PC-Compounds ::= { { id { id cid 71204074 }, 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 }, element { f, f, f, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24 }, aid2 { 15, 15, 15, 10, 14, 28, 14, 18, 18, 21, 23, 25, 25, 38, 39, 10, 11, 12, 26, 27, 13, 15, 16, 29, 17, 30, 19, 17, 31, 32, 20, 21, 33, 22, 23, 34, 24, 35, 36, 25, 37 }, order { single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { -40228, 10, -4 }, { -34431, 10, -4 }, { -20772, 10, -4 }, { -10869, 10, -4 }, { 12503, 10, -4 }, { 25847, 10, -4 }, { 59753, 10, -4 }, { 70862, 10, -4 }, { -34853, 10, -4 }, { -23268, 10, -4 }, { -39932, 10, -4 }, { -40601, 10, -4 }, { -50759, 10, -4 }, { 1543, 10, -4 }, { -33944, 10, -4 }, { -5143, 10, -3 }, { -56509, 10, -4 }, { 24153, 10, -4 }, { 1927, 10, -4 }, { 36072, 10, -4 }, { 14478, 10, -4 }, { 35759, 10, -4 }, { 48209, 10, -4 }, { 47429, 10, -4 }, { 5906, 10, -3 }, { -22861, 10, -4 }, { -24871, 10, -4 }, { -11014, 10, -4 }, { -36756, 10, -4 }, { -54885, 10, -4 }, { -55903, 10, -4 }, { -64938, 10, -4 }, { -6678, 10, -4 }, { 15786, 10, -4 }, { 26595, 10, -4 }, { 49243, 10, -4 }, { 47267, 10, -4 }, { 6998, 10, -3 }, { 79324, 10, -4 } }, y { { 20325, 10, -4 }, { -311, 10, -4 }, { 13126, 10, -4 }, { -5662, 10, -4 }, { -3195, 10, -4 }, { -21196, 10, -4 }, { -525, 10, -4 }, { 20503, 10, -4 }, { -492, 10, -3 }, { -12886, 10, -4 }, { 5796, 10, -4 }, { -8333, 10, -4 }, { 13099, 10, -4 }, { -10777, 10, -4 }, { 9636, 10, -4 }, { -1029, 10, -4 }, { 9687, 10, -4 }, { -8938, 10, -4 }, { -23483, 10, -4 }, { -1148, 10, -4 }, { -28227, 10, -4 }, { 1274, 10, -3 }, { -7244, 10, -4 }, { 20002, 10, -4 }, { 12959, 10, -4 }, { -22368, 10, -4 }, { -15578, 10, -4 }, { 3681, 10, -4 }, { -16634, 10, -4 }, { 21484, 10, -4 }, { -3681, 10, -4 }, { 15373, 10, -4 }, { -29779, 10, -4 }, { -3811, 10, -3 }, { 18166, 10, -4 }, { -18032, 10, -4 }, { 30842, 10, -4 }, { 29878, 10, -4 }, { 1532, 10, -3 } }, z { { 19855, 10, -4 }, { 23504, 10, -4 }, { 13341, 10, -4 }, { -3062, 10, -4 }, { -1785, 10, -4 }, { 7083, 10, -4 }, { -5179, 10, -4 }, { -6637, 10, -4 }, { -6305, 10, -4 }, { -1267, 10, -4 }, { 1038, 10, -4 }, { -18548, 10, -4 }, { -3859, 10, -4 }, { 32, 10, -3 }, { 14169, 10, -4 }, { -23446, 10, -4 }, { -16102, 10, -4 }, { 177, 10, -3 }, { 5688, 10, -4 }, { -354, 10, -4 }, { 8913, 10, -4 }, { 271, 10, -4 }, { -3086, 10, -4 }, { -1827, 10, -4 }, { -4493, 10, -4 }, { -6793, 10, -4 }, { 9233, 10, -4 }, { -6999, 10, -4 }, { -24416, 10, -4 }, { 1682, 10, -4 }, { -32981, 10, -4 }, { -19919, 10, -4 }, { 7499, 10, -4 }, { 13192, 10, -4 }, { 2458, 10, -4 }, { -3826, 10, -4 }, { -1334, 10, -4 }, { -10361, 10, -4 }, { -8651, 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 "043E7CEA00000002" }, { 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 { 78485, 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 { 40739, 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 { "10319926 262 15068624851041626194", "10670039 82 17989207027643140368", "10763959 59 17530684308267461284", "10871710 139 18202003171410465049", "11036077 4 12540695925378155961", "11089746 13 18342452634641630684", "12236239 1 18271803497697838431", "12390115 104 18261969551825481706", "12403259 118 16588030159802311142", "12788726 201 17631730449094154985", "13103583 49 12324246069969529722", "13583140 156 16226323810906555704", "13631057 29 18265046024226162623", "13668630 136 12895352209283286684", "13673619 4 14620506891804411455", "13690498 29 17914879058712367015", "14251757 5 17488449936030076847", "14528608 73 18411691101929431550", "14848178 96 18337106864947506240", "14931854 50 18273493472544518028", "14950920 106 13551477007209380814", "15183329 4 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name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46776, 10, -2 }, { 1614, 10, -2 }, { 237, 10, -2 }, { 162, 10, -2 }, { 1087, 10, -2 }, { 8, 10, -1 }, { -29, 10, -2 }, { -1081, 10, -2 }, { 546, 10, -2 }, { 213, 10, -2 }, { -54, 10, -2 }, { -355, 10, -2 }, { -4, 10, -1 }, { -119, 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 { 1026398, 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 { 2524, 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 { 2, 94, 76, 18, 58, 75, 91, 35, 100, 51, 84, 66, 70, 88, 96, 33, 25, 34, 90, 82, 28, 97, 61, 78, 46, 69, 63, 86, 22, 31, 41, 27, 71, 80, 49, 40, 65, 89, 54, 11, 74, 26, 32, 52, 53, 9, 17, 95, 68, 79, 47, 48, 67, 50, 62, 20, 42, 39, 72, 83, 92, 23, 19, 15, 57, 36, 81, 77, 44, 55, 87, 14, 73, 56, 64, 13, 5, 24, 85, 21, 8, 3, 59, 93, 60, 1, 98, 45, 38, 99, 10, 4, 12, 30, 37, 29, 6, 16, 43, 7 } } } } }, 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 { "36", "1 -0.34", "10 0.51", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.41", "15 1.16", "16 -0.15", "17 -0.15", "18 0.62", "19 -0.15", "2 -0.34", "21 0.16", "22 -0.15", "23 0.16", "24 -0.15", "25 0.41", "28 0.4", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.4", "39 0.4", "4 -0.87", "5 -0.62", "6 -0.62", "7 -0.62", "8 -0.9", "9 -0.14" } }, { 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 { 5, 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 { "8", "1 4 donor", "1 8 donor", "3 4 5 14 cation", "3 5 6 18 cation", "3 7 8 25 cation", "6 5 6 14 18 19 21 rings", "6 7 20 22 23 24 25 rings", "6 9 11 12 13 16 17 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }