PC-Compounds ::= { { id { id cid 441314 }, 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 }, element { o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14 }, aid2 { 8, 25, 9, 26, 10, 29, 12, 30, 14, 31, 7, 11, 13, 8, 12, 15, 9, 16, 10, 17, 11, 18, 19, 20, 21, 22, 14, 23, 24, 27, 28 }, order { 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 } }, stereo { tetrahedral { center 7, above 6, top 8, bottom 12, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 9, bottom 7, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 8, bottom 10, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 11, bottom 9, below 18, 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 }, conformers { { x { { 27022, 10, -4 }, { 19873, 10, -4 }, { 1643, 10, -4 }, { 17957, 10, -4 }, { -40033, 10, -4 }, { -828, 10, -3 }, { 521, 10, -3 }, { 13583, 10, -4 }, { 14229, 10, -4 }, { 344, 10, -4 }, { -7383, 10, -4 }, { 4735, 10, -4 }, { -17405, 10, -4 }, { -31496, 10, -4 }, { 10536, 10, -4 }, { 963, 10, -3 }, { 20932, 10, -4 }, { -5212, 10, -4 }, { -17041, 10, -4 }, { -2162, 10, -4 }, { -1214, 10, -4 }, { 734, 10, -4 }, { -14133, 10, -4 }, { -18101, 10, -4 }, { 26897, 10, -4 }, { 20045, 10, -4 }, { -35324, 10, -4 }, { -32279, 10, -4 }, { -7325, 10, -4 }, { 21365, 10, -4 }, { -48991, 10, -4 } }, y { { -7143, 10, -4 }, { 19814, 10, -4 }, { 31484, 10, -4 }, { -30105, 10, -4 }, { -413, 10, -3 }, { -4497, 10, -4 }, { -10183, 10, -4 }, { -2273, 10, -4 }, { 12617, 10, -4 }, { 1833, 10, -3 }, { 9613, 10, -4 }, { -25176, 10, -4 }, { -6331, 10, -4 }, { -202, 10, -3 }, { -9473, 10, -4 }, { -351, 10, -3 }, { 14245, 10, -4 }, { 19423, 10, -4 }, { 1413, 10, -3 }, { 10033, 10, -4 }, { -30754, 10, -4 }, { -27102, 10, -4 }, { -1077, 10, -4 }, { -16891, 10, -4 }, { -16008, 10, -4 }, { 2922, 10, -3 }, { -7846, 10, -4 }, { 8613, 10, -4 }, { 3492, 10, -3 }, { -29134, 10, -4 }, { -1475, 10, -4 } }, z { { 4921, 10, -4 }, { 1219, 10, -3 }, { -7015, 10, -4 }, { -2439, 10, -4 }, { 11142, 10, -4 }, { -757, 10, -3 }, { -5522, 10, -4 }, { 4769, 10, -4 }, { 1209, 10, -4 }, { -1608, 10, -4 }, { -11533, 10, -4 }, { -223, 10, -3 }, { 3711, 10, -4 }, { -26, 10, -4 }, { -15129, 10, -4 }, { 14927, 10, -4 }, { -7324, 10, -4 }, { 778, 10, -3 }, { -13972, 10, -4 }, { -21211, 10, -4 }, { -9538, 10, -4 }, { 7764, 10, -4 }, { 1276, 10, -3 }, { 6543, 10, -4 }, { 8902, 10, -4 }, { 9723, 10, -4 }, { -8473, 10, -4 }, { -2363, 10, -4 }, { -8544, 10, -4 }, { -11494, 10, -4 }, { 8444, 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 "0006BBE200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 29823, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60934, 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 { "10219947 1 18409728495385979859", "11471102 22 18409735049511517531", "12423570 1 15542029198717361284", "14817 1 16445557547540292461", "15490181 8 17836369624124398383", "15501101 241 18335989700872125487", "15502708 68 18340203098027901027", "15775835 57 17702952590019327857", "161256 15 18269558234666232502", "16945 1 18271796904580056583", "193761 8 18050844412519099900", "20871998 22 18265057942147913971", "21061003 4 18341043017442419930", "23559900 14 16828677719096905046", "2748010 2 18264181708758696300", "3250762 1 17905603307335316180", "53812653 11 18341898532136443918", "53812654 25 15097875610216130056", "81228 2 17473840424209635871" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25379, 10, -2 }, { 383, 10, -2 }, { 307, 10, -2 }, { 98, 10, -2 }, { 4, 10, 0 }, { 8, 10, -2 }, { 3, 10, -2 }, { 73, 10, -2 }, { 168, 10, -2 }, { -202, 10, -2 }, { -48, 10, -2 }, { 16, 10, -2 }, { -25, 10, -2 }, { 48, 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 { 499927, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 15, 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 { 2, 9, 6, 1, 10, 4, 7, 3, 8, 5 } } } } }, 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 -0.68", "10 0.28", "11 0.27", "12 0.28", "13 0.27", "14 0.28", "2 -0.68", "25 0.4", "26 0.4", "29 0.4", "3 -0.68", "30 0.4", "31 0.4", "4 -0.68", "5 -0.68", "6 -0.81", "7 0.27", "8 0.28", "9 0.28" } }, { 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 { 42, 10, -1 } }, { 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 cation", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 14, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }