PC-Compounds ::= { { id { id cid 51687197 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, element { o, o, o, n, n, n, n, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 22, 27, 24, 28, 25, 29, 10, 11, 12, 13, 14, 17, 8, 16, 21, 9, 16, 9, 13, 30, 31, 14, 32, 33, 15, 16, 34, 35, 36, 37, 38, 18, 19, 20, 39, 40, 22, 41, 23, 42, 26, 43, 25, 44, 45, 24, 24, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 16, bottom 15, below 34, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -30742, 10, -4 }, { -35323, 10, -4 }, { -26074, 10, -4 }, { 14936, 10, -4 }, { 42747, 10, -4 }, { -6201, 10, -4 }, { -4865, 10, -4 }, { -9768, 10, -4 }, { -8929, 10, -4 }, { 19189, 10, -4 }, { 24071, 10, -4 }, { 1191, 10, -4 }, { 33605, 10, -4 }, { 38492, 10, -4 }, { -86, 10, -2 }, { -3234, 10, -4 }, { 56486, 10, -4 }, { -15278, 10, -4 }, { -10906, 10, -4 }, { 62663, 10, -4 }, { -5912, 10, -4 }, { -24264, 10, -4 }, { -19889, 10, -4 }, { -26569, 10, -4 }, { -19845, 10, -4 }, { 67107, 10, -4 }, { -27816, 10, -4 }, { -3711, 10, -3 }, { -39161, 10, -4 }, { 13022, 10, -4 }, { 18411, 10, -4 }, { 23602, 10, -4 }, { 21616, 10, -4 }, { 991, 10, -4 }, { 36351, 10, -4 }, { 34076, 10, -4 }, { 39339, 10, -4 }, { 44969, 10, -4 }, { 62716, 10, -4 }, { 57093, 10, -4 }, { -13115, 10, -4 }, { -5705, 10, -4 }, { 63609, 10, -4 }, { -1291, 10, -4 }, { 598, 10, -4 }, { -21157, 10, -4 }, { -19047, 10, -4 }, { -2597, 10, -3 }, { 66423, 10, -4 }, { 71512, 10, -4 }, { -17324, 10, -4 }, { -30831, 10, -4 }, { -33839, 10, -4 }, { -41368, 10, -4 }, { -27851, 10, -4 }, { -44399, 10, -4 }, { -43474, 10, -4 }, { -45506, 10, -4 }, { -38793, 10, -4 } }, y { { 26123, 10, -4 }, { 36483, 10, -4 }, { -21505, 10, -4 }, { -2537, 10, -4 }, { 1586, 10, -4 }, { -30613, 10, -4 }, { -20323, 10, -4 }, { -39705, 10, -4 }, { -33356, 10, -4 }, { 891, 10, -3 }, { -13867, 10, -4 }, { -6353, 10, -4 }, { 12912, 10, -4 }, { -9872, 10, -4 }, { 5141, 10, -4 }, { -18841, 10, -4 }, { 5406, 10, -4 }, { 1048, 10, -3 }, { 10333, 10, -4 }, { 13499, 10, -4 }, { -33932, 10, -4 }, { 21011, 10, -4 }, { 20865, 10, -4 }, { 26204, 10, -4 }, { -34177, 10, -4 }, { 26025, 10, -4 }, { 20244, 10, -4 }, { 4121, 10, -3 }, { -21353, 10, -4 }, { 17753, 10, -4 }, { 6642, 10, -4 }, { -17616, 10, -4 }, { -22208, 10, -4 }, { -8621, 10, -4 }, { 21229, 10, -4 }, { 16643, 10, -4 }, { -759, 10, -3 }, { -18488, 10, -4 }, { -3592, 10, -4 }, { 10532, 10, -4 }, { 6089, 10, -4 }, { 6422, 10, -4 }, { 8818, 10, -4 }, { -43836, 10, -4 }, { -26995, 10, -4 }, { 24412, 10, -4 }, { -36504, 10, -4 }, { -41899, 10, -4 }, { 31157, 10, -4 }, { 31351, 10, -4 }, { 21689, 10, -4 }, { 9722, 10, -4 }, { 25527, 10, -4 }, { 33478, 10, -4 }, { 45426, 10, -4 }, { 49371, 10, -4 }, { -11444, 10, -4 }, { -28778, 10, -4 }, { -23256, 10, -4 } }, z { { -17169, 10, -4 }, { 8212, 10, -4 }, { -16019, 10, -4 }, { 4282, 10, -4 }, { -2458, 10, -4 }, { 2485, 10, -4 }, { 21527, 10, -4 }, { 11664, 10, -4 }, { 23291, 10, -4 }, { -3865, 10, -4 }, { 2358, 10, -4 }, { 1101, 10, -4 }, { -541, 10, -4 }, { 5671, 10, -4 }, { 2974, 10, -4 }, { 8582, 10, -4 }, { 742, 10, -4 }, { -8047, 10, -4 }, { 15713, 10, -4 }, { -10243, 10, -4 }, { -11521, 10, -4 }, { -6329, 10, -4 }, { 17431, 10, -4 }, { 641, 10, -3 }, { -17711, 10, -4 }, { -8713, 10, -4 }, { -29831, 10, -4 }, { 21551, 10, -4 }, { -21548, 10, -4 }, { -1924, 10, -4 }, { -14589, 10, -4 }, { -7958, 10, -4 }, { 9024, 10, -4 }, { -9607, 10, -4 }, { -7134, 10, -4 }, { 9783, 10, -4 }, { 16385, 10, -4 }, { 364, 10, -3 }, { 1674, 10, -4 }, { 10434, 10, -4 }, { -17724, 10, -4 }, { 24413, 10, -4 }, { -20011, 10, -4 }, { -12403, 10, -4 }, { -16861, 10, -4 }, { 27601, 10, -4 }, { -28392, 10, -4 }, { -12902, 10, -4 }, { 815, 10, -4 }, { -17069, 10, -4 }, { -32627, 10, -4 }, { -30203, 10, -4 }, { -37297, 10, -4 }, { 28037, 10, -4 }, { 25612, 10, -4 }, { 21129, 10, -4 }, { -19899, 10, -4 }, { -16612, 10, -4 }, { -32317, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0314AF1D00000001" }, { 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 { 81243, 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 { 50754, 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 { "11101153 10 17612889492930112420", "11115154 58 17982157127101645543", "12160290 23 18264190556132408697", "12788726 201 18340757251836013850", "13140716 1 17904217162438132322", "14068700 675 18053092106718564548", "14856354 85 15192232095051075386", "15463212 79 18262225651787059560", "21120745 212 17685248309481203836", "22907989 373 18191317176401865358", "23419403 2 16270210869190805139", "23558518 356 18408329873588403218", "27425 322 17916032252208297852", "283562 15 18409447011988614147", "3380486 145 17622442066292783498", "376196 1 17025979745813259100", "38695281 34 17839462185223987155", "394222 165 17978231552139763547", "474 4 18051979125625195664", "484985 159 13686308988505202028", "5104073 3 18187364381494606184", "59755656 520 18342462491301860044", "633830 44 18054514603818209996", "81228 2 18192422180955248259" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54931, 10, -2 }, { 1003, 10, -2 }, { 559, 10, -2 }, { 231, 10, -2 }, { 2293, 10, -2 }, { 135, 10, -2 }, { 43, 10, -2 }, { -937, 10, -2 }, { 417, 10, -2 }, { -736, 10, -2 }, { -11, 10, -1 }, { -306, 10, -2 }, { 3, 10, -2 }, { -266, 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 { 1135966, 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 { 3157, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 30, 28, 25, 27, 22, 29, 23, 32, 26, 6, 17, 21, 24, 19, 20, 33, 31, 18, 14, 15, 4, 9, 11, 16, 12, 5, 8, 2, 10, 13, 7, 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 { "34", "1 -0.36", "10 0.27", "11 0.27", "12 0.59", "13 0.27", "14 0.27", "15 -0.14", "16 0.01", "17 0.41", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.29", "21 0.26", "22 0.08", "23 -0.15", "24 0.08", "25 0.28", "26 -0.3", "27 0.28", "28 0.28", "29 0.28", "3 -0.56", "4 -0.81", "41 0.15", "42 0.15", "43 0.15", "46 0.15", "49 0.15", "5 -0.81", "50 0.15", "6 0.31", "7 -0.34", "8 -0.42" } }, { 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 { 112, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 26 hydrophobe", "1 3 acceptor", "1 4 cation", "1 5 cation", "3 6 7 16 cation", "5 6 7 8 9 16 rings", "6 15 18 19 22 23 24 rings", "6 4 5 10 11 13 14 rings" } } }, count { heavy-atom 29, 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 1 } } }