PC-Compounds ::= { { id { id cid 71002146 }, 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 }, element { i, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 18, 18, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 20, 22, 25, 20, 42, 17, 26, 49, 25, 10, 14, 17, 11, 21, 24, 30, 31, 11, 16, 12, 14, 19, 15, 16, 20, 28, 17, 22, 32, 19, 21, 23, 33, 25, 27, 34, 35, 24, 26, 36, 37, 29, 29, 38, 39, 40, 41, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 1, top 13, bottom 3, below 25, 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 }, conformers { { x { { -51509, 10, -4 }, { -61151, 10, -4 }, { -43695, 10, -4 }, { -27903, 10, -4 }, { 63749, 10, -4 }, { -68048, 10, -4 }, { -13139, 10, -4 }, { 8539, 10, -4 }, { 53523, 10, -4 }, { -11294, 10, -4 }, { 2927, 10, -4 }, { 9604, 10, -4 }, { -35113, 10, -4 }, { -518, 10, -4 }, { -3724, 10, -3 }, { -21585, 10, -4 }, { -25679, 10, -4 }, { 29858, 10, -4 }, { 23368, 10, -4 }, { -46699, 10, -4 }, { 22003, 10, -4 }, { -51036, 10, -4 }, { 4386, 10, -3 }, { 52431, 10, -4 }, { -59424, 10, -4 }, { 50176, 10, -4 }, { 28621, 10, -4 }, { 2324, 10, -4 }, { 42556, 10, -4 }, { 63392, 10, -4 }, { 57102, 10, -4 }, { -20032, 10, -4 }, { 2868, 10, -3 }, { -54077, 10, -4 }, { -51397, 10, -4 }, { 48087, 10, -4 }, { 62373, 10, -4 }, { 22897, 10, -4 }, { -5323, 10, -4 }, { 12564, 10, -4 }, { 47292, 10, -4 }, { -49921, 10, -4 }, { 64323, 10, -4 }, { 73328, 10, -4 }, { 60299, 10, -4 }, { 66733, 10, -4 }, { 57671, 10, -4 }, { 49437, 10, -4 }, { 66266, 10, -4 } }, y { { -2133, 10, -3 }, { 6805, 10, -4 }, { -23428, 10, -4 }, { 31487, 10, -4 }, { -18293, 10, -4 }, { -12963, 10, -4 }, { 13449, 10, -4 }, { -15434, 10, -4 }, { 1484, 10, -3 }, { -261, 10, -4 }, { -3285, 10, -4 }, { 8723, 10, -4 }, { -3379, 10, -4 }, { 1931, 10, -3 }, { 9846, 10, -4 }, { -869, 10, -3 }, { 19457, 10, -4 }, { -3987, 10, -4 }, { 8452, 10, -4 }, { -12793, 10, -4 }, { -15759, 10, -4 }, { 15523, 10, -4 }, { -4891, 10, -4 }, { 732, 10, -3 }, { -6436, 10, -4 }, { -17266, 10, -4 }, { -27966, 10, -4 }, { 32316, 10, -4 }, { -28799, 10, -4 }, { 8667, 10, -4 }, { 28765, 10, -4 }, { -19388, 10, -4 }, { 17829, 10, -4 }, { 18149, 10, -4 }, { 24639, 10, -4 }, { 13479, 10, -4 }, { 4913, 10, -4 }, { -37159, 10, -4 }, { 39973, 10, -4 }, { 35838, 10, -4 }, { -38555, 10, -4 }, { -30637, 10, -4 }, { 14457, 10, -4 }, { 8039, 10, -4 }, { -1373, 10, -4 }, { 29625, 10, -4 }, { 34476, 10, -4 }, { 33623, 10, -4 }, { -27654, 10, -4 } }, z { { 17606, 10, -4 }, { -4397, 10, -4 }, { -1022, 10, -3 }, { 3671, 10, -4 }, { 279, 10, -3 }, { -12463, 10, -4 }, { 2411, 10, -4 }, { 646, 10, -4 }, { -7795, 10, -4 }, { 1196, 10, -4 }, { 1534, 10, -4 }, { 2949, 10, -4 }, { -97, 10, -4 }, { 3505, 10, -4 }, { 1046, 10, -4 }, { -12, 10, -4 }, { 2503, 10, -4 }, { 2645, 10, -4 }, { 3525, 10, -4 }, { -125, 10, -3 }, { 1203, 10, -4 }, { 1115, 10, -4 }, { 3172, 10, -4 }, { 4681, 10, -4 }, { -6599, 10, -4 }, { 2293, 10, -4 }, { 355, 10, -4 }, { 485, 10, -3 }, { 886, 10, -4 }, { -16657, 10, -4 }, { -5093, 10, -4 }, { -873, 10, -4 }, { 4618, 10, -4 }, { 11302, 10, -4 }, { -4941, 10, -4 }, { 12681, 10, -4 }, { 8693, 10, -4 }, { -752, 10, -4 }, { 5233, 10, -4 }, { 5622, 10, -4 }, { 183, 10, -4 }, { -8261, 10, -4 }, { -2592, 10, -3 }, { -12069, 10, -4 }, { -1973, 10, -3 }, { 7, 10, -3 }, { -14428, 10, -4 }, { 1048, 10, -4 }, { 2002, 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 "043B682200000001" }, { 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 { 103278, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 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} }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3334, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 2 } } } } }, 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 { "38", "1 -0.19", "10 0.08", "11 0.34", "12 0.03", "13 -0.14", "14 0.08", "15 -0.12", "16 -0.15", "17 0.62", "19 -0.15", "2 -0.43", "20 0.67", "21 0.31", "22 0.42", "23 -0.14", "24 0.41", "25 0.66", "26 0.08", "27 -0.15", "28 -0.3", "29 -0.15", "3 -0.68", "30 0.27", "31 0.27", "32 0.15", "33 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.4", "49 0.45", "5 -0.53", "6 -0.57", "7 -0.28", "8 -0.62", "9 -0.81" } }, { 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 { 26, 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 { "13", "1 1 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 8 acceptor", "1 9 cation", "5 7 10 11 12 14 rings", "6 18 21 23 26 27 29 rings", "6 2 13 15 20 22 25 rings", "6 7 10 13 15 16 17 rings", "6 8 11 12 18 19 21 rings" } } }, count { heavy-atom 31, 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 3 } } }