PC-Compounds ::= { { id { id cid 51529106 }, 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 }, element { s, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 11, 7, 8, 11, 11, 12, 34, 6, 7, 9, 20, 6, 8, 10, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 13, 35, 36, 14, 37, 38, 15, 16, 17, 39, 18, 40, 19, 41, 19, 42, 43 }, order { 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, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 6, top 9, bottom 7, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 6, top 10, bottom 8, below 21, 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 }, conformers { { x { { 12505, 10, -4 }, { 17915, 10, -4 }, { -3434, 10, -4 }, { 4002, 10, -3 }, { 21087, 10, -4 }, { 36282, 10, -4 }, { 32214, 10, -4 }, { 13779, 10, -4 }, { 55059, 10, -4 }, { 15647, 10, -4 }, { 885, 10, -3 }, { -14409, 10, -4 }, { -23586, 10, -4 }, { -29685, 10, -4 }, { -41898, 10, -4 }, { -23108, 10, -4 }, { -47535, 10, -4 }, { -28745, 10, -4 }, { -40959, 10, -4 }, { 37377, 10, -4 }, { 19167, 10, -4 }, { 39978, 10, -4 }, { 41333, 10, -4 }, { 34775, 10, -4 }, { 3523, 10, -3 }, { 16153, 10, -4 }, { 3, 10, -1 }, { 58351, 10, -4 }, { 60635, 10, -4 }, { 57767, 10, -4 }, { 16504, 10, -4 }, { 21037, 10, -4 }, { 5072, 10, -4 }, { -4868, 10, -4 }, { -10774, 10, -4 }, { -20056, 10, -4 }, { -18173, 10, -4 }, { -31603, 10, -4 }, { -47107, 10, -4 }, { -13626, 10, -4 }, { -57042, 10, -4 }, { -23626, 10, -4 }, { -45347, 10, -4 } }, y { { 25875, 10, -4 }, { 5396, 10, -4 }, { 14595, 10, -4 }, { -255, 10, -3 }, { -19035, 10, -4 }, { -16565, 10, -4 }, { 8241, 10, -4 }, { -7688, 10, -4 }, { -182, 10, -4 }, { -20893, 10, -4 }, { 1469, 10, -3 }, { 23644, 10, -4 }, { 18514, 10, -4 }, { 5079, 10, -4 }, { 4367, 10, -4 }, { -6628, 10, -4 }, { -8053, 10, -4 }, { -19047, 10, -4 }, { -19759, 10, -4 }, { -1925, 10, -4 }, { -28386, 10, -4 }, { -17734, 10, -4 }, { -2423, 10, -3 }, { 18188, 10, -4 }, { 8212, 10, -4 }, { -797, 10, -3 }, { -9237, 10, -4 }, { -639, 10, -4 }, { -7729, 10, -4 }, { 9656, 10, -4 }, { -11792, 10, -4 }, { -28892, 10, -4 }, { -2371, 10, -3 }, { 8231, 10, -4 }, { 33692, 10, -4 }, { 24505, 10, -4 }, { 17815, 10, -4 }, { 25811, 10, -4 }, { 13417, 10, -4 }, { -6205, 10, -4 }, { -8609, 10, -4 }, { -28161, 10, -4 }, { -2943, 10, -3 } }, z { { 10921, 10, -4 }, { -4895, 10, -4 }, { -7099, 10, -4 }, { 2603, 10, -4 }, { -253, 10, -3 }, { -2544, 10, -4 }, { -4996, 10, -4 }, { -9825, 10, -4 }, { 1403, 10, -4 }, { 11666, 10, -4 }, { -97, 10, -3 }, { -4334, 10, -4 }, { 6736, 10, -4 }, { 3569, 10, -4 }, { -3132, 10, -4 }, { 7345, 10, -4 }, { -6057, 10, -4 }, { 442, 10, -3 }, { -228, 10, -3 }, { 13235, 10, -4 }, { -7948, 10, -4 }, { -1282, 10, -3 }, { 3461, 10, -4 }, { -1271, 10, -4 }, { -1556, 10, -3 }, { -20529, 10, -4 }, { -8825, 10, -4 }, { -9033, 10, -4 }, { 7048, 10, -4 }, { 5379, 10, -4 }, { 17677, 10, -4 }, { 16852, 10, -4 }, { 11367, 10, -4 }, { -14863, 10, -4 }, { -1991, 10, -4 }, { -13698, 10, -4 }, { 16251, 10, -4 }, { 8445, 10, -4 }, { -6143, 10, -4 }, { 12631, 10, -4 }, { -11279, 10, -4 }, { 7369, 10, -4 }, { -4557, 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 "0312459200000001" }, { 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 { 494099, 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 { 20297, 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 { "10366900 7 18411138060523532176", "10616163 171 18411705361326407559", "11806522 49 18410293618513783692", "12011746 2 18412259536503283782", "12506688 2 18413393120212412624", "12553582 1 18265354887691620989", "12596599 1 17986972759622161226", "12633257 1 18201732734098577241", "13032168 30 18410581664663746802", "13911882 115 17988651774635130134", "14081887 123 18268701719577151520", "14251745 187 18335421287535564352", "14787075 74 18410014355946448856", "15196674 1 18410294674854296350", "15352361 1 18411138052081329551", "15415430 10 18411417310569974844", "17834072 14 18408322194091354219", "200 152 18272366490743162559", "20261772 1 17918270978336011518", "21267235 1 18337400417351271063", "21673915 165 18410292493353781830", "23402539 116 18334290980987176214", "23557571 272 18130509617735467794", "23559900 14 18339352076155226681", "2871803 45 18334293162687994878", "339767 52 18410562990272901079", "34934 24 18336262340974358183", "463206 1 18052536862000385991", "474229 33 18410292532440841862", "4921388 177 16226339217534606035", "5104073 3 18271240496463214442", "57005193 9 18334010584131613863", "9709674 26 18338805515511689567" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 3849, 10, -1 }, { 975, 10, -2 }, { 286, 10, -2 }, { 97, 10, -2 }, { 51, 10, -2 }, { 59, 10, -2 }, { 11, 10, -2 }, { -37, 10, -1 }, { -62, 10, -2 }, { -43, 10, -2 }, { 49, 10, -2 }, { 6, 10, -2 }, { 3, 10, -2 }, { 3, 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 { 774401, 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 { 2275, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 110, 141, 50, 163, 7, 135, 129, 142, 113, 58, 121, 152, 2, 92, 81, 61, 147, 157, 14, 111, 133, 91, 24, 94, 38, 128, 26, 158, 11, 67, 117, 83, 95, 74, 126, 71, 155, 28, 106, 145, 98, 144, 101, 78, 8, 65, 82, 42, 131, 146, 154, 84, 19, 40, 119, 150, 114, 6, 3, 22, 12, 162, 16, 51, 89, 79, 15, 108, 56, 151, 86, 64, 96, 36, 136, 156, 33, 31, 118, 143, 93, 77, 37, 62, 45, 107, 120, 127, 55, 66, 115, 49, 112, 137, 139, 53, 148, 48, 13, 161, 25, 149, 153, 32, 123, 20, 30, 160, 35, 90, 39, 80, 21, 57, 109, 10, 54, 105, 73, 132, 87, 9, 124, 23, 46, 159, 29, 138, 68, 116, 140, 72, 130, 85, 122, 76, 69, 75, 70, 97, 125, 103, 44, 59, 34, 60, 47, 63, 4, 5, 88, 102, 134, 52, 17, 104, 100, 27, 41, 99, 43 } } } } }, 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 { "20", "1 -0.38", "11 0.5", "12 0.3", "13 0.14", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.66", "3 -0.73", "34 0.37", "39 0.15", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "7 0.3", "8 0.3" } }, { 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 { 62, 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 { "4", "1 1 acceptor", "1 3 donor", "6 14 15 16 17 18 19 rings", "6 2 4 5 6 7 8 rings" } } }, count { heavy-atom 19, 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 } } }