PC-Compounds ::= { { id { id cid 24817149 }, 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, 54, 55, 56, 57, 58 }, element { f, o, o, n, n, n, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 26, 24, 25, 15, 11, 12, 15, 13, 14, 18, 19, 20, 21, 9, 22, 23, 10, 23, 10, 13, 31, 32, 14, 33, 34, 35, 36, 37, 38, 16, 17, 39, 40, 22, 41, 42, 26, 27, 24, 43, 44, 25, 45, 46, 23, 47, 48, 49, 50, 51, 52, 53, 54, 28, 29, 55, 30, 56, 30, 57, 58 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, 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, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -61101, 10, -4 }, { 37985, 10, -4 }, { 3478, 10, -4 }, { -14438, 10, -4 }, { -42698, 10, -4 }, { 46322, 10, -4 }, { 45714, 10, -4 }, { 66685, 10, -4 }, { 4912, 10, -3 }, { 61959, 10, -4 }, { -23849, 10, -4 }, { -19874, 10, -4 }, { -37931, 10, -4 }, { -32737, 10, -4 }, { -1113, 10, -4 }, { 7945, 10, -4 }, { 22074, 10, -4 }, { -56333, 10, -4 }, { 51353, 10, -4 }, { 42933, 10, -4 }, { 56131, 10, -4 }, { 31686, 10, -4 }, { 5647, 10, -3 }, { 40998, 10, -4 }, { 32784, 10, -4 }, { -65399, 10, -4 }, { -60917, 10, -4 }, { -79049, 10, -4 }, { -74567, 10, -4 }, { -83633, 10, -4 }, { -20345, 10, -4 }, { -23834, 10, -4 }, { -12484, 10, -4 }, { -21785, 10, -4 }, { -44481, 10, -4 }, { -37792, 10, -4 }, { -36468, 10, -4 }, { -30576, 10, -4 }, { 8181, 10, -4 }, { 4029, 10, -4 }, { 25898, 10, -4 }, { 21992, 10, -4 }, { 60716, 10, -4 }, { 53346, 10, -4 }, { 38585, 10, -4 }, { 51954, 10, -4 }, { 53703, 10, -4 }, { 66161, 10, -4 }, { 32192, 10, -4 }, { 28849, 10, -4 }, { 44968, 10, -4 }, { 31763, 10, -4 }, { 23272, 10, -4 }, { 30704, 10, -4 }, { -54138, 10, -4 }, { -86106, 10, -4 }, { -78144, 10, -4 }, { -94263, 10, -4 } }, y { { -18681, 10, -4 }, { 371, 10, -2 }, { -8271, 10, -4 }, { -4002, 10, -4 }, { 199, 10, -4 }, { 13233, 10, -4 }, { -17147, 10, -4 }, { -15525, 10, -4 }, { -29243, 10, -4 }, { -28193, 10, -4 }, { -2128, 10, -4 }, { -2574, 10, -4 }, { -6752, 10, -4 }, { 5679, 10, -4 }, { -7066, 10, -4 }, { -8889, 10, -4 }, { -12169, 10, -4 }, { 1851, 10, -4 }, { 16857, 10, -4 }, { 25362, 10, -4 }, { 517, 10, -3 }, { -14309, 10, -4 }, { -8861, 10, -4 }, { 25359, 10, -4 }, { 33672, 10, -4 }, { -7776, 10, -4 }, { 13157, 10, -4 }, { -6098, 10, -4 }, { 14836, 10, -4 }, { 5208, 10, -4 }, { -7468, 10, -4 }, { 8577, 10, -4 }, { 1999, 10, -4 }, { -12726, 10, -4 }, { -4756, 10, -4 }, { -1756, 10, -3 }, { 5608, 10, -4 }, { 16073, 10, -4 }, { 406, 10, -4 }, { -16944, 10, -4 }, { -415, 10, -3 }, { -21223, 10, -4 }, { 22526, 10, -4 }, { 7904, 10, -4 }, { 22719, 10, -4 }, { 31349, 10, -4 }, { 5036, 10, -4 }, { 9592, 10, -4 }, { -5627, 10, -4 }, { -23054, 10, -4 }, { 28563, 10, -4 }, { 19751, 10, -4 }, { 28342, 10, -4 }, { 42997, 10, -4 }, { 20917, 10, -4 }, { -13594, 10, -4 }, { 23656, 10, -4 }, { 6519, 10, -4 } }, z { { 8798, 10, -4 }, { 9515, 10, -4 }, { 18994, 10, -4 }, { 4823, 10, -4 }, { 168, 10, -4 }, { -3563, 10, -4 }, { -6777, 10, -4 }, { -1499, 10, -4 }, { -2118, 10, -4 }, { 1091, 10, -4 }, { 15835, 10, -4 }, { -8702, 10, -4 }, { 12158, 10, -4 }, { -9072, 10, -4 }, { 7611, 10, -4 }, { -432, 10, -3 }, { 217, 10, -4 }, { -2144, 10, -4 }, { 9759, 10, -4 }, { -11136, 10, -4 }, { -10798, 10, -4 }, { -11525, 10, -4 }, { -6365, 10, -4 }, { 17065, 10, -4 }, { -3337, 10, -4 }, { 2293, 10, -4 }, { -8906, 10, -4 }, { -36, 10, -4 }, { -11234, 10, -4 }, { -6798, 10, -4 }, { 24733, 10, -4 }, { 18233, 10, -4 }, { -15328, 10, -4 }, { -12392, 10, -4 }, { 20726, 10, -4 }, { 10302, 10, -4 }, { -19386, 10, -4 }, { -6311, 10, -4 }, { -10103, 10, -4 }, { -10623, 10, -4 }, { 6653, 10, -4 }, { 6429, 10, -4 }, { 89, 10, -2 }, { 15755, 10, -4 }, { -20844, 10, -4 }, { -12949, 10, -4 }, { -21514, 10, -4 }, { -10142, 10, -4 }, { -18147, 10, -4 }, { -1749, 10, -3 }, { 2675, 10, -3 }, { 18958, 10, -4 }, { -2133, 10, -4 }, { -868, 10, -3 }, { -12354, 10, -4 }, { 342, 10, -3 }, { -16466, 10, -4 }, { -8601, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017AADFD00000002" }, { 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 { 687264, 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 { 45675, 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 { "10162869 55 18201428199110223038", "10638233 991 17560804346736169265", "10763959 59 18187369852201616644", "11828532 37 17676780850076013386", "11991303 11 17774998038148680679", "12107698 1 18341612564355013485", "13533116 47 18342178890638071572", "13617811 41 15123513614246438921", "13878862 14 18410844478487903116", "14556957 393 17489597740586770049", "15183329 4 16773800324606376705", "15419008 47 18040432161948018812", "18335252 114 18411411787289732764", "20157964 124 18342740736832039268", "20554085 129 17022617576772841449", "21033648 29 17895472630872995020", "21344244 78 18194386807442234178", "23424782 7 18336267950782402363", "23522609 53 15984285018271796307", "23559900 14 17531254966885526326", "249057 25 17775014461681055217", "249057 3 18272652346798129134", "3044373 193 18409735087902394676", "397830 11 18263086672882338763", "4066623 53 18201716228355318240", "4073 2 17822300131512168427", "44317340 157 18413105091162717375", "44555599 121 18200323121780013265", "4625314 4 18410853257891601319", "4760202 170 18339348705265523045", "59682541 52 18343864411423622296" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56351, 10, -2 }, { 2426, 10, -2 }, { 312, 10, -2 }, { 137, 10, -2 }, { 2948, 10, -2 }, { 183, 10, -2 }, { -39, 10, -2 }, { -4, 10, -2 }, { 463, 10, -2 }, { -776, 10, -2 }, { -22, 10, -2 }, { -25, 10, -2 }, { 35, 10, -2 }, { 244, 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 { 1180229, 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 { 3189, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 117, 15, 142, 36, 63, 125, 138, 75, 31, 130, 88, 93, 119, 137, 102, 154, 90, 157, 114, 141, 94, 62, 71, 91, 57, 44, 148, 87, 11, 156, 43, 58, 41, 147, 146, 122, 79, 25, 9, 61, 100, 40, 69, 42, 151, 21, 96, 153, 8, 97, 78, 149, 139, 99, 133, 46, 143, 24, 103, 126, 101, 76, 38, 83, 135, 134, 27, 131, 106, 16, 5, 81, 51, 104, 77, 39, 112, 132, 136, 28, 150, 86, 4, 124, 128, 53, 52, 89, 152, 12, 55, 70, 111, 109, 68, 37, 72, 107, 60, 1, 65, 140, 105, 120, 48, 108, 19, 95, 85, 20, 118, 3, 64, 129, 34, 22, 82, 18, 47, 145, 116, 123, 115, 29, 80, 73, 121, 10, 59, 35, 155, 50, 7, 30, 56, 110, 14, 23, 113, 17, 74, 6, 13, 92, 26, 54, 66, 127, 67, 144, 32, 84, 98, 45, 49, 33 } } } } }, 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 { "32", "1 -0.19", "11 0.3", "12 0.3", "13 0.37", "14 0.37", "15 0.57", "16 0.06", "18 0.1", "19 0.27", "2 -0.56", "20 0.27", "21 0.45", "22 0.26", "23 0.01", "24 0.28", "25 0.28", "26 0.19", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.66", "5 -0.84", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.81", "7 0.31", "8 -0.34", "9 -0.42" } }, { 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 { 104, 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 2 acceptor", "1 3 acceptor", "1 5 cation", "1 6 cation", "3 7 8 23 cation", "5 7 8 9 10 23 rings", "6 18 26 27 28 29 30 rings", "6 2 6 19 20 24 25 rings", "6 4 5 11 12 13 14 rings" } } }, count { heavy-atom 30, 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 1 } } }