PC-Compounds ::= { { id { id cid 7697 }, 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 }, element { cl, o, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12 }, aid2 { 13, 6, 8, 5, 21, 7, 24, 6, 7, 14, 15, 16, 17, 18, 9, 10, 11, 19, 12, 20, 13, 22, 13, 23 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 7, below 14, 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 }, conformers { { x { { -50723, 10, -4 }, { 6065, 10, -4 }, { 33788, 10, -4 }, { 51426, 10, -4 }, { 28811, 10, -4 }, { 15286, 10, -4 }, { 38959, 10, -4 }, { -7179, 10, -4 }, { -11886, 10, -4 }, { -15799, 10, -4 }, { -25377, 10, -4 }, { -29289, 10, -4 }, { -3408, 10, -3 }, { 27829, 10, -4 }, { 1187, 10, -3 }, { 16291, 10, -4 }, { 40616, 10, -4 }, { 35774, 10, -4 }, { -5518, 10, -4 }, { -12108, 10, -4 }, { 34708, 10, -4 }, { -28987, 10, -4 }, { -35953, 10, -4 }, { 54108, 10, -4 } }, y { { 6033, 10, -4 }, { -6995, 10, -4 }, { -10738, 10, -4 }, { 4536, 10, -4 }, { -1336, 10, -4 }, { 3812, 10, -4 }, { 9958, 10, -4 }, { -3956, 10, -4 }, { 8611, 10, -4 }, { -13469, 10, -4 }, { 11705, 10, -4 }, { -10374, 10, -4 }, { 2214, 10, -4 }, { -6777, 10, -4 }, { 11386, 10, -4 }, { 8328, 10, -4 }, { 14975, 10, -4 }, { 17393, 10, -4 }, { 16185, 10, -4 }, { -23282, 10, -4 }, { -6158, 10, -4 }, { 21531, 10, -4 }, { -1787, 10, -3 }, { -2089, 10, -4 } }, z { { -3525, 10, -4 }, { 3757, 10, -4 }, { 7559, 10, -4 }, { -7421, 10, -4 }, { -1989, 10, -4 }, { 2804, 10, -4 }, { -3194, 10, -4 }, { 2057, 10, -4 }, { 5699, 10, -4 }, { -3296, 10, -4 }, { 397, 10, -3 }, { -5026, 10, -4 }, { -1394, 10, -4 }, { -11441, 10, -4 }, { -4371, 10, -4 }, { 12748, 10, -4 }, { 6397, 10, -4 }, { -1056, 10, -3 }, { 10164, 10, -4 }, { -6138, 10, -4 }, { 16089, 10, -4 }, { 6901, 10, -4 }, { -9217, 10, -4 }, { -827, 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 "00001E1100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 356913, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30459, 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 { "10014705 185 18334855056169411525", "13214271 11 17530687623755268739", "13760787 19 18408038528523411378", "14325111 11 18411136926673252010", "14911166 2 18131066043860504085", "14943859 89 18187082849833552299", "14993402 34 18411980265103407997", "15242433 33 18410011035324799342", "15669948 3 18272643584389507782", "15775835 57 18334014986309451516", "18186145 218 18409721893873689300", "187816 3 17632577145856017257", "200 152 14549020970249544549", "20279233 1 16487253279218377142", "20645476 183 18335700589275127887", "20645477 56 18410012143605696797", "20645477 70 18336827485862426246", "20871999 31 18270673290113131239", "21119208 17 18341896302868965092", "23048698 100 18040714736414620978", "23402539 116 17988636389861640165", "23402655 69 18409729547547680324", "23559900 14 17988921210823602696", "449060 50 13767925736935219702", "474 4 17605279678074285628", "58051976 100 18342173405479369335" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2518, 10, -1 }, { 971, 10, -2 }, { 126, 10, -2 }, { 77, 10, -2 }, { 514, 10, -2 }, { 12, 10, -2 }, { 0, 10, 0 }, { -202, 10, -2 }, { 223, 10, -2 }, { -4, 10, -1 }, { -2, 10, -2 }, { 18, 10, -2 }, { 0, 10, 0 }, { -53, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 501963, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1499, 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, 16, 35, 2, 40, 9, 38, 10, 24, 3, 20, 39, 32, 17, 7, 13, 6, 28, 27, 12, 37, 22, 4, 21, 15, 8, 23, 31, 14, 33, 5, 30, 19, 26, 25, 11, 36, 18, 29, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.18", "19 0.15", "2 -0.36", "20 0.15", "21 0.4", "22 0.15", "23 0.15", "24 0.4", "3 -0.68", "4 -0.68", "5 0.28", "6 0.28", "7 0.28", "8 0.08", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 13, 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 1 } } }