PC-Compounds ::= { { id { id cid 70480438 }, 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 }, element { f, f, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 20, 20, 21, 22, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 16, 18, 23, 26, 47, 26, 10, 11, 13, 9, 12, 34, 15, 19, 39, 10, 14, 27, 28, 29, 12, 30, 31, 32, 33, 16, 18, 35, 36, 37, 16, 17, 21, 23, 21, 20, 22, 24, 25, 38, 40, 23, 26, 41, 42, 43, 44, 45, 46 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 14, below 27, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 10319, 10, -4 }, { 24801, 10, -4 }, { -25677, 10, -4 }, { -52518, 10, -4 }, { -53754, 10, -4 }, { 31125, 10, -4 }, { 58518, 10, -4 }, { -16347, 10, -4 }, { 54057, 10, -4 }, { 41628, 10, -4 }, { 3534, 10, -3 }, { 47927, 10, -4 }, { 17814, 10, -4 }, { 65455, 10, -4 }, { -5866, 10, -4 }, { 7472, 10, -4 }, { -8663, 10, -4 }, { 14913, 10, -4 }, { -29635, 10, -4 }, { -39413, 10, -4 }, { 1666, 10, -4 }, { -33438, 10, -4 }, { -22822, 10, -4 }, { -37773, 10, -4 }, { -375, 10, -2 }, { -4763, 10, -3 }, { 51608, 10, -4 }, { 38101, 10, -4 }, { 44427, 10, -4 }, { 373, 10, -2 }, { 27595, 10, -4 }, { 45608, 10, -4 }, { 51507, 10, -4 }, { 66769, 10, -4 }, { 68486, 10, -4 }, { 74244, 10, -4 }, { 62416, 10, -4 }, { -4976, 10, -3 }, { -14029, 10, -4 }, { -394, 10, -4 }, { -45529, 10, -4 }, { -38781, 10, -4 }, { -28108, 10, -4 }, { -38376, 10, -4 }, { -45193, 10, -4 }, { -27784, 10, -4 }, { -46249, 10, -4 } }, y { { -19917, 10, -4 }, { 2507, 10, -3 }, { 27352, 10, -4 }, { 9125, 10, -4 }, { 11273, 10, -4 }, { -1841, 10, -4 }, { -9463, 10, -4 }, { -11804, 10, -4 }, { -138, 10, -3 }, { 6859, 10, -4 }, { -11031, 10, -4 }, { -18618, 10, -4 }, { 2476, 10, -4 }, { 7781, 10, -4 }, { -2616, 10, -4 }, { -6839, 10, -4 }, { 11074, 10, -4 }, { 16076, 10, -4 }, { -8018, 10, -4 }, { -19472, 10, -4 }, { 20431, 10, -4 }, { 4928, 10, -4 }, { 15465, 10, -4 }, { -28723, 10, -4 }, { -2699, 10, -3 }, { 8803, 10, -4 }, { -8048, 10, -4 }, { 12013, 10, -4 }, { 1441, 10, -3 }, { -5249, 10, -4 }, { -18359, 10, -4 }, { -25638, 10, -4 }, { -24571, 10, -4 }, { -14842, 10, -4 }, { 14603, 10, -4 }, { 1961, 10, -4 }, { 13845, 10, -4 }, { -15875, 10, -4 }, { -21621, 10, -4 }, { 31065, 10, -4 }, { -36467, 10, -4 }, { -23228, 10, -4 }, { -33878, 10, -4 }, { -20245, 10, -4 }, { -34718, 10, -4 }, { -32012, 10, -4 }, { 6848, 10, -4 } }, z { { 984, 10, -4 }, { -3145, 10, -4 }, { -1727, 10, -4 }, { -11817, 10, -4 }, { 10918, 10, -4 }, { -1138, 10, -4 }, { -3418, 10, -4 }, { 1131, 10, -4 }, { 7982, 10, -4 }, { 4291, 10, -4 }, { -11789, 10, -4 }, { -7617, 10, -4 }, { -1077, 10, -4 }, { 12401, 10, -4 }, { 77, 10, -4 }, { 7, 10, -4 }, { -962, 10, -4 }, { -2104, 10, -4 }, { 1199, 10, -4 }, { 2175, 10, -4 }, { -2051, 10, -4 }, { 334, 10, -4 }, { -864, 10, -4 }, { -9798, 10, -4 }, { 15277, 10, -4 }, { 733, 10, -4 }, { 16359, 10, -4 }, { 13317, 10, -4 }, { -3169, 10, -4 }, { -20914, 10, -4 }, { -14285, 10, -4 }, { 49, 10, -3 }, { -16088, 10, -4 }, { -775, 10, -4 }, { 4377, 10, -4 }, { 15388, 10, -4 }, { 21002, 10, -4 }, { 2036, 10, -4 }, { 1863, 10, -4 }, { -2857, 10, -4 }, { -9686, 10, -4 }, { -19227, 10, -4 }, { -9896, 10, -4 }, { 2387, 10, -3 }, { 16376, 10, -4 }, { 15895, 10, -4 }, { -19021, 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 "0433723600000001" }, { 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 { 778158, 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 { 66049, 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 { 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14 18411976975063650240", "23622692 118 18199740522393144287", "3004659 81 18113905961938990276", "335352 9 18409732842188529821", "3383291 50 18336548313526555891", "34934 24 18335976476805081531", "350125 39 18410013273340877300", "4015057 19 18130211749254249385", "4073 2 18408608071879314882", "5104073 3 18337675333480411377", "559249 180 18335134298322147931", "59755656 215 18335981956713716630", "59755656 520 16515684455638122531", "67856867 119 18262237854132513436", "70251023 43 17836640100550161399", "9709674 26 18263931101563878435" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48797, 10, -2 }, { 1361, 10, -2 }, { 282, 10, -2 }, { 1, 10, 0 }, { 104, 10, -1 }, { 5, 10, -1 }, { -12, 10, -2 }, { 223, 10, -2 }, { -211, 10, -2 }, { -254, 10, -2 }, { 16, 10, -2 }, { -3, 10, -2 }, { 35, 10, -2 }, { 104, 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 { 1051398, 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 { 2698, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 2, 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 { "27", "1 -0.19", "10 0.37", "11 0.37", "12 0.27", "13 0.1", "15 0.1", "16 0.19", "17 0.09", "18 0.19", "19 -0.04", "2 -0.19", "20 0.14", "21 -0.15", "22 0.03", "23 0.47", "26 0.71", "3 -0.57", "34 0.36", "39 0.4", "4 -0.65", "40 0.15", "47 0.5", "5 -0.57", "6 -0.84", "7 -0.9", "8 -0.6", "9 0.27" } }, { 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 { 42, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 cation", "1 7 donor", "1 8 cation", "1 8 donor", "3 20 24 25 hydrophobe", "3 4 5 26 anion", "6 13 15 16 17 18 21 rings", "6 6 7 9 10 11 12 rings", "6 8 15 17 19 22 23 rings" } } }, count { heavy-atom 26, 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 13 } } }