PC-Compounds ::= { { id { id cid 60579211 }, 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 }, element { f, o, o, o, n, n, n, n, n, 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 }, charge { { aid 3, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 20, 24, 9, 9, 10, 11, 14, 12, 13, 15, 16, 19, 40, 16, 24, 17, 12, 29, 30, 13, 31, 32, 33, 34, 35, 36, 16, 37, 38, 17, 18, 20, 21, 39, 22, 25, 23, 23, 41, 24, 26, 42, 27, 43, 28, 44, 28, 45, 46 }, order { single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 69265, 10, -4 }, { -51411, 10, -4 }, { 46719, 10, -4 }, { 43537, 10, -4 }, { -4425, 10, -4 }, { 21712, 10, -4 }, { -31791, 10, -4 }, { -33552, 10, -4 }, { 45314, 10, -4 }, { 372, 10, -4 }, { 6787, 10, -4 }, { 10877, 10, -4 }, { 17495, 10, -4 }, { -14835, 10, -4 }, { 34144, 10, -4 }, { -27582, 10, -4 }, { 4575, 10, -3 }, { 3481, 10, -3 }, { -4349, 10, -3 }, { 58021, 10, -4 }, { 47082, 10, -4 }, { -50581, 10, -4 }, { 58689, 10, -4 }, { -45242, 10, -4 }, { -48284, 10, -4 }, { -62335, 10, -4 }, { -60023, 10, -4 }, { -67024, 10, -4 }, { 469, 10, -3 }, { -7866, 10, -4 }, { 3257, 10, -4 }, { 11246, 10, -4 }, { 14845, 10, -4 }, { 6212, 10, -4 }, { 1359, 10, -3 }, { 25995, 10, -4 }, { -12517, 10, -4 }, { -16595, 10, -4 }, { 25887, 10, -4 }, { -26653, 10, -4 }, { 47606, 10, -4 }, { 68244, 10, -4 }, { -42936, 10, -4 }, { -67929, 10, -4 }, { -63717, 10, -4 }, { -76153, 10, -4 } }, y { { -1189, 10, -4 }, { -18182, 10, -4 }, { -1846, 10, -3 }, { -21571, 10, -4 }, { -7682, 10, -4 }, { 1914, 10, -4 }, { -3, 10, -3 }, { -18044, 10, -4 }, { -14037, 10, -4 }, { -7847, 10, -4 }, { -10013, 10, -4 }, { 3042, 10, -4 }, { 81, 10, -3 }, { -17766, 10, -4 }, { 7748, 10, -4 }, { -11768, 10, -4 }, { 32, 10, -4 }, { 21524, 10, -4 }, { 6019, 10, -4 }, { 6094, 10, -4 }, { 27584, 10, -4 }, { -83, 10, -4 }, { 19871, 10, -4 }, { -12794, 10, -4 }, { 17944, 10, -4 }, { 5644, 10, -4 }, { 23687, 10, -4 }, { 17551, 10, -4 }, { -17637, 10, -4 }, { -606, 10, -3 }, { -9824, 10, -4 }, { -19895, 10, -4 }, { 198, 10, -3 }, { 12948, 10, -4 }, { 10493, 10, -4 }, { -1705, 10, -4 }, { -2735, 10, -3 }, { -19664, 10, -4 }, { 27712, 10, -4 }, { 4406, 10, -4 }, { 38313, 10, -4 }, { 2459, 10, -3 }, { 22838, 10, -4 }, { 1026, 10, -4 }, { 32959, 10, -4 }, { 22063, 10, -4 } }, z { { -4909, 10, -4 }, { -19475, 10, -4 }, { 12131, 10, -4 }, { -9366, 10, -4 }, { 806, 10, -3 }, { 1679, 10, -4 }, { 10398, 10, -4 }, { -511, 10, -3 }, { 49, 10, -3 }, { -5812, 10, -4 }, { 17248, 10, -4 }, { -8133, 10, -4 }, { 157, 10, -2 }, { 10009, 10, -4 }, { -1008, 10, -4 }, { 4603, 10, -4 }, { -161, 10, -3 }, { -3092, 10, -4 }, { 5761, 10, -4 }, { -4297, 10, -4 }, { -5778, 10, -4 }, { -4676, 10, -4 }, { -638, 10, -3 }, { -10338, 10, -4 }, { 1124, 10, -3 }, { -9608, 10, -4 }, { 6333, 10, -4 }, { -406, 10, -3 }, { -8304, 10, -4 }, { -1282, 10, -3 }, { 27631, 10, -4 }, { 1548, 10, -3 }, { -18306, 10, -4 }, { -7401, 10, -4 }, { 19089, 10, -4 }, { 22154, 10, -4 }, { 5223, 10, -4 }, { 20675, 10, -4 }, { -2597, 10, -4 }, { 17917, 10, -4 }, { -7386, 10, -4 }, { -8467, 10, -4 }, { 1934, 10, -3 }, { -17691, 10, -4 }, { 10619, 10, -4 }, { -784, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039C5D8B00000001" }, { 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 { 100332, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6104, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 14201400499340775919", "10595046 47 18341611580860107495", "10670039 82 18342173341709312401", "10675989 125 18261110743170883442", "10906281 52 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"3004659 81 18343865494351583802", "312425 54 9150904892263530647", "4073 2 18041004002699766826", "4098825 35 18342462556216888819", "4169191 19 17751083724595280196", "4938544 92 10665492029819389207", "497634 4 18261664978810007439", "50009960 94 14690353200587566476", "5104073 3 17458622354115041682", "57724786 102 17240778331618170861", "59755656 520 17822010921911092715", "6328613 192 18408889550718514768", "633830 44 18260264165839949091", "7970288 3 10447634804576985845" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52644, 10, -2 }, { 1903, 10, -2 }, { 254, 10, -2 }, { 133, 10, -2 }, { 171, 10, -2 }, { 72, 10, -2 }, { -13, 10, -2 }, { 825, 10, -2 }, { 453, 10, -2 }, { -33, 10, -2 }, { 12, 10, -2 }, { 93, 10, -2 }, { -41, 10, -2 }, { -187, 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 { 1149901, 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 { 286, 10, 0 } } } } }, 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, 49, 39, 66, 56, 72, 41, 54, 70, 63, 78, 29, 71, 61, 60, 88, 68, 64, 33, 82, 21, 75, 83, 18, 40, 14, 74, 46, 86, 23, 85, 65, 84, 28, 62, 57, 34, 12, 73, 50, 16, 52, 27, 22, 43, 77, 9, 67, 47, 38, 59, 87, 45, 79, 36, 58, 53, 51, 13, 32, 81, 20, 5, 42, 69, 2, 76, 55, 15, 31, 17, 30, 10, 8, 80, 35, 44, 48, 26, 11, 25, 19, 24, 6, 7, 3, 37, 4 } } } } }, 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 { "36", "1 -0.19", "10 0.27", "11 0.27", "12 0.37", "13 0.37", "14 0.33", "15 0.1", "16 0.44", "17 0.13", "18 -0.15", "19 0.1", "2 -0.57", "20 0.19", "21 -0.15", "22 0.09", "23 -0.15", "24 0.69", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.52", "39 0.15", "4 -0.52", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.81", "6 -0.84", "7 -0.55", "8 -0.66", "9 0.91" } }, { 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 { 52, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 7 donor", "1 8 donor", "6 15 17 18 20 21 23 rings", "6 19 22 25 26 27 28 rings", "6 5 6 10 11 12 13 rings", "6 7 8 16 19 22 24 rings" } } }, count { heavy-atom 28, 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 10 } } }