PC-Compounds ::= { { id { id cid 60158113 }, 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 }, element { s, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27 }, aid2 { 24, 25, 15, 26, 12, 15, 20, 11, 12, 19, 20, 21, 22, 9, 10, 11, 15, 12, 14, 28, 13, 29, 30, 17, 16, 31, 32, 20, 33, 34, 18, 35, 36, 18, 37, 38, 39, 23, 40, 41, 24, 42, 43, 25, 44, 45, 27, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 11, bottom 10, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 12, bottom 14, below 28, parity clockwise, 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 }, conformers { { x { { -63828, 10, -4 }, { 105, 10, -4 }, { 716, 10, -4 }, { 19271, 10, -4 }, { -21597, 10, -4 }, { 20742, 10, -4 }, { -36126, 10, -4 }, { 1211, 10, -3 }, { 671, 10, -4 }, { 11268, 10, -4 }, { 2453, 10, -3 }, { 6935, 10, -4 }, { 21508, 10, -4 }, { -12208, 10, -4 }, { 11177, 10, -4 }, { 35873, 10, -4 }, { 3729, 10, -3 }, { 42074, 10, -4 }, { 30011, 10, -4 }, { -23668, 10, -4 }, { -39121, 10, -4 }, { -47727, 10, -4 }, { 32634, 10, -4 }, { -47878, 10, -4 }, { -57544, 10, -4 }, { -2009, 10, -4 }, { 44792, 10, -4 }, { -1406, 10, -4 }, { 1287, 10, -4 }, { 12126, 10, -4 }, { 20889, 10, -4 }, { 18732, 10, -4 }, { -11254, 10, -4 }, { -15316, 10, -4 }, { 41897, 10, -4 }, { 36471, 10, -4 }, { 45403, 10, -4 }, { 40831, 10, -4 }, { 52903, 10, -4 }, { 25212, 10, -4 }, { 39064, 10, -4 }, { -44076, 10, -4 }, { -30003, 10, -4 }, { -44493, 10, -4 }, { -52457, 10, -4 }, { 24153, 10, -4 }, { -49906, 10, -4 }, { -42861, 10, -4 }, { -52787, 10, -4 }, { -66076, 10, -4 }, { -11159, 10, -4 }, { 6353, 10, -4 }, { -3282, 10, -4 }, { 46069, 10, -4 }, { 53615, 10, -4 } }, y { { -7529, 10, -4 }, { -20699, 10, -4 }, { 26989, 10, -4 }, { -10432, 10, -4 }, { 13875, 10, -4 }, { 14685, 10, -4 }, { 7191, 10, -4 }, { -7264, 10, -4 }, { 2958, 10, -4 }, { -18556, 10, -4 }, { 1369, 10, -4 }, { 16516, 10, -4 }, { -29859, 10, -4 }, { 999, 10, -4 }, { -12814, 10, -4 }, { -25697, 10, -4 }, { -2793, 10, -4 }, { -1698, 10, -3 }, { 25805, 10, -4 }, { 7951, 10, -4 }, { -743, 10, -4 }, { 13699, 10, -4 }, { 28779, 10, -4 }, { -12747, 10, -4 }, { 3439, 10, -4 }, { -2664, 10, -3 }, { 28498, 10, -4 }, { 2834, 10, -4 }, { -2313, 10, -3 }, { -14242, 10, -4 }, { -34666, 10, -4 }, { -37571, 10, -4 }, { 4721, 10, -4 }, { -9468, 10, -4 }, { -34834, 10, -4 }, { -20709, 10, -4 }, { 4425, 10, -4 }, { -21513, 10, -4 }, { -1672, 10, -3 }, { 34626, 10, -4 }, { 24006, 10, -4 }, { 5841, 10, -4 }, { -4323, 10, -4 }, { 20291, 10, -4 }, { 20071, 10, -4 }, { 31477, 10, -4 }, { -18589, 10, -4 }, { -19316, 10, -4 }, { -2747, 10, -4 }, { 8518, 10, -4 }, { -32601, 10, -4 }, { -3322, 10, -3 }, { -18868, 10, -4 }, { 3083, 10, -3 }, { 2595, 10, -3 } }, z { { -2264, 10, -4 }, { -1125, 10, -3 }, { 2812, 10, -4 }, { -19054, 10, -4 }, { 16069, 10, -4 }, { 3866, 10, -4 }, { -796, 10, -4 }, { 3844, 10, -4 }, { 6421, 10, -4 }, { 14301, 10, -4 }, { 444, 10, -3 }, { 3917, 10, -4 }, { 13177, 10, -4 }, { -1462, 10, -4 }, { -10192, 10, -4 }, { 16084, 10, -4 }, { 5008, 10, -4 }, { 5231, 10, -4 }, { 2937, 10, -4 }, { 5447, 10, -4 }, { -12776, 10, -4 }, { 5322, 10, -4 }, { -11451, 10, -4 }, { -9367, 10, -4 }, { 1086, 10, -3 }, { -24097, 10, -4 }, { -17028, 10, -4 }, { 17223, 10, -4 }, { 13932, 10, -4 }, { 24374, 10, -4 }, { 3346, 10, -4 }, { 2048, 10, -3 }, { -1171, 10, -3 }, { -1237, 10, -4 }, { 16912, 10, -4 }, { 25838, 10, -4 }, { 5021, 10, -4 }, { -467, 10, -3 }, { 7033, 10, -4 }, { 7354, 10, -4 }, { 8808, 10, -4 }, { -20018, 10, -4 }, { -17593, 10, -4 }, { 13447, 10, -4 }, { -225, 10, -3 }, { -17698, 10, -4 }, { -18396, 10, -4 }, { -2182, 10, -4 }, { 18545, 10, -4 }, { 15461, 10, -4 }, { -23613, 10, -4 }, { -26642, 10, -4 }, { -31693, 10, -4 }, { -27541, 10, -4 }, { -11262, 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 "0395F0A100000001" }, { 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 { 614105, 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 { 3555, 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 { "10759866 29 18337104691256295655", "107951 10 17972903607224256492", "11763715 3 17539423024737801874", "12236239 1 18202561761613014657", "12422481 6 17272550743064314638", "12597179 24 17750238178219215192", "12616971 3 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18260829353571525656", "5104073 3 18272649052673640971", "6669772 16 18262527008705298012", "9999458 23 18113901563575896194" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52606, 10, -2 }, { 1109, 10, -2 }, { 352, 10, -2 }, { 172, 10, -2 }, { 1743, 10, -2 }, { 35, 10, -2 }, { 76, 10, -2 }, { 144, 10, -2 }, { -2, 10, -1 }, { -514, 10, -2 }, { 34, 10, -2 }, { -4, 10, -1 }, { -81, 10, -2 }, { -27, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1085332, 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 { 3029, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 25, 32, 22, 10, 27, 23, 34, 28, 18, 13, 35, 29, 20, 4, 31, 16, 24, 11, 26, 14, 21, 7, 12, 30, 6, 5, 17, 3, 19, 2, 33, 15, 9, 8 } } } } }, 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 { "28", "1 -0.46", "11 -0.03", "12 0.57", "14 0.06", "15 0.66", "17 -0.29", "18 0.14", "19 0.44", "2 -0.43", "20 0.57", "21 0.3", "22 0.3", "23 -0.29", "24 0.23", "25 0.23", "26 0.28", "27 -0.3", "3 -0.57", "37 0.15", "4 -0.57", "46 0.15", "5 -0.57", "54 0.15", "55 0.15", "6 -0.47", "7 -0.66", "8 0.2", "9 0.06" } }, { 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 { 94, 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 { "7", "1 27 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 6 8 9 11 12 rings", "6 1 7 21 22 24 25 rings", "7 8 10 11 13 16 17 18 rings" } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }