 1786, 10, -2 }, { 22, 10, -1 }, { 78, 10, -2 }, { 1455, 10, -2 }, { 49, 10, -2 }, { 1, 10, -1 }, { -7, 10, -2 }, { 431, 10, -2 }, { -197, 10, -2 }, { 8, 10, -2 }, { -52, 10, -2 }, { -21, 10, -2 }, { 51, 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 { 934566, 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 { 2464, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 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 { "34", "1 -0.18", "10 0.44", "11 0.69", "12 0.62", "13 0.08", "14 -0.15", "15 -0.29", "16 0.03", "17 -0.18", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.18", "23 -0.3", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "35 0.15", "36 0.15", "4 -0.57", "5 -0.57", "6 -0.42", "7 -0.49", "8 0.03", "9 0.62" } }, { 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 { 44, 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 { "8", "1 2 acceptor", "1 23 hydrophobe", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "6 16 18 19 20 21 22 rings", "6 6 7 8 9 11 12 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }