PC-Compounds ::= { { id { id cid 59213128 }, 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 { o, o, o, n, n, n, c, c, c, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 9, 10, 10, 11, 12, 12, 13, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 13, 23, 14, 24, 20, 25, 8, 16, 17, 8, 11, 9, 11, 8, 9, 10, 12, 13, 31, 15, 14, 32, 14, 18, 19, 33, 34, 35, 36, 37, 38, 21, 39, 22, 40, 21, 22, 41, 42, 43, 44, 45, 46, 47, 48, 26, 27, 28, 49, 29, 50, 30, 51, 30, 52, 53 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -6611, 10, -3 }, { -58433, 10, -4 }, { 50177, 10, -4 }, { -22723, 10, -4 }, { -6352, 10, -4 }, { -1264, 10, -3 }, { -2964, 10, -3 }, { -19438, 10, -4 }, { -25622, 10, -4 }, { -43243, 10, -4 }, { -3712, 10, -4 }, { -35549, 10, -4 }, { -52952, 10, -4 }, { -49098, 10, -4 }, { 10169, 10, -4 }, { -23698, 10, -4 }, { -25044, 10, -4 }, { 19316, 10, -4 }, { 14469, 10, -4 }, { 3706, 10, -3 }, { 3276, 10, -3 }, { 27914, 10, -4 }, { -69184, 10, -4 }, { -63534, 10, -4 }, { 59646, 10, -4 }, { 58029, 10, -4 }, { 70801, 10, -4 }, { 67569, 10, -4 }, { 8034, 10, -3 }, { 78723, 10, -4 }, { -45842, 10, -4 }, { -32715, 10, -4 }, { -14644, 10, -4 }, { -32283, 10, -4 }, { -24867, 10, -4 }, { -31112, 10, -4 }, { -15511, 10, -4 }, { -30336, 10, -4 }, { 16253, 10, -4 }, { 761, 10, -3 }, { 39617, 10, -4 }, { 31213, 10, -4 }, { -80086, 10, -4 }, { -65151, 10, -4 }, { -66082, 10, -4 }, { -70903, 10, -4 }, { -68458, 10, -4 }, { -55489, 10, -4 }, { 49551, 10, -4 }, { 72108, 10, -4 }, { 66338, 10, -4 }, { 89027, 10, -4 }, { 86156, 10, -4 } }, y { { -2378, 10, -4 }, { 24282, 10, -4 }, { 16361, 10, -4 }, { -2845, 10, -3 }, { -11557, 10, -4 }, { 11624, 10, -4 }, { -5289, 10, -4 }, { -14688, 10, -4 }, { 8148, 10, -4 }, { -8806, 10, -4 }, { 1585, 10, -4 }, { 17845, 10, -4 }, { 1088, 10, -4 }, { 14427, 10, -4 }, { 5382, 10, -4 }, { -36401, 10, -4 }, { -3464, 10, -3 }, { -2407, 10, -4 }, { 16858, 10, -4 }, { 12754, 10, -4 }, { 128, 10, -3 }, { 20544, 10, -4 }, { -16287, 10, -4 }, { 29863, 10, -4 }, { 6454, 10, -4 }, { -2759, 10, -4 }, { 569, 10, -3 }, { -12736, 10, -4 }, { -4288, 10, -4 }, { -135, 10, -2 }, { -19303, 10, -4 }, { 28342, 10, -4 }, { -35322, 10, -4 }, { -33293, 10, -4 }, { -47059, 10, -4 }, { -28217, 10, -4 }, { -36554, 10, -4 }, { -44178, 10, -4 }, { -11321, 10, -4 }, { 23086, 10, -4 }, { -4833, 10, -4 }, { 2948, 10, -3 }, { -17201, 10, -4 }, { -2183, 10, -3 }, { -2055, 10, -3 }, { 37512, 10, -4 }, { 22164, 10, -4 }, { 3456, 10, -3 }, { -2261, 10, -4 }, { 12838, 10, -4 }, { -19879, 10, -4 }, { -4884, 10, -4 }, { -21261, 10, -4 } }, z { { 2326, 10, -4 }, { 384, 10, -3 }, { -2246, 10, -4 }, { -1697, 10, -4 }, { -1344, 10, -4 }, { 605, 10, -4 }, { 276, 10, -4 }, { -901, 10, -4 }, { 1019, 10, -4 }, { 719, 10, -4 }, { -553, 10, -4 }, { 2204, 10, -4 }, { 1907, 10, -4 }, { 265, 10, -3 }, { -974, 10, -4 }, { 10342, 10, -4 }, { -14556, 10, -4 }, { -8061, 10, -4 }, { 569, 10, -3 }, { -1825, 10, -4 }, { -8487, 10, -4 }, { 5265, 10, -4 }, { 1504, 10, -4 }, { -8253, 10, -4 }, { -251, 10, -4 }, { 10097, 10, -4 }, { -8589, 10, -4 }, { 12108, 10, -4 }, { -6581, 10, -4 }, { 377, 10, -3 }, { 83, 10, -4 }, { 2811, 10, -4 }, { 16415, 10, -4 }, { 16385, 10, -4 }, { 8111, 10, -4 }, { -21032, 10, -4 }, { -19592, 10, -4 }, { -13578, 10, -4 }, { -13483, 10, -4 }, { 11382, 10, -4 }, { -14296, 10, -4 }, { 10492, 10, -4 }, { 1998, 10, -4 }, { 10048, 10, -4 }, { -8098, 10, -4 }, { -5655, 10, -4 }, { -14277, 10, -4 }, { -14, 10, -1 }, { 16877, 10, -4 }, { -16667, 10, -4 }, { 20196, 10, -4 }, { -13073, 10, -4 }, { 5342, 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 "0387854800000001" }, { 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 { 1449018, 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 { 45849, 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 { "100830 39 18410012113736591709", "10119406 146 18408608075947928699", "10299344 5 18114183025894428440", "10319926 262 18341886433334656810", "10411042 1 17978794842393476831", "10674148 151 18187081750928657984", "11456790 92 17988375840297678593", "11524674 6 17560799939714718974", "11578080 2 16341162419461777355", "11646440 116 16917352541348764928", "11719270 70 18060139813207505190", "11796584 16 18412267251229989198", "12107183 9 18336262358544877592", "12166972 35 18334016120535148612", "12236239 1 18040435490526339440", "12498461 61 18343575244931410142", "12592606 108 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10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3157, 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, 7, 9, 5, 8, 10, 6, 2, 3, 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 { "39", "1 -0.36", "10 -0.15", "11 0.62", "12 -0.15", "13 0.08", "14 0.08", "16 0.37", "17 0.37", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 0.28", "24 0.28", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.17", "30 -0.15", "31 0.15", "32 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.62", "8 0.41", "9 0.31" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "3 4 5 8 cation", "3 5 6 11 cation", "6 15 18 19 20 21 22 rings", "6 25 26 27 28 29 30 rings", "6 5 6 7 8 9 11 rings", "6 7 9 10 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 } } }