PC-Compounds ::= { { id { id cid 71172332 }, 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 }, element { o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 11, 12, 9, 25, 10, 26, 12, 15, 13, 30, 14, 8, 14, 24, 9, 12, 17, 10, 18, 11, 19, 13, 20, 21, 22, 23, 16, 27, 28, 29, 31, 32, 33 }, order { 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 12, below 17, parity any, type tetrahedral }, tetrahedral { center 9, above 2, top 10, bottom 8, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 9, bottom 11, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 13, below 20, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 8, bottom 4, below 21, 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 }, conformers { { x { { -12984, 10, -4 }, { -2066, 10, -4 }, { -4263, 10, -4 }, { 2031, 10, -4 }, { -41525, 10, -4 }, { 36477, 10, -4 }, { 16103, 10, -4 }, { 7987, 10, -4 }, { 2423, 10, -4 }, { -9273, 10, -4 }, { -19484, 10, -4 }, { -3414, 10, -4 }, { -30349, 10, -4 }, { 29682, 10, -4 }, { -6964, 10, -4 }, { 35618, 10, -4 }, { 14511, 10, -4 }, { 10432, 10, -4 }, { -14365, 10, -4 }, { -24209, 10, -4 }, { -839, 10, -3 }, { -33695, 10, -4 }, { -26953, 10, -4 }, { 11402, 10, -4 }, { -5329, 10, -4 }, { 1981, 10, -4 }, { -16459, 10, -4 }, { -8685, 10, -4 }, { -2455, 10, -4 }, { -48325, 10, -4 }, { 32355, 10, -4 }, { 46531, 10, -4 }, { 32444, 10, -4 } }, y { { -6797, 10, -4 }, { 9965, 10, -4 }, { 20633, 10, -4 }, { -24369, 10, -4 }, { 32, 10, -3 }, { 3329, 10, -4 }, { -524, 10, -4 }, { -2098, 10, -4 }, { 11438, 10, -4 }, { 16166, 10, -4 }, { 49, 10, -2 }, { -12127, 10, -4 }, { 8797, 10, -4 }, { 206, 10, -3 }, { -35177, 10, -4 }, { 3482, 10, -4 }, { -6222, 10, -4 }, { 1893, 10, -3 }, { 24652, 10, -4 }, { 2226, 10, -4 }, { -14061, 10, -4 }, { 19085, 10, -4 }, { 768, 10, -3 }, { -735, 10, -4 }, { 18633, 10, -4 }, { 27882, 10, -4 }, { -33325, 10, -4 }, { -3687, 10, -3 }, { -44195, 10, -4 }, { 3005, 10, -4 }, { -4751, 10, -4 }, { 3283, 10, -4 }, { 1299, 10, -3 } }, z { { 4537, 10, -4 }, { -25077, 10, -4 }, { 9734, 10, -4 }, { 243, 10, -4 }, { 742, 10, -3 }, { -5638, 10, -4 }, { 4939, 10, -4 }, { -6948, 10, -4 }, { -11601, 10, -4 }, { -2851, 10, -4 }, { -585, 10, -4 }, { -4619, 10, -4 }, { 9376, 10, -4 }, { 4515, 10, -4 }, { -1718, 10, -4 }, { 18274, 10, -4 }, { -14758, 10, -4 }, { -11625, 10, -4 }, { -7573, 10, -4 }, { -10132, 10, -4 }, { -14226, 10, -4 }, { 7709, 10, -4 }, { 19724, 10, -4 }, { 13945, 10, -4 }, { -28038, 10, -4 }, { 7999, 10, -4 }, { 3396, 10, -4 }, { -12392, 10, -4 }, { 2513, 10, -4 }, { 13831, 10, -4 }, { 24694, 10, -4 }, { 17614, 10, -4 }, { 22642, 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 "043E00EC00000001" }, { 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 { 365988, 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 { 5587, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10610426 29 14273455889954979441", "11132069 177 18272644662489329729", "12423570 1 9533544868594091061", "13024252 1 14274006668140103268", "13380536 167 17756445007220238039", "14178342 30 18267888124359931857", "14787075 74 17774148136844666321", "14817 1 15505745431038586998", "14863182 85 18267325200044964759", "15295992 7 17417799691348127554", "15309172 13 18410285883214295720", "15502708 68 18268148660675092531", "16945 1 18335134297673262580", "193761 8 17763749093144460289", "20344682 10 18342178830323815849", "20511035 2 17752507596136382585", "20653085 51 16056872555159841328", "20871998 184 17968649424183494036", "22112679 90 17970071256201220342", "27216 239 16984589996780221280", "2748010 2 17973443204744248015", "3250762 1 17541657214588922605", "394222 165 17318211472453963965", "4072396 5 18114454574990760617", "427121 178 17987819439805717355", "568465 68 18267326342368596249", "5845 1 10729132548117675941", "7364860 26 17767692659054016495", "81228 2 18122325025014359954" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 28908, 10, -2 }, { 498, 10, -2 }, { 252, 10, -2 }, { 147, 10, -2 }, { 147, 10, -2 }, { 3, 10, 0 }, { 48, 10, -2 }, { -14, 10, -1 }, { -277, 10, -2 }, { -103, 10, -2 }, { 9, 10, -2 }, { 42, 10, -2 }, { -65, 10, -2 }, { -4, 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 { 573433, 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 { 1695, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 40, 73, 5, 75, 67, 62, 80, 19, 28, 29, 47, 69, 48, 82, 55, 65, 45, 66, 71, 25, 43, 81, 50, 72, 32, 79, 39, 68, 77, 54, 9, 14, 63, 57, 30, 23, 52, 60, 35, 34, 49, 16, 26, 44, 7, 78, 41, 58, 51, 56, 42, 24, 10, 12, 37, 15, 20, 18, 2, 36, 13, 38, 21, 70, 27, 31, 11, 6, 53, 17, 61, 3, 46, 22, 74, 4, 8, 33, 76, 59, 64 } } } } }, 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 { "20", "1 -0.56", "10 0.28", "11 0.28", "12 0.56", "13 0.28", "14 0.57", "15 0.28", "16 0.06", "2 -0.68", "24 0.37", "25 0.4", "26 0.4", "3 -0.68", "30 0.4", "4 -0.56", "5 -0.68", "6 -0.57", "7 -0.73", "8 0.3", "9 0.28" } }, { 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 { 52, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 16, atom-chiral 5, atom-chiral-def 3, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }