PC-Compounds ::= { { id { id cid 60156754 }, 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 }, element { s, o, o, o, o, n, n, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 3, 4, 6, 17, 16, 25, 25, 13, 44, 24, 25, 61, 9, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 37, 14, 38, 39, 40, 41, 15, 42, 43, 45, 46, 47, 18, 19, 20, 23, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 22, 24, 26, 23, 27, 60, 58, 59, 28, 62, 29, 63, 29, 64, 65 }, order { double, double, single, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 17, ltop 1, lbottom 48, right 23, rtop 60, rbottom 22, parity opposite, type planar } }, 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 }, conformers { { x { { 2042, 10, -3 }, { -6526, 10, -4 }, { 16704, 10, -4 }, { 28522, 10, -4 }, { 5938, 10, -4 }, { 6023, 10, -4 }, { 8864, 10, -4 }, { -40813, 10, -4 }, { -29045, 10, -4 }, { -53336, 10, -4 }, { -17158, 10, -4 }, { -6494, 10, -3 }, { -5273, 10, -4 }, { -76823, 10, -4 }, { -88512, 10, -4 }, { -13411, 10, -4 }, { 2859, 10, -3 }, { -23503, 10, -4 }, { -3185, 10, -4 }, { -20554, 10, -4 }, { 32915, 10, -4 }, { 38852, 10, -4 }, { 31968, 10, -4 }, { 1932, 10, -3 }, { 3038, 10, -4 }, { 39677, 10, -4 }, { 51552, 10, -4 }, { 52379, 10, -4 }, { 58316, 10, -4 }, { -37419, 10, -4 }, { -43617, 10, -4 }, { -25768, 10, -4 }, { -32464, 10, -4 }, { -56581, 10, -4 }, { -50691, 10, -4 }, { -20308, 10, -4 }, { -14021, 10, -4 }, { -68015, 10, -4 }, { -616, 10, -2 }, { -8268, 10, -4 }, { -2056, 10, -4 }, { -73817, 10, -4 }, { -80078, 10, -4 }, { 7407, 10, -4 }, { -91977, 10, -4 }, { -8568, 10, -3 }, { -9689, 10, -3 }, { 30671, 10, -4 }, { -29132, 10, -4 }, { -18463, 10, -4 }, { -3063, 10, -3 }, { -8222, 10, -4 }, { 3868, 10, -4 }, { 2727, 10, -4 }, { -28, 10, -1 }, { -1402, 10, -3 }, { -25782, 10, -4 }, { 18308, 10, -4 }, { 17577, 10, -4 }, { 2963, 10, -3 }, { 5578, 10, -4 }, { 35195, 10, -4 }, { 56376, 10, -4 }, { 57644, 10, -4 }, { 68207, 10, -4 } }, y { { -35422, 10, -4 }, { 17019, 10, -4 }, { -39768, 10, -4 }, { -44094, 10, -4 }, { 31835, 10, -4 }, { -31911, 10, -4 }, { 889, 10, -3 }, { -13899, 10, -4 }, { -17005, 10, -4 }, { -8158, 10, -4 }, { -2349, 10, -3 }, { -5875, 10, -4 }, { -25884, 10, -4 }, { 704, 10, -4 }, { 27, 10, -2 }, { 27995, 10, -4 }, { -20193, 10, -4 }, { 22178, 10, -4 }, { 36715, 10, -4 }, { 35935, 10, -4 }, { 9859, 10, -4 }, { -1088, 10, -4 }, { -14085, 10, -4 }, { 8903, 10, -4 }, { 20348, 10, -4 }, { 22041, 10, -4 }, { 146, 10, -4 }, { 23277, 10, -4 }, { 12329, 10, -4 }, { -6885, 10, -4 }, { -2313, 10, -3 }, { -7702, 10, -4 }, { -23664, 10, -4 }, { -14966, 10, -4 }, { 1328, 10, -4 }, { -3301, 10, -3 }, { -17061, 10, -4 }, { -15468, 10, -4 }, { 494, 10, -4 }, { -32597, 10, -4 }, { -16382, 10, -4 }, { 10414, 10, -4 }, { -5514, 10, -4 }, { -27907, 10, -4 }, { -6874, 10, -4 }, { 9133, 10, -4 }, { 7422, 10, -4 }, { -16022, 10, -4 }, { 30014, 10, -4 }, { 15987, 10, -4 }, { 15626, 10, -4 }, { 43446, 10, -4 }, { 30563, 10, -4 }, { 43194, 10, -4 }, { 42668, 10, -4 }, { 42302, 10, -4 }, { 2923, 10, -3 }, { -175, 10, -4 }, { 17284, 10, -4 }, { -18569, 10, -4 }, { -51, 10, -4 }, { 30678, 10, -4 }, { -8274, 10, -4 }, { 32763, 10, -4 }, { 13291, 10, -4 } }, z { { -6281, 10, -4 }, { -701, 10, -3 }, { -1963, 10, -3 }, { 2092, 10, -4 }, { 5345, 10, -4 }, { 2448, 10, -4 }, { 7239, 10, -4 }, { 648, 10, -3 }, { -2832, 10, -4 }, { -215, 10, -4 }, { 4335, 10, -4 }, { 9491, 10, -4 }, { -4935, 10, -4 }, { 2466, 10, -4 }, { 11983, 10, -4 }, { -1311, 10, -3 }, { -7581, 10, -4 }, { -22986, 10, -4 }, { -20379, 10, -4 }, { -2181, 10, -4 }, { 10987, 10, -4 }, { 4705, 10, -4 }, { 3844, 10, -4 }, { 17133, 10, -4 }, { 2166, 10, -4 }, { 11636, 10, -4 }, { -929, 10, -4 }, { 6001, 10, -4 }, { -282, 10, -4 }, { 14209, 10, -4 }, { 11715, 10, -4 }, { -7622, 10, -4 }, { -10848, 10, -4 }, { -818, 10, -3 }, { -505, 10, -3 }, { 8788, 10, -4 }, { 12658, 10, -4 }, { 13825, 10, -4 }, { 17771, 10, -4 }, { -13052, 10, -4 }, { -9316, 10, -4 }, { -1638, 10, -4 }, { -5955, 10, -4 }, { 11823, 10, -4 }, { 16004, 10, -4 }, { 20376, 10, -4 }, { 6758, 10, -4 }, { -17362, 10, -4 }, { -2816, 10, -3 }, { -30497, 10, -4 }, { -1785, 10, -3 }, { -27421, 10, -4 }, { -26088, 10, -4 }, { -13861, 10, -4 }, { -6594, 10, -4 }, { 3835, 10, -4 }, { 4741, 10, -4 }, { 23179, 10, -4 }, { 23995, 10, -4 }, { 13471, 10, -4 }, { 3753, 10, -4 }, { 16475, 10, -4 }, { -5837, 10, -4 }, { 6502, 10, -4 }, { -4661, 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 "0395EB5200000001" }, { 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 { 475839, 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 { 50778, 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 { "11014199 57 17041470091285844106", "12677640 9 17982449605905841503", "13111901 137 18260544490144921383", "13402501 40 18410289233125464067", "14020679 6 17677331765916667875", "14114211 80 18198347457945027822", "14617045 38 18412546530512988994", "14930077 153 17753622540468390524", "15420108 30 18058441170268528991", "15444296 9 18413108338485443774", "20587220 17 17418372476586960097", "21033648 29 17914608608088322010", "21285901 2 18335138665855423683", "21298829 104 18272093812207699001", "394071 54 18341058471278232571", "550186 83 17897142810120261192", "58260988 393 16733253595242602172" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56722, 10, -2 }, { 1562, 10, -2 }, { 563, 10, -2 }, { 153, 10, -2 }, { 3292, 10, -2 }, { 204, 10, -2 }, { -62, 10, -2 }, { -14, 10, -1 }, { 69, 10, -1 }, { -33, 10, -1 }, { -255, 10, -2 }, { 32, 10, -2 }, { -83, 10, -2 }, { 228, 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 { 1112534, 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 { 3409, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 73, 79, 20, 51, 47, 41, 53, 61, 68, 92, 66, 16, 37, 103, 104, 7, 97, 89, 80, 82, 49, 14, 56, 4, 40, 46, 77, 25, 6, 102, 36, 18, 22, 71, 91, 93, 101, 90, 52, 39, 54, 48, 3, 96, 43, 44, 30, 57, 81, 94, 84, 13, 95, 88, 74, 5, 58, 2, 27, 24, 59, 50, 86, 8, 67, 62, 19, 64, 34, 55, 75, 85, 100, 65, 17, 45, 38, 11, 9, 42, 98, 32, 69, 99, 29, 83, 63, 76, 23, 10, 78, 28, 60, 70, 21, 15, 72, 26, 87, 33, 31, 12, 35 } } } } }, 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 { "27", "1 1.45", "13 0.36", "16 0.28", "17 -0.17", "2 -0.43", "21 -0.14", "22 0.03", "23 -0.18", "24 0.44", "25 0.78", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "4 -0.65", "44 0.42", "48 0.15", "5 -0.57", "6 -0.91", "60 0.15", "61 0.37", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.73" } }, { 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 { 15, 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 { "10", "1 15 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "3 10 12 14 hydrophobe", "3 8 9 11 hydrophobe", "4 16 18 19 20 hydrophobe", "6 21 22 26 27 28 29 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }