PC-Compounds ::= { { id { id cid 69837336 }, 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, 49, 50, 51, 52, 53 }, element { cl, s, f, o, o, o, n, n, n, n, c, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 22, 24, 25, 25, 26, 26, 26, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 29, 5, 7, 17, 27, 11, 16, 19, 26, 14, 15, 21, 24, 23, 25, 46, 23, 24, 12, 13, 32, 14, 33, 34, 15, 35, 36, 37, 38, 39, 40, 18, 19, 41, 42, 43, 20, 44, 22, 21, 23, 22, 45, 47, 27, 28, 48, 49, 50, 29, 30, 51, 31, 31, 52, 53 }, order { single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 2, above 5, top 7, bottom 17, below -1, parity any, type tetrahedral } }, 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, 49, 50, 51, 52, 53 }, conformers { { x { { -50075, 10, -4 }, { 55922, 10, -4 }, { -32508, 10, -4 }, { 23058, 10, -4 }, { 68112, 10, -4 }, { 23705, 10, -4 }, { 46785, 10, -4 }, { -23043, 10, -4 }, { -25486, 10, -4 }, { -35836, 10, -4 }, { 27122, 10, -4 }, { 40967, 10, -4 }, { 27476, 10, -4 }, { 46503, 10, -4 }, { 33368, 10, -4 }, { 11667, 10, -4 }, { 60931, 10, -4 }, { -388, 10, -4 }, { 12014, 10, -4 }, { -12111, 10, -4 }, { -1189, 10, -3 }, { 311, 10, -4 }, { -24481, 10, -4 }, { -34408, 10, -4 }, { -33983, 10, -4 }, { 26871, 10, -4 }, { -37386, 10, -4 }, { -39027, 10, -4 }, { -45833, 10, -4 }, { -47475, 10, -4 }, { -50879, 10, -4 }, { 20282, 10, -4 }, { 40537, 10, -4 }, { 47806, 10, -4 }, { 33351, 10, -4 }, { 17377, 10, -4 }, { 40595, 10, -4 }, { 56657, 10, -4 }, { 33595, 10, -4 }, { 26633, 10, -4 }, { 68609, 10, -4 }, { 65172, 10, -4 }, { 52506, 10, -4 }, { -515, 10, -4 }, { 775, 10, -4 }, { -20607, 10, -4 }, { -43357, 10, -4 }, { 36483, 10, -4 }, { 19251, 10, -4 }, { 27746, 10, -4 }, { -36415, 10, -4 }, { -51377, 10, -4 }, { -57467, 10, -4 } }, y { { 44843, 10, -4 }, { 33273, 10, -4 }, { 21865, 10, -4 }, { -12799, 10, -4 }, { 29467, 10, -4 }, { -3963, 10, -3 }, { 20017, 10, -4 }, { -38741, 10, -4 }, { 116, 10, -3 }, { -18562, 10, -4 }, { -1523, 10, -4 }, { -4161, 10, -4 }, { 109, 10, -2 }, { 8187, 10, -4 }, { 22849, 10, -4 }, { -19241, 10, -4 }, { 37254, 10, -4 }, { -12308, 10, -4 }, { -32641, 10, -4 }, { -18853, 10, -4 }, { -32384, 10, -4 }, { -39079, 10, -4 }, { -12503, 10, -4 }, { -31487, 10, -4 }, { 11492, 10, -4 }, { -46325, 10, -4 }, { 21818, 10, -4 }, { 1141, 10, -3 }, { 32065, 10, -4 }, { 21656, 10, -4 }, { 31984, 10, -4 }, { 301, 10, -4 }, { -12614, 10, -4 }, { -7275, 10, -4 }, { 8869, 10, -4 }, { 1331, 10, -3 }, { 10324, 10, -4 }, { 5744, 10, -4 }, { 31268, 10, -4 }, { 25796, 10, -4 }, { 45025, 10, -4 }, { 28463, 10, -4 }, { 41148, 10, -4 }, { -1858, 10, -4 }, { -49576, 10, -4 }, { 3326, 10, -4 }, { -36665, 10, -4 }, { -51381, 10, -4 }, { -53825, 10, -4 }, { -39152, 10, -4 }, { 356, 10, -3 }, { 21612, 10, -4 }, { 39904, 10, -4 } }, z { { 14307, 10, -4 }, { -7559, 10, -4 }, { 20344, 10, -4 }, { 9078, 10, -4 }, { -15261, 10, -4 }, { 1675, 10, -4 }, { -262, 10, -3 }, { -7349, 10, -4 }, { 3364, 10, -4 }, { -4218, 10, -4 }, { 1433, 10, -4 }, { -4331, 10, -4 }, { 10242, 10, -4 }, { -11413, 10, -4 }, { 2776, 10, -4 }, { 5006, 10, -4 }, { 9358, 10, -4 }, { 4563, 10, -4 }, { 1312, 10, -4 }, { 402, 10, -4 }, { -3353, 10, -4 }, { -2816, 10, -4 }, { -266, 10, -4 }, { -7564, 10, -4 }, { -895, 10, -4 }, { 13864, 10, -4 }, { 7842, 10, -4 }, { -139, 10, -2 }, { 3575, 10, -4 }, { -18166, 10, -4 }, { -9429, 10, -4 }, { -6982, 10, -4 }, { -11308, 10, -4 }, { 3679, 10, -4 }, { 19296, 10, -4 }, { 13758, 10, -4 }, { -20415, 10, -4 }, { -14767, 10, -4 }, { 9781, 10, -4 }, { -5383, 10, -4 }, { 8861, 10, -4 }, { 14287, 10, -4 }, { 15106, 10, -4 }, { 7517, 10, -4 }, { -5679, 10, -4 }, { 12014, 10, -4 }, { -10793, 10, -4 }, { 12598, 10, -4 }, { 16211, 10, -4 }, { 22085, 10, -4 }, { -20946, 10, -4 }, { -28302, 10, -4 }, { -12898, 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 "0429A21800000001" }, { 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 { 1056156, 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 { 45848, 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 { "10483366 6 17981059513923234574", "10670039 82 18193837270011502084", "10937287 8 18410572881360693322", "11059048 146 18341896251493180049", "11059845 2 18122594341655964672", "11135609 187 18337095805887390861", "11408170 253 17831307464475989396", "11479125 193 18339090272266064513", "12107183 9 18262782009725162130", "12788726 201 18121488322118934883", "13583140 156 17535755097081837571", "13944108 23 17978797800829391372", "14251764 75 18339930311913046169", "14848178 96 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17908123405403587409", "9981440 41 18189331432585397362" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59888, 10, -2 }, { 14, 10, 0 }, { 766, 10, -2 }, { 136, 10, -2 }, { 833, 10, -2 }, { 272, 10, -2 }, { -2, 10, -2 }, { -2297, 10, -2 }, { 266, 10, -2 }, { 75, 10, -2 }, { -104, 10, -2 }, { -55, 10, -2 }, { -97, 10, -2 }, { -273, 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 { 1269427, 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 { 3404, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 18, 30, 56, 69, 12, 41, 52, 50, 19, 74, 38, 55, 39, 67, 75, 81, 15, 7, 61, 79, 66, 11, 58, 47, 54, 8, 73, 63, 34, 25, 31, 9, 53, 80, 78, 64, 16, 33, 28, 57, 5, 24, 10, 51, 40, 72, 42, 4, 48, 44, 62, 59, 29, 27, 23, 6, 32, 60, 70, 20, 46, 49, 13, 21, 68, 14, 3, 45, 17, 77, 26, 71, 35, 2, 37, 43, 65, 76, 22, 36 } } } } }, 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 { "35", "1 -0.18", "10 -0.62", "11 0.28", "14 0.27", "15 0.27", "16 0.08", "17 0.19", "18 -0.15", "19 0.08", "2 0.37", "21 0.31", "22 -0.15", "23 0.41", "24 0.47", "25 0.1", "26 0.28", "27 0.19", "28 -0.15", "29 0.18", "3 -0.19", "30 -0.15", "31 -0.15", "4 -0.36", "44 0.15", "45 0.15", "46 0.4", "47 0.15", "5 -0.5", "51 0.15", "52 0.15", "53 0.15", "6 -0.36", "7 -0.6", "8 -0.62", "9 -0.6" } }, { 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 { "9", "1 4 acceptor", "1 6 acceptor", "1 9 donor", "3 8 10 24 cation", "3 9 10 23 cation", "6 16 18 19 20 21 22 rings", "6 25 27 28 29 30 31 rings", "6 7 11 12 13 14 15 rings", "6 8 10 20 21 23 24 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }