PC-Compounds ::= { { id { id cid 17150 }, 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, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 25 }, aid2 { 9, 50, 12, 51, 24, 25, 6, 9, 10, 16, 7, 11, 26, 8, 15, 27, 12, 13, 28, 14, 19, 12, 29, 30, 14, 31, 32, 33, 18, 20, 21, 34, 35, 17, 36, 37, 38, 39, 40, 18, 41, 42, 22, 43, 44, 45, 46, 47, 48, 23, 49, 24, 52, 24, 25, 53 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 9, bottom 10, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 11, bottom 7, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 15, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 13, bottom 12, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 14, bottom 5, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 8, bottom 10, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 8, top 18, bottom 20, below 21, parity clockwise, 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 { { -53049, 10, -4 }, { 1932, 10, -4 }, { 5078, 10, -3 }, { 55958, 10, -4 }, { -29546, 10, -4 }, { -22846, 10, -4 }, { -9534, 10, -4 }, { 512, 10, -4 }, { -43079, 10, -4 }, { -20111, 10, -4 }, { -33987, 10, -4 }, { -606, 10, -3 }, { 14472, 10, -4 }, { -469, 10, -2 }, { -3596, 10, -4 }, { -32325, 10, -4 }, { 9785, 10, -4 }, { 19274, 10, -4 }, { -42547, 10, -4 }, { 13292, 10, -4 }, { 24809, 10, -4 }, { 30924, 10, -4 }, { 36453, 10, -4 }, { 40259, 10, -4 }, { 4513, 10, -3 }, { -20525, 10, -4 }, { -11406, 10, -4 }, { 2625, 10, -4 }, { -18873, 10, -4 }, { -24399, 10, -4 }, { -32531, 10, -4 }, { -34519, 10, -4 }, { -6551, 10, -4 }, { -5441, 10, -3 }, { -51219, 10, -4 }, { -10476, 10, -4 }, { -2317, 10, -4 }, { -39271, 10, -4 }, { -3675, 10, -3 }, { -23285, 10, -4 }, { 8374, 10, -4 }, { 13823, 10, -4 }, { -40256, 10, -4 }, { -52369, 10, -4 }, { -35249, 10, -4 }, { 5796, 10, -4 }, { 10595, 10, -4 }, { 22828, 10, -4 }, { 22593, 10, -4 }, { -50062, 10, -4 }, { -21, 10, -2 }, { 33874, 10, -4 }, { 4139, 10, -3 } }, y { { 12411, 10, -4 }, { 25587, 10, -4 }, { -7597, 10, -4 }, { 18712, 10, -4 }, { 5068, 10, -4 }, { -744, 10, -3 }, { -10911, 10, -4 }, { 1095, 10, -4 }, { 5132, 10, -4 }, { 16885, 10, -4 }, { -17874, 10, -4 }, { 14625, 10, -4 }, { -2281, 10, -4 }, { -9883, 10, -4 }, { -23844, 10, -4 }, { 3956, 10, -4 }, { -27282, 10, -4 }, { -15629, 10, -4 }, { 11102, 10, -4 }, { -358, 10, -3 }, { 8683, 10, -4 }, { -17194, 10, -4 }, { 7207, 10, -4 }, { -5939, 10, -4 }, { 18991, 10, -4 }, { -5544, 10, -4 }, { -12769, 10, -4 }, { 2155, 10, -4 }, { 18752, 10, -4 }, { 26151, 10, -4 }, { -25522, 10, -4 }, { -23, 10, -1 }, { 15236, 10, -4 }, { -12423, 10, -4 }, { -12592, 10, -4 }, { -32229, 10, -4 }, { -22812, 10, -4 }, { -4159, 10, -4 }, { 13238, 10, -4 }, { 2204, 10, -4 }, { -29916, 10, -4 }, { -36253, 10, -4 }, { 21811, 10, -4 }, { 10317, 10, -4 }, { 6138, 10, -4 }, { -10905, 10, -4 }, { 5951, 10, -4 }, { -6732, 10, -4 }, { 18344, 10, -4 }, { 21641, 10, -4 }, { 33756, 10, -4 }, { -26758, 10, -4 }, { 28271, 10, -4 } }, z { { -145, 10, -3 }, { -1148, 10, -4 }, { 12294, 10, -4 }, { 7336, 10, -4 }, { -2086, 10, -4 }, { 3932, 10, -4 }, { -2836, 10, -4 }, { -133, 10, -3 }, { 569, 10, -3 }, { 356, 10, -4 }, { 3747, 10, -4 }, { -5624, 10, -4 }, { -8137, 10, -4 }, { 6244, 10, -4 }, { 2975, 10, -4 }, { -17353, 10, -4 }, { -345, 10, -3 }, { -2295, 10, -4 }, { 19813, 10, -4 }, { -23509, 10, -4 }, { -5825, 10, -4 }, { 4177, 10, -4 }, { 63, 10, -3 }, { 6207, 10, -4 }, { 1642, 10, -4 }, { 14523, 10, -4 }, { -13462, 10, -4 }, { 9445, 10, -4 }, { 111, 10, -2 }, { -3676, 10, -4 }, { 11446, 10, -4 }, { -5925, 10, -4 }, { -16534, 10, -4 }, { -1331, 10, -4 }, { 15947, 10, -4 }, { 1384, 10, -4 }, { 13831, 10, -4 }, { -19749, 10, -4 }, { -21157, 10, -4 }, { -23239, 10, -4 }, { -13993, 10, -4 }, { 1402, 10, -4 }, { 19497, 10, -4 }, { 24629, 10, -4 }, { 26265, 10, -4 }, { -26628, 10, -4 }, { -28202, 10, -4 }, { -27946, 10, -4 }, { -10308, 10, -4 }, { -2139, 10, -4 }, { -4551, 10, -4 }, { 8372, 10, -4 }, { -3003, 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 "000042FE00000001" }, { 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 { 891657, 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 { 50851, 10, -3 } }, { urn { label "Fingerprint", name "Shape", 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2676, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, 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 { "19", "1 -0.68", "12 0.28", "13 0.28", "17 0.14", "18 -0.28", "2 -0.68", "21 -0.29", "22 -0.14", "23 0.03", "24 0.54", "25 0.5", "3 -0.57", "4 -0.57", "49 0.15", "50 0.4", "51 0.4", "52 0.15", "53 0.06", "9 0.28" } }, { 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 { 24, 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "5 5 6 9 11 14 rings", "6 13 18 21 22 23 24 rings", "6 5 6 7 8 10 12 rings", "6 7 8 13 15 17 18 rings" } } }, count { heavy-atom 25, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }