PC-Compounds ::= { { id { id cid 70454721 }, 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, n, n, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 25, 27, 26, 28, 12, 13, 14, 15, 16, 17, 8, 12, 18, 12, 19, 12, 37, 38, 19, 39, 17, 20, 17, 22, 22, 46, 47, 15, 29, 30, 16, 31, 32, 33, 34, 35, 36, 40, 41, 42, 43, 21, 23, 22, 24, 25, 44, 26, 45, 26, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 3, top 5, bottom 6, below 7, 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 { { -56638, 10, -4 }, { -65826, 10, -4 }, { 37939, 10, -4 }, { 10334, 10, -4 }, { 53245, 10, -4 }, { 60668, 10, -4 }, { 55758, 10, -4 }, { 63208, 10, -4 }, { -11673, 10, -4 }, { -6728, 10, -4 }, { -24035, 10, -4 }, { 52064, 10, -4 }, { 29517, 10, -4 }, { 3356, 10, -3 }, { 14834, 10, -4 }, { 19016, 10, -4 }, { -334, 10, -3 }, { 57086, 10, -4 }, { 66323, 10, -4 }, { -24826, 10, -4 }, { -29605, 10, -4 }, { -19965, 10, -4 }, { -34175, 10, -4 }, { -43379, 10, -4 }, { -47889, 10, -4 }, { -52499, 10, -4 }, { -61535, 10, -4 }, { -71437, 10, -4 }, { 32362, 10, -4 }, { 29964, 10, -4 }, { 34278, 10, -4 }, { 39545, 10, -4 }, { 9006, 10, -4 }, { 13469, 10, -4 }, { 18138, 10, -4 }, { 16193, 10, -4 }, { 54303, 10, -4 }, { 65757, 10, -4 }, { 66041, 10, -4 }, { 66999, 10, -4 }, { 49796, 10, -4 }, { 57317, 10, -4 }, { 73591, 10, -4 }, { -30745, 10, -4 }, { -47268, 10, -4 }, { -31945, 10, -4 }, { -1658, 10, -3 }, { -68427, 10, -4 }, { -66954, 10, -4 }, { -53294, 10, -4 }, { -82125, 10, -4 }, { -70199, 10, -4 }, { -66781, 10, -4 } }, y { { 21589, 10, -4 }, { -463, 10, -3 }, { 4624, 10, -4 }, { -1512, 10, -4 }, { 1588, 10, -4 }, { -2963, 10, -4 }, { 20036, 10, -4 }, { -8001, 10, -4 }, { 6184, 10, -4 }, { -17388, 10, -4 }, { -33315, 10, -4 }, { 5986, 10, -4 }, { 13342, 10, -4 }, { -9321, 10, -4 }, { 12441, 10, -4 }, { -10974, 10, -4 }, { -4396, 10, -4 }, { 11682, 10, -4 }, { -10194, 10, -4 }, { 3482, 10, -4 }, { -9724, 10, -4 }, { -1974, 10, -3 }, { 13779, 10, -4 }, { -1243, 10, -3 }, { 1117, 10, -3 }, { -1948, 10, -4 }, { 26788, 10, -4 }, { -6154, 10, -4 }, { 2389, 10, -3 }, { 10669, 10, -4 }, { -12963, 10, -4 }, { -16013, 10, -4 }, { 18468, 10, -4 }, { 16765, 10, -4 }, { -9274, 10, -4 }, { -21394, 10, -4 }, { 22234, 10, -4 }, { 21117, 10, -4 }, { -13565, 10, -4 }, { 15967, 10, -4 }, { 19839, 10, -4 }, { 7243, 10, -4 }, { -18204, 10, -4 }, { 24115, 10, -4 }, { -22576, 10, -4 }, { -35992, 10, -4 }, { -40129, 10, -4 }, { 3498, 10, -3 }, { 19068, 10, -4 }, { 30692, 10, -4 }, { -819, 10, -3 }, { 3028, 10, -4 }, { -14577, 10, -4 } }, z { { 1749, 10, -4 }, { 1779, 10, -4 }, { -6573, 10, -4 }, { -2548, 10, -4 }, { 11482, 10, -4 }, { -11281, 10, -4 }, { -5029, 10, -4 }, { 10866, 10, -4 }, { -1149, 10, -4 }, { -1888, 10, -4 }, { -1198, 10, -4 }, { -2776, 10, -4 }, { 1708, 10, -4 }, { -5198, 10, -4 }, { -2521, 10, -4 }, { -9668, 10, -4 }, { -1833, 10, -4 }, { 21274, 10, -4 }, { -2092, 10, -4 }, { -441, 10, -4 }, { -419, 10, -4 }, { -1168, 10, -4 }, { 296, 10, -4 }, { 325, 10, -4 }, { 1039, 10, -4 }, { 1053, 10, -4 }, { -10597, 10, -4 }, { 14808, 10, -4 }, { 837, 10, -4 }, { 12342, 10, -4 }, { 5133, 10, -4 }, { -11485, 10, -4 }, { 4555, 10, -4 }, { -12516, 10, -4 }, { -20476, 10, -4 }, { -775, 10, -3 }, { -14875, 10, -4 }, { -3381, 10, -4 }, { 18834, 10, -4 }, { 1936, 10, -3 }, { 21718, 10, -4 }, { 313, 10, -2 }, { -4061, 10, -4 }, { 306, 10, -4 }, { 261, 10, -4 }, { 4523, 10, -4 }, { -2042, 10, -4 }, { -8371, 10, -4 }, { -16151, 10, -4 }, { -16652, 10, -4 }, { 13716, 10, -4 }, { 20634, 10, -4 }, { 20024, 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 "04330DC100000001" }, { urn { label "Energy", name "MMFF94 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119 17489583433496571505", "3004659 81 18334862719219060860", "335352 9 18411703205073295383", "3383291 50 18335422404744779731", "34797466 226 17917443059297611316", "3545911 37 18343588438305363950", "4073 2 17969508285284652410", "4093350 32 16701751440361289919", "4214541 1 18411420626305813532", "5104073 3 18262807242499777059", "5385378 56 18267872683388526067", "559249 180 18407758123088230099", "59755656 215 18342179925709184182", "59755656 520 17385443250128468355", "7226269 152 18202003218243388921", "9981440 41 18409735054076198923", "9995097 60 18344148085719240998" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51966, 10, -2 }, { 201, 10, -1 }, { 232, 10, -2 }, { 109, 10, -2 }, { 409, 10, -2 }, { 21, 10, -2 }, { -44, 10, -2 }, { -466, 10, -2 }, { -389, 10, -2 }, { -256, 10, -2 }, { 33, 10, -2 }, { 1, 10, 0 }, { -22, 10, -2 }, { 132, 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 { 1122815, 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 { 2828, 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, 59, 45, 51, 68, 83, 74, 94, 25, 102, 37, 58, 65, 5, 84, 67, 40, 36, 62, 66, 14, 6, 93, 81, 29, 46, 98, 18, 79, 73, 54, 17, 64, 31, 52, 86, 101, 63, 23, 43, 53, 69, 21, 103, 70, 2, 32, 20, 76, 78, 99, 26, 30, 48, 19, 55, 96, 22, 92, 39, 41, 35, 85, 38, 33, 71, 15, 61, 82, 42, 4, 91, 97, 24, 75, 60, 16, 87, 27, 49, 100, 80, 95, 90, 57, 9, 34, 47, 89, 44, 10, 56, 8, 50, 13, 77, 11, 3, 88, 7, 12, 28, 72 } } } } }, 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 -0.36", "10 -0.62", "11 -0.9", "12 1.06", "13 0.27", "14 0.27", "15 0.37", "16 0.37", "17 0.72", "18 0.27", "19 0.44", "2 -0.36", "20 0.31", "22 0.41", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "27 0.28", "28 0.28", "3 -0.81", "37 0.36", "38 0.36", "39 0.4", "4 -0.84", "43 0.06", "44 0.15", "45 0.15", "46 0.4", "47 0.4", "5 -0.53", "6 -0.7", "7 -0.99", "8 -0.46", "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 { 58, 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 1 acceptor", "1 11 donor", "1 2 acceptor", "1 3 cation", "1 7 cation", "1 7 donor", "1 8 donor", "4 4 9 10 17 cation", "5 5 6 8 12 19 rings", "6 20 21 23 24 25 26 rings", "6 3 4 13 14 15 16 rings", "6 9 10 17 20 21 22 rings" } } }, count { heavy-atom 28, 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 6 } } }