PC-Compounds ::= { { id { id cid 72677307 }, 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, 70 }, element { f, o, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 34, 34, 35, 35, 35, 36, 36, 37, 37, 39, 39, 39 }, aid2 { 38, 20, 56, 21, 26, 35, 32, 39, 11, 12, 18, 13, 16, 21, 15, 19, 49, 21, 29, 55, 11, 12, 13, 14, 40, 41, 42, 43, 44, 45, 15, 17, 16, 20, 46, 19, 22, 23, 47, 48, 24, 50, 51, 25, 52, 27, 28, 26, 53, 26, 54, 30, 57, 31, 58, 33, 34, 32, 59, 32, 60, 36, 61, 37, 62, 63, 64, 65, 38, 66, 38, 67, 68, 69, 70 }, order { 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, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 7, top 15, bottom 20, below 46, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 8125, 10, -3 }, { 32415, 10, -4 }, { 28194, 10, -4 }, { -27381, 10, -4 }, { -79221, 10, -4 }, { -18065, 10, -4 }, { 20436, 10, -4 }, { 9218, 10, -4 }, { 42861, 10, -4 }, { -3063, 10, -4 }, { -17351, 10, -4 }, { -3337, 10, -4 }, { 6987, 10, -4 }, { -1676, 10, -4 }, { 1029, 10, -3 }, { 22554, 10, -4 }, { -10454, 10, -4 }, { -22871, 10, -4 }, { -3306, 10, -4 }, { 25926, 10, -4 }, { 30451, 10, -4 }, { -23624, 10, -4 }, { -37871, 10, -4 }, { -8711, 10, -4 }, { -2914, 10, -3 }, { -21781, 10, -4 }, { -43817, 10, -4 }, { -45822, 10, -4 }, { 5267, 10, -3 }, { -57712, 10, -4 }, { -59717, 10, -4 }, { -65662, 10, -4 }, { 64625, 10, -4 }, { 50373, 10, -4 }, { -19328, 10, -4 }, { 7428, 10, -3 }, { 60029, 10, -4 }, { 71982, 10, -4 }, { -84634, 10, -4 }, { -17733, 10, -4 }, { -24857, 10, -4 }, { 1846, 10, -4 }, { 312, 10, -4 }, { 6827, 10, -4 }, { 4629, 10, -4 }, { 30711, 10, -4 }, { -20031, 10, -4 }, { -18202, 10, -4 }, { 16509, 10, -4 }, { 1701, 10, -3 }, { 32835, 10, -4 }, { -2965, 10, -3 }, { -2465, 10, -4 }, { -39307, 10, -4 }, { 45226, 10, -4 }, { 34515, 10, -4 }, { -37736, 10, -4 }, { -41308, 10, -4 }, { -61668, 10, -4 }, { -65859, 10, -4 }, { 66539, 10, -4 }, { 41197, 10, -4 }, { -25344, 10, -4 }, { -16775, 10, -4 }, { -10473, 10, -4 }, { 83587, 10, -4 }, { 58228, 10, -4 }, { -95536, 10, -4 }, { -81686, 10, -4 }, { -82149, 10, -4 } }, y { { 28966, 10, -4 }, { -31025, 10, -4 }, { 23658, 10, -4 }, { -57998, 10, -4 }, { 28126, 10, -4 }, { 11386, 10, -4 }, { 1861, 10, -4 }, { -32368, 10, -4 }, { 6239, 10, -4 }, { 2121, 10, -4 }, { 7555, 10, -4 }, { 10866, 10, -4 }, { 6551, 10, -4 }, { -13147, 10, -4 }, { -19205, 10, -4 }, { -12921, 10, -4 }, { -22772, 10, -4 }, { 25078, 10, -4 }, { -34834, 10, -4 }, { -18564, 10, -4 }, { 11576, 10, -4 }, { -22822, 10, -4 }, { 25892, 10, -4 }, { -46805, 10, -4 }, { -34732, 10, -4 }, { -46539, 10, -4 }, { 3062, 10, -3 }, { 21917, 10, -4 }, { 12047, 10, -4 }, { 31374, 10, -4 }, { 2267, 10, -3 }, { 274, 10, -2 }, { 5295, 10, -4 }, { 24516, 10, -4 }, { -69763, 10, -4 }, { 11012, 10, -4 }, { 30234, 10, -4 }, { 23482, 10, -4 }, { 33056, 10, -4 }, { 15825, 10, -4 }, { 234, 10, -4 }, { 20496, 10, -4 }, { 6074, 10, -4 }, { 17418, 10, -4 }, { 2073, 10, -4 }, { -15059, 10, -4 }, { 28851, 10, -4 }, { 32023, 10, -4 }, { -39294, 10, -4 }, { -19968, 10, -4 }, { -11942, 10, -4 }, { -138, 10, -2 }, { -55647, 10, -4 }, { -34664, 10, -4 }, { -2986, 10, -4 }, { -34413, 10, -4 }, { 33743, 10, -4 }, { 18212, 10, -4 }, { 35136, 10, -4 }, { 19556, 10, -4 }, { -4428, 10, -4 }, { 30113, 10, -4 }, { -77904, 10, -4 }, { -72632, 10, -4 }, { -68762, 10, -4 }, { 5758, 10, -4 }, { 39915, 10, -4 }, { 32958, 10, -4 }, { 43449, 10, -4 }, { 26509, 10, -4 } }, z { { -24628, 10, -4 }, { 25755, 10, -4 }, { 1286, 10, -3 }, { -15404, 10, -4 }, { -1755, 10, -4 }, { -4151, 10, -4 }, { 14392, 10, -4 }, { 4381, 10, -4 }, { 8322, 10, -4 }, { 7653, 10, -4 }, { 10109, 10, -4 }, { -5187, 10, -4 }, { 18401, 10, -4 }, { 4871, 10, -4 }, { 79, 10, -2 }, { 13679, 10, -4 }, { -704, 10, -4 }, { -5597, 10, -4 }, { -848, 10, -4 }, { 27468, 10, -4 }, { 11828, 10, -4 }, { -5756, 10, -4 }, { -458, 10, -3 }, { -5703, 10, -4 }, { -10638, 10, -4 }, { -10596, 10, -4 }, { 712, 10, -3 }, { -15329, 10, -4 }, { -94, 10, -4 }, { 8068, 10, -4 }, { -14381, 10, -4 }, { -2682, 10, -4 }, { -2565, 10, -4 }, { -5911, 10, -4 }, { -15088, 10, -4 }, { -10849, 10, -4 }, { -14194, 10, -4 }, { -16663, 10, -4 }, { 10493, 10, -4 }, { 17332, 10, -4 }, { 13256, 10, -4 }, { -4196, 10, -4 }, { -14338, 10, -4 }, { 19716, 10, -4 }, { 28131, 10, -4 }, { 6686, 10, -4 }, { -1552, 10, -3 }, { 1533, 10, -4 }, { 5413, 10, -4 }, { 33679, 10, -4 }, { 32797, 10, -4 }, { -5952, 10, -4 }, { -543, 10, -3 }, { -14495, 10, -4 }, { 1184, 10, -3 }, { 34624, 10, -4 }, { 15569, 10, -4 }, { -24495, 10, -4 }, { 17441, 10, -4 }, { -22786, 10, -4 }, { 1903, 10, -4 }, { -4585, 10, -4 }, { -19264, 10, -4 }, { -483, 10, -3 }, { -21457, 10, -4 }, { -12777, 10, -4 }, { -18776, 10, -4 }, { 9479, 10, -4 }, { 12302, 10, -4 }, { 18915, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454F7BB00000001" }, { 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 { 1301987, 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 { 76308, 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 { "10190206 1 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urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "52", "1 -0.19", "10 0.16", "11 0.21", "12 0.21", "13 0.3", "14 -0.16", "15 -0.33", "16 0.48", "18 0.41", "19 -0.15", "2 -0.68", "20 0.28", "21 0.69", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 0.12", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.08", "33 -0.15", "34 -0.15", "35 0.28", "36 -0.15", "37 -0.15", "38 0.19", "39 0.28", "4 -0.36", "49 0.27", "5 -0.36", "52 0.15", "53 0.15", "54 0.15", "55 0.37", "56 0.4", "57 0.15", "58 0.15", "59 0.15", "6 -0.69", "60 0.15", "61 0.15", "62 0.15", "66 0.15", "67 0.15", "7 -0.66", "8 0.03", "9 -0.55" } }, { 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 { 92, 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 { "15", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 8 cation", "1 8 donor", "1 9 donor", "4 6 10 11 12 rings", "5 8 14 15 17 19 rings", "6 17 19 22 24 25 26 rings", "6 23 27 28 30 31 32 rings", "6 29 33 34 36 37 38 rings", "6 7 10 13 14 15 16 rings" } } }, count { heavy-atom 39, 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 2 } } }