PC-Compounds ::= { { id { id cid 60193979 }, 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 }, element { 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 23, 59, 24, 29, 32, 14, 15, 16, 12, 20, 24, 19, 22, 51, 27, 30, 31, 9, 10, 12, 13, 14, 33, 34, 15, 35, 36, 16, 17, 18, 37, 38, 39, 19, 21, 40, 41, 42, 43, 44, 45, 18, 46, 47, 48, 49, 20, 23, 50, 22, 25, 26, 52, 53, 27, 28, 54, 29, 55, 56, 57, 29, 58, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 5, top 23, bottom 19, below 50, parity counterclockwise, 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 }, conformers { { x { { 18865, 10, -4 }, { -31423, 10, -4 }, { 60412, 10, -4 }, { -24665, 10, -4 }, { -9428, 10, -4 }, { 26939, 10, -4 }, { -27592, 10, -4 }, { -4901, 10, -4 }, { -10809, 10, -4 }, { -6342, 10, -4 }, { -37033, 10, -4 }, { -12818, 10, -4 }, { 9628, 10, -4 }, { -24681, 10, -4 }, { -20486, 10, -4 }, { -37866, 10, -4 }, { -46879, 10, -4 }, { -32529, 10, -4 }, { 13446, 10, -4 }, { 4696, 10, -4 }, { 21436, 10, -4 }, { 32077, 10, -4 }, { 7217, 10, -4 }, { -19584, 10, -4 }, { 24234, 10, -4 }, { 45255, 10, -4 }, { -15494, 10, -4 }, { 37359, 10, -4 }, { 47716, 10, -4 }, { -31187, 10, -4 }, { -26146, 10, -4 }, { 70583, 10, -4 }, { -4096, 10, -4 }, { -11322, 10, -4 }, { -3504, 10, -4 }, { 54, 10, -3 }, { -34314, 10, -4 }, { -10363, 10, -4 }, { -23614, 10, -4 }, { -3217, 10, -3 }, { -27419, 10, -4 }, { -20237, 10, -4 }, { -27533, 10, -4 }, { -42175, 10, -4 }, { -449, 10, -2 }, { -54228, 10, -4 }, { -50392, 10, -4 }, { -26394, 10, -4 }, { -30248, 10, -4 }, { 6976, 10, -4 }, { 32332, 10, -4 }, { 8573, 10, -4 }, { -1095, 10, -4 }, { 1635, 10, -3 }, { 52844, 10, -4 }, { -7915, 10, -4 }, { -1126, 10, -3 }, { 39388, 10, -4 }, { 20263, 10, -4 }, { -40744, 10, -4 }, { -23635, 10, -4 }, { -32518, 10, -4 }, { -18011, 10, -4 }, { -35437, 10, -4 }, { -24159, 10, -4 }, { 80035, 10, -4 }, { 71759, 10, -4 }, { 68912, 10, -4 } }, y { { 38375, 10, -4 }, { 24483, 10, -4 }, { -19886, 10, -4 }, { -26524, 10, -4 }, { 201, 10, -2 }, { 13552, 10, -4 }, { 47367, 10, -4 }, { -4887, 10, -4 }, { -8104, 10, -4 }, { -17409, 10, -4 }, { -47175, 10, -4 }, { 6872, 10, -4 }, { -57, 10, -3 }, { -14586, 10, -4 }, { -23302, 10, -4 }, { -32822, 10, -4 }, { -56985, 10, -4 }, { -57393, 10, -4 }, { 12665, 10, -4 }, { 24469, 10, -4 }, { -7914, 10, -4 }, { 1174, 10, -4 }, { 30362, 10, -4 }, { 27907, 10, -4 }, { -21344, 10, -4 }, { -2528, 10, -4 }, { 41247, 10, -4 }, { -25189, 10, -4 }, { -15908, 10, -4 }, { 41902, 10, -4 }, { 61948, 10, -4 }, { -9898, 10, -4 }, { -14956, 10, -4 }, { 973, 10, -4 }, { -15025, 10, -4 }, { -25303, 10, -4 }, { -48595, 10, -4 }, { 7429, 10, -4 }, { 524, 10, -3 }, { -7323, 10, -4 }, { -17388, 10, -4 }, { -32343, 10, -4 }, { -16396, 10, -4 }, { -3236, 10, -3 }, { -27472, 10, -4 }, { -53499, 10, -4 }, { -64917, 10, -4 }, { -65575, 10, -4 }, { -54173, 10, -4 }, { 32033, 10, -4 }, { 2209, 10, -3 }, { 22617, 10, -4 }, { 36803, 10, -4 }, { -28795, 10, -4 }, { 5195, 10, -4 }, { 40045, 10, -4 }, { 47131, 10, -4 }, { -35561, 10, -4 }, { 4207, 10, -3 }, { 46119, 10, -4 }, { 44263, 10, -4 }, { 3104, 10, -3 }, { 64867, 10, -4 }, { 66524, 10, -4 }, { 66227, 10, -4 }, { -14812, 10, -4 }, { -5741, 10, -4 }, { -2133, 10, -4 } }, z { { 20699, 10, -4 }, { -243, 10, -4 }, { -93, 10, -2 }, { -25, 10, -4 }, { 5962, 10, -4 }, { 2791, 10, -4 }, { -10415, 10, -4 }, { 4827, 10, -4 }, { -9136, 10, -4 }, { 13838, 10, -4 }, { 4068, 10, -4 }, { 11594, 10, -4 }, { 3355, 10, -4 }, { -856, 10, -3 }, { 13672, 10, -4 }, { -7, 10, -4 }, { -1586, 10, -4 }, { -5954, 10, -4 }, { 4705, 10, -4 }, { 7409, 10, -4 }, { -205, 10, -4 }, { -271, 10, -4 }, { 21287, 10, -4 }, { 357, 10, -4 }, { -358, 10, -3 }, { -3223, 10, -4 }, { -5379, 10, -4 }, { -6573, 10, -4 }, { -6345, 10, -4 }, { -23558, 10, -4 }, { -11313, 10, -4 }, { -8892, 10, -4 }, { -14496, 10, -4 }, { -15286, 10, -4 }, { 24172, 10, -4 }, { 10659, 10, -4 }, { 14453, 10, -4 }, { 22285, 10, -4 }, { 11081, 10, -4 }, { -5177, 10, -4 }, { -18811, 10, -4 }, { 19857, 10, -4 }, { 1847, 10, -3 }, { -10102, 10, -4 }, { 6505, 10, -4 }, { -8737, 10, -4 }, { 4902, 10, -4 }, { -2383, 10, -4 }, { -1604, 10, -3 }, { -16, 10, -3 }, { 3249, 10, -4 }, { 28916, 10, -4 }, { 24351, 10, -4 }, { -4012, 10, -4 }, { -3006, 10, -4 }, { -13194, 10, -4 }, { 2848, 10, -4 }, { -9128, 10, -4 }, { 29583, 10, -4 }, { -26879, 10, -4 }, { -31152, 10, -4 }, { -23461, 10, -4 }, { -18054, 10, -4 }, { -14891, 10, -4 }, { -1423, 10, -4 }, { -11427, 10, -4 }, { 1173, 10, -4 }, { -16434, 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 "03967CBB00000001" }, { 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 { 903792, 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 { 61072, 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 { "10258939 38 18121200229256757928", "10290309 65 17978522935532685427", "10411042 1 18268998755321296898", "11045515 52 18338523048376635883", "11135609 149 17982712367061269023", "11297750 10 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source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3453, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 14, 25, 24, 12, 11, 8, 23, 6, 21, 16, 13, 18, 19, 22, 9, 20, 10, 15, 3, 2, 17, 7, 5, 4 } } } } }, 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 { "39", "1 -0.68", "11 -0.19", "12 0.3", "13 -0.18", "14 0.27", "15 0.27", "16 0.37", "17 -0.2", "18 -0.2", "19 -0.33", "2 -0.57", "20 0.48", "22 -0.15", "23 0.28", "24 0.57", "25 -0.15", "26 -0.15", "27 0.33", "28 -0.15", "29 0.08", "3 -0.36", "30 0.27", "31 0.27", "32 0.28", "37 0.1", "4 -0.81", "46 0.1", "47 0.1", "48 0.1", "49 0.1", "5 -0.66", "51 0.27", "54 0.15", "55 0.15", "58 0.15", "59 0.4", "6 0.03", "7 -0.81", "8 0.18" } }, { 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 cation", "1 6 donor", "1 7 cation", "5 6 13 19 21 22 rings", "6 21 22 25 26 28 29 rings", "6 4 8 9 10 14 15 rings", "6 5 8 12 13 19 20 rings" } } }, count { heavy-atom 32, 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 } } }