PC-Compounds ::= { { id { id cid 65194350 }, 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 }, element { o, o, 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, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 9, 30, 9, 4, 5, 7, 9, 6, 13, 14, 6, 15, 16, 17, 18, 8, 19, 20, 10, 11, 21, 12, 22, 23, 24, 25, 26, 27, 28, 29 }, 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 } }, stereo { tetrahedral { center 8, above 7, top 10, bottom 11, below 21, 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 }, conformers { { x { { 18818, 10, -4 }, { 15518, 10, -4 }, { 787, 10, -3 }, { 6863, 10, -4 }, { 1702, 10, -3 }, { 20469, 10, -4 }, { -5391, 10, -4 }, { -15847, 10, -4 }, { 14339, 10, -4 }, { -22895, 10, -4 }, { -25944, 10, -4 }, { -30821, 10, -4 }, { -1109, 10, -4 }, { 6893, 10, -4 }, { 25513, 10, -4 }, { 11858, 10, -4 }, { 21674, 10, -4 }, { 29116, 10, -4 }, { -341, 10, -3 }, { -9524, 10, -4 }, { -10862, 10, -4 }, { -29897, 10, -4 }, { -15867, 10, -4 }, { -30823, 10, -4 }, { -33696, 10, -4 }, { -2095, 10, -3 }, { -38434, 10, -4 }, { -36019, 10, -4 }, { -24381, 10, -4 }, { 22892, 10, -4 } }, y { { 19088, 10, -4 }, { 12121, 10, -4 }, { -2352, 10, -4 }, { -1491, 10, -3 }, { -10608, 10, -4 }, { -19219, 10, -4 }, { 128, 10, -3 }, { 6802, 10, -4 }, { 10127, 10, -4 }, { -3889, 10, -4 }, { 15578, 10, -4 }, { -14019, 10, -4 }, { -21977, 10, -4 }, { -13392, 10, -4 }, { -5369, 10, -4 }, { -16193, 10, -4 }, { -2992, 10, -3 }, { -15598, 10, -4 }, { 8884, 10, -4 }, { -7221, 10, -4 }, { 1352, 10, -3 }, { 1173, 10, -4 }, { -9072, 10, -4 }, { 10127, 10, -4 }, { 19305, 10, -4 }, { 24285, 10, -4 }, { -9217, 10, -4 }, { -20893, 10, -4 }, { -20087, 10, -4 }, { 26944, 10, -4 } }, z { { -5461, 10, -4 }, { 15834, 10, -4 }, { -2795, 10, -4 }, { 6114, 10, -4 }, { -12078, 10, -4 }, { 252, 10, -4 }, { -9318, 10, -4 }, { 555, 10, -4 }, { 3768, 10, -4 }, { 9115, 10, -4 }, { -6921, 10, -4 }, { 936, 10, -4 }, { 3536, 10, -4 }, { 16942, 10, -4 }, { -16556, 10, -4 }, { -19981, 10, -4 }, { -1612, 10, -4 }, { 5932, 10, -4 }, { -17004, 10, -4 }, { -14863, 10, -4 }, { 765, 10, -3 }, { 15892, 10, -4 }, { 15662, 10, -4 }, { -15064, 10, -4 }, { -144, 10, -4 }, { -11312, 10, -4 }, { -5272, 10, -4 }, { 7699, 10, -4 }, { -5477, 10, -4 }, { -1229, 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 "03E2C96E00000001" }, { 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 { 245404, 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 { 30506, 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 { "107287 299 18200038480947603135", "12423570 1 12526710149930277754", "12932741 1 18410853218529779909", "12932764 1 18336840710134795687", "14128692 85 17970927569506258662", "14648413 74 18261678077669040461", "16945 1 18262811772962396854", "17841504 4 18270961250047171515", "17990270 104 18335417950240479819", "19973954 147 18409449159334917013", "20511035 2 18200018547973026397", "20653091 64 18341621377785842258", "21028194 46 18198057182527521472", "21130352 189 18122616163361395221", "21501502 16 18408889520753528781", "21524375 3 17983012546720383744", "23552423 10 18333456438966521015", "2748010 2 18408884027516685677", "29004967 10 17986955133292708142", "5084963 1 18342183322527116009", "528886 8 16589451682107618511", "5493415 88 18338797801850756618", "81228 2 17264697906637863538" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 23522, 10, -2 }, { 4, 10, 0 }, { 205, 10, -2 }, { 115, 10, -2 }, { 245, 10, -2 }, { 11, 10, -2 }, { -11, 10, -2 }, { -6, 10, -1 }, { 9, 10, -2 }, { -46, 10, -2 }, { -6, 10, -2 }, { -26, 10, -2 }, { 15, 10, -2 }, { 58, 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 { 460372, 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 { 1424, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 40, 37, 31, 39, 14, 27, 28, 34, 23, 24, 32, 29, 16, 17, 22, 33, 36, 38, 21, 20, 26, 35, 10, 30, 13, 18, 25, 12, 15, 9, 6, 8, 19, 2, 5, 7, 4, 11, 3 } } } } }, 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 { "5", "1 -0.65", "2 -0.57", "3 0.05", "30 0.5", "9 0.67" } }, { 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 { 48, 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 { "6", "1 1 acceptor", "1 11 hydrophobe", "1 12 hydrophobe", "1 2 acceptor", "3 1 2 9 anion", "4 3 4 5 6 rings" } } }, count { heavy-atom 12, 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 1 } } }