PC-Compounds ::= { { id { id cid 46889693 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { cl, f, f, f, f, f, f, 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, 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, 3, 4, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 19, 20, 20, 21, 21, 22, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 39, 39, 40, 40, 41 }, aid2 { 35, 37, 37, 37, 38, 38, 38, 17, 52, 23, 13, 16, 18, 18, 25, 22, 23, 31, 14, 17, 42, 15, 43, 44, 16, 45, 46, 47, 48, 49, 50, 20, 23, 24, 26, 27, 21, 51, 22, 28, 25, 29, 30, 53, 54, 55, 56, 57, 58, 59, 35, 36, 32, 60, 33, 61, 62, 63, 64, 34, 38, 34, 37, 65, 39, 40, 66, 41, 67, 41, 68, 69 }, order { 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, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 10, top 14, bottom 17, below 42, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -6821, 10, -4 }, { 51371, 10, -4 }, { 52542, 10, -4 }, { 6711, 10, -3 }, { 30299, 10, -4 }, { 5147, 10, -3 }, { 36902, 10, -4 }, { -64734, 10, -4 }, { -4481, 10, -4 }, { -5583, 10, -3 }, { -40175, 10, -4 }, { -312, 10, -3 }, { -67277, 10, -4 }, { -77675, 10, -4 }, { -74867, 10, -4 }, { -59649, 10, -4 }, { -72355, 10, -4 }, { -42734, 10, -4 }, { 1673, 10, -3 }, { -32988, 10, -4 }, { -19765, 10, -4 }, { -16735, 10, -4 }, { 2132, 10, -4 }, { 27167, 10, -4 }, { -27207, 10, -4 }, { 20065, 10, -4 }, { 17188, 10, -4 }, { -9386, 10, -4 }, { 28362, 10, -4 }, { 35458, 10, -4 }, { 4432, 10, -4 }, { 37848, 10, -4 }, { 44943, 10, -4 }, { 46138, 10, -4 }, { -2924, 10, -4 }, { -591, 10, -3 }, { 53812, 10, -4 }, { 39122, 10, -4 }, { 7016, 10, -4 }, { 403, 10, -3 }, { 10493, 10, -4 }, { -64691, 10, -4 }, { -88008, 10, -4 }, { -7581, 10, -3 }, { -78749, 10, -4 }, { -79397, 10, -4 }, { -55378, 10, -4 }, { -56647, 10, -4 }, { -71518, 10, -4 }, { -82795, 10, -4 }, { -35163, 10, -4 }, { -68166, 10, -4 }, { -25542, 10, -4 }, { 18515, 10, -4 }, { 30477, 10, -4 }, { 13682, 10, -4 }, { 2625, 10, -3 }, { 17211, 10, -4 }, { 8649, 10, -4 }, { 21789, 10, -4 }, { 34811, 10, -4 }, { 9291, 10, -4 }, { -245, 10, -3 }, { 11766, 10, -4 }, { 53528, 10, -4 }, { -10937, 10, -4 }, { 12128, 10, -4 }, { 6714, 10, -4 }, { 1823, 10, -3 } }, y { { -20659, 10, -4 }, { 2075, 10, -3 }, { -68, 10, -3 }, { 9005, 10, -4 }, { -20233, 10, -4 }, { -21422, 10, -4 }, { -31099, 10, -4 }, { 25679, 10, -4 }, { 19349, 10, -4 }, { -3686, 10, -4 }, { 13582, 10, -4 }, { 14085, 10, -4 }, { 4013, 10, -4 }, { -6853, 10, -4 }, { -17558, 10, -4 }, { -17414, 10, -4 }, { 13767, 10, -4 }, { 722, 10, -4 }, { 24655, 10, -4 }, { -8457, 10, -4 }, { -4162, 10, -4 }, { 8995, 10, -4 }, { 1914, 10, -3 }, { 14095, 10, -4 }, { 17392, 10, -4 }, { 28592, 10, -4 }, { 37875, 10, -4 }, { -13588, 10, -4 }, { 2388, 10, -4 }, { 16204, 10, -4 }, { 13686, 10, -4 }, { -721, 10, -3 }, { 6604, 10, -4 }, { -5102, 10, -4 }, { -21509, 10, -4 }, { -14604, 10, -4 }, { 8848, 10, -4 }, { -19732, 10, -4 }, { -30448, 10, -4 }, { -23544, 10, -4 }, { -31466, 10, -4 }, { 9326, 10, -4 }, { -3276, 10, -4 }, { -1096, 10, -3 }, { -27379, 10, -4 }, { -14762, 10, -4 }, { -24478, 10, -4 }, { -20232, 10, -4 }, { 9707, 10, -4 }, { 16472, 10, -4 }, { -18762, 10, -4 }, { 31742, 10, -4 }, { 27804, 10, -4 }, { 2041, 10, -3 }, { 31906, 10, -4 }, { 36855, 10, -4 }, { 43542, 10, -4 }, { 37199, 10, -4 }, { 44232, 10, -4 }, { 595, 10, -4 }, { 25242, 10, -4 }, { 2305, 10, -3 }, { 12103, 10, -4 }, { 5624, 10, -4 }, { -1259, 10, -3 }, { -8658, 10, -4 }, { -36714, 10, -4 }, { -24362, 10, -4 }, { -3843, 10, -3 } }, z { { -17884, 10, -4 }, { 25459, 10, -4 }, { 28945, 10, -4 }, { 16126, 10, -4 }, { -29445, 10, -4 }, { -24633, 10, -4 }, { -11808, 10, -4 }, { 5581, 10, -4 }, { -21117, 10, -4 }, { 805, 10, -4 }, { -2333, 10, -4 }, { 1426, 10, -4 }, { -4236, 10, -4 }, { -7348, 10, -4 }, { 3065, 10, -4 }, { 4207, 10, -4 }, { 6374, 10, -4 }, { 961, 10, -4 }, { -10963, 10, -4 }, { 4529, 10, -4 }, { 473, 10, -3 }, { 1403, 10, -4 }, { -10639, 10, -4 }, { -7082, 10, -4 }, { -2026, 10, -4 }, { -2564, 10, -3 }, { -2929, 10, -4 }, { 8433, 10, -4 }, { -14571, 10, -4 }, { 3936, 10, -4 }, { 1402, 10, -3 }, { -11041, 10, -4 }, { 7464, 10, -4 }, { -24, 10, -4 }, { -1055, 10, -4 }, { 21904, 10, -4 }, { 19242, 10, -4 }, { -19046, 10, -4 }, { 2927, 10, -4 }, { 25886, 10, -4 }, { 16398, 10, -4 }, { -1348, 10, -3 }, { -707, 10, -3 }, { -17353, 10, -4 }, { 222, 10, -4 }, { 12652, 10, -4 }, { -3013, 10, -4 }, { 14359, 10, -4 }, { 1651, 10, -3 }, { 4495, 10, -4 }, { 7128, 10, -4 }, { 12364, 10, -4 }, { -4621, 10, -4 }, { -32764, 10, -4 }, { -26636, 10, -4 }, { -29022, 10, -4 }, { -5459, 10, -4 }, { 7905, 10, -4 }, { -5598, 10, -4 }, { -23031, 10, -4 }, { 9879, 10, -4 }, { 1628, 10, -3 }, { 22378, 10, -4 }, { 13693, 10, -4 }, { 273, 10, -3 }, { 29496, 10, -4 }, { -4335, 10, -4 }, { 36377, 10, -4 }, { 19497, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CB7ADD00000001" }, { 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 { 1519518, 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 { 45671, 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 { "10675989 125 18261965123308394709", "11093857 51 18196682729090668982", "11578080 2 16629106887529064514", "11828532 37 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"Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 77531, 10, -2 }, { 164, 10, -1 }, { 383, 10, -2 }, { 239, 10, -2 }, { 252, 10, -1 }, { 14, 10, -2 }, { 14, 10, -2 }, { 78, 10, -2 }, { -248, 10, -2 }, { -167, 10, -2 }, { 52, 10, -2 }, { -462, 10, -2 }, { -78, 10, -2 }, { 112, 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 { 1675256, 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 { 4311, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 37, 18, 49, 31, 54, 21, 46, 47, 36, 15, 41, 13, 24, 56, 48, 25, 45, 59, 38, 19, 7, 52, 43, 40, 53, 50, 20, 23, 35, 39, 12, 26, 14, 28, 34, 51, 6, 22, 10, 33, 57, 44, 32, 58, 16, 11, 42, 55, 5, 29, 2, 27, 9, 8, 3, 4, 17 } } } } }, 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 { "45", "1 -0.18", "10 -0.84", "11 -0.62", "12 -0.48", "13 0.37", "16 0.37", "17 0.28", "18 0.41", "19 0.2", "2 -0.34", "20 -0.15", "22 0.12", "23 0.57", "24 -0.14", "25 0.16", "29 -0.15", "3 -0.34", "30 -0.15", "31 0.3", "32 -0.14", "33 -0.14", "34 -0.15", "35 0.18", "36 -0.15", "37 1.16", "38 1.16", "39 -0.15", "4 -0.34", "40 -0.15", "41 -0.15", "5 -0.34", "51 0.15", "52 0.4", "53 0.15", "6 -0.34", "60 0.15", "61 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.34", "8 -0.68", "9 -0.57" } }, { 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 { 1, 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 8 acceptor", "1 8 donor", "1 9 acceptor", "3 10 11 18 cation", "3 19 26 27 hydrophobe", "5 10 13 14 15 16 rings", "6 11 18 20 21 22 25 rings", "6 24 29 30 32 33 34 rings", "6 28 35 36 39 40 41 rings" } } }, count { heavy-atom 41, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }