PC-Compounds ::= { { id { id cid 275781 }, 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 }, element { o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 20 }, aid2 { 10, 13, 11, 28, 12, 29, 14, 31, 9, 34, 10, 15, 16, 15, 20, 19, 20, 19, 33, 11, 21, 12, 22, 13, 23, 14, 24, 25, 26, 17, 18, 27, 18, 19, 30, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 1, top 6, bottom 11, below 21, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 12, below 22, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 13, below 23, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 14, below 24, 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 }, conformers { { x { { 22291, 10, -4 }, { 15571, 10, -4 }, { 43442, 10, -4 }, { 40525, 10, -4 }, { -58027, 10, -4 }, { 531, 10, -4 }, { -14639, 10, -4 }, { -37944, 10, -4 }, { -44686, 10, -4 }, { 13085, 10, -4 }, { 20079, 10, -4 }, { 34467, 10, -4 }, { 35477, 10, -4 }, { 39935, 10, -4 }, { -11973, 10, -4 }, { -541, 10, -4 }, { -21209, 10, -4 }, { -13887, 10, -4 }, { -34612, 10, -4 }, { -27888, 10, -4 }, { 10844, 10, -4 }, { 18801, 10, -4 }, { 36255, 10, -4 }, { 42187, 10, -4 }, { 49874, 10, -4 }, { 32823, 10, -4 }, { 8181, 10, -4 }, { 21197, 10, -4 }, { 52457, 10, -4 }, { -17842, 10, -4 }, { 43352, 10, -4 }, { -30891, 10, -4 }, { -4232, 10, -3 }, { -6044, 10, -3 } }, y { { -5581, 10, -4 }, { 24533, 10, -4 }, { 1251, 10, -3 }, { -25998, 10, -4 }, { -7821, 10, -4 }, { -2266, 10, -4 }, { 1566, 10, -3 }, { 10065, 10, -4 }, { -11095, 10, -4 }, { 4241, 10, -4 }, { 112, 10, -2 }, { 10925, 10, -4 }, { -2626, 10, -4 }, { -14134, 10, -4 }, { 3277, 10, -4 }, { -15014, 10, -4 }, { -6104, 10, -4 }, { -17655, 10, -4 }, { -2277, 10, -4 }, { 18158, 10, -4 }, { 11191, 10, -4 }, { 5924, 10, -4 }, { 19067, 10, -4 }, { -2022, 10, -4 }, { -12307, 10, -4 }, { -15825, 10, -4 }, { -21194, 10, -4 }, { 28722, 10, -4 }, { 11865, 10, -4 }, { -26919, 10, -4 }, { -33162, 10, -4 }, { 27978, 10, -4 }, { -20375, 10, -4 }, { -8398, 10, -4 } }, z { { 10857, 10, -4 }, { -7405, 10, -4 }, { -11933, 10, -4 }, { 4627, 10, -4 }, { -5125, 10, -4 }, { 2098, 10, -4 }, { 7589, 10, -4 }, { 3312, 10, -4 }, { -5437, 10, -4 }, { 5763, 10, -4 }, { -5812, 10, -4 }, { -1132, 10, -4 }, { 5804, 10, -4 }, { -3128, 10, -4 }, { 3082, 10, -4 }, { -2891, 10, -4 }, { -1362, 10, -4 }, { -5125, 10, -4 }, { -1119, 10, -4 }, { 7336, 10, -4 }, { 1395, 10, -3 }, { -15338, 10, -4 }, { 6003, 10, -4 }, { 1445, 10, -3 }, { -7319, 10, -4 }, { -11275, 10, -4 }, { -4529, 10, -4 }, { -14141, 10, -4 }, { -8344, 10, -4 }, { -9058, 10, -4 }, { -1308, 10, -4 }, { 10828, 10, -4 }, { -8708, 10, -4 }, { -14526, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0004354500000001" }, { 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 { 456543, 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 { 71328, 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 { "10062212 137 18201714012241116567", "12107183 9 17835522618024241474", "12236239 1 18335135401543141704", "12403259 226 18343011173437396561", "12670545 47 15430042079733792993", "13533116 47 18412260644694841515", "13581323 91 18131347518330728184", "13583140 156 17458348597711434945", "13690532 89 18411978044452322147", "13760787 5 18409451392960211785", "13862211 1 18130498730595181527", "15196674 1 18413388709359900001", "15442244 35 18338800014059289080", "15536298 74 18413388722603355146", "16752209 62 18272365378235902059", "17349148 13 18273493464202204511", "17492 89 18410857693596454730", "17804303 29 18130223761939659506", "17862501 102 18342735191781398843", "1813 80 17677329395442554318", "18186145 218 17748824107307411187", "19422 9 18409450258798805834", "200 152 18412820300961818941", "20510252 161 17989207044838736713", "20612939 158 17967820453299813694", "20645476 183 18338803436826724206", "20645477 70 18261108561069306530", "21267235 1 18412832369292887194", "2255824 54 18113901542338722738", "23366157 5 18120663426706076791", "23402539 116 18059847385926721151", "23463225 33 18339080389476944618", "23557571 272 16917082052813987829", "23559900 14 18128530647171868800", "23598291 2 18335705992385898376", "312423 11 18410303492485335275", "3286 77 18060410305161542448", "3545911 37 18336828696926574492", "474 4 17678181697021265932", "5104073 3 18343302543923396595", "537710 114 18341894142927728545", "633830 44 17749394723782769657", "7364860 26 18341891956895025968", "74978 22 18337113466111520168", "7832392 63 18410296947430196028", "9709674 26 18272094889585685206", "9981440 41 17471288926100493640" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36232, 10, -2 }, { 944, 10, -2 }, { 219, 10, -2 }, { 88, 10, -2 }, { 367, 10, -2 }, { 5, 10, -2 }, { -1, 10, -2 }, { 195, 10, -2 }, { -116, 10, -2 }, { -98, 10, -2 }, { -13, 10, -2 }, { -39, 10, -2 }, { -14, 10, -2 }, { -132, 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 { 785125, 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 { 1962, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 238, 230, 196, 255, 186, 246, 222, 84, 60, 233, 57, 85, 258, 126, 263, 152, 29, 249, 82, 227, 207, 79, 40, 160, 19, 251, 25, 81, 182, 261, 260, 149, 125, 94, 104, 88, 241, 211, 240, 95, 23, 161, 137, 250, 244, 245, 163, 124, 136, 151, 87, 45, 147, 226, 259, 197, 133, 10, 113, 7, 253, 107, 153, 99, 239, 5, 167, 100, 210, 234, 171, 6, 223, 76, 243, 256, 111, 33, 134, 155, 112, 169, 143, 231, 58, 179, 174, 26, 89, 135, 17, 20, 237, 21, 221, 91, 71, 219, 183, 48, 120, 32, 72, 41, 204, 229, 4, 130, 131, 157, 212, 194, 156, 13, 127, 52, 16, 202, 158, 232, 213, 106, 28, 247, 215, 37, 108, 165, 50, 22, 199, 49, 118, 36, 63, 44, 77, 218, 159, 54, 173, 102, 201, 175, 11, 78, 172, 83, 148, 166, 24, 209, 39, 200, 47, 206, 14, 92, 117, 140, 262, 55, 51, 208, 198, 8, 193, 257, 115, 121, 216, 75, 30, 86, 27, 188, 224, 141, 43, 34, 192, 252, 178, 61, 146, 217, 62, 53, 3, 205, 119, 46, 42, 38, 235, 129, 142, 164, 90, 2, 96, 31, 177, 74, 123, 66, 191, 176, 59, 101, 35, 116, 9, 67, 64, 162, 114, 203, 138, 180, 56, 68, 236, 168, 248, 144, 220, 93, 98, 97, 242, 12, 80, 181, 103, 228, 254, 190, 214, 170, 18, 109, 195, 69, 128, 105, 154, 122, 150, 15, 225, 184, 73, 139, 189, 145, 185, 132, 187, 70, 110, 65 } } } } }, 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 -0.56", "10 0.54", "11 0.28", "12 0.28", "13 0.28", "14 0.28", "15 0.11", "16 -0.3", "18 -0.15", "19 0.41", "2 -0.68", "20 0.47", "27 0.15", "28 0.4", "29 0.4", "3 -0.68", "30 0.15", "31 0.4", "32 0.15", "33 0.4", "34 0.4", "4 -0.68", "5 -0.38", "6 0.05", "7 -0.57", "8 -0.62", "9 -0.52" } }, { 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 { 4, 10, 0 } }, { 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 anion", "1 9 donor", "3 6 7 15 cation", "3 7 8 20 cation", "5 1 10 11 12 13 rings", "5 6 15 16 17 18 rings", "6 7 8 15 17 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }