PC-Compounds ::= { { id { id cid 656604 }, 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 }, element { s, s, o, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12 }, aid2 { 7, 24, 12, 25, 9, 13, 26, 13, 8, 9, 15, 9, 10, 11, 12, 13, 14, 16, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 12, bottom 13, below 14, 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 }, conformers { { x { { -24146, 10, -4 }, { 22564, 10, -4 }, { -12085, 10, -4 }, { 18856, 10, -4 }, { 34865, 10, -4 }, { 54, 10, -3 }, { -2398, 10, -3 }, { 1343, 10, -3 }, { -11413, 10, -4 }, { -36636, 10, -4 }, { -24088, 10, -4 }, { 18518, 10, -4 }, { 23574, 10, -4 }, { 1207, 10, -3 }, { 382, 10, -4 }, { -36984, 10, -4 }, { -36998, 10, -4 }, { -4576, 10, -3 }, { -23366, 10, -4 }, { -33331, 10, -4 }, { -15685, 10, -4 }, { 11072, 10, -4 }, { 27637, 10, -4 }, { -13424, 10, -4 }, { 10246, 10, -4 }, { 2553, 10, -3 } }, y { { -18843, 10, -4 }, { 19588, 10, -4 }, { 6745, 10, -4 }, { -17353, 10, -4 }, { -9578, 10, -4 }, { -465, 10, -4 }, { -817, 10, -4 }, { 1743, 10, -4 }, { 2256, 10, -4 }, { 251, 10, -3 }, { 6997, 10, -4 }, { 15991, 10, -4 }, { -8776, 10, -4 }, { 332, 10, -4 }, { -4083, 10, -4 }, { 13203, 10, -4 }, { -2913, 10, -4 }, { 148, 10, -4 }, { 17768, 10, -4 }, { 5278, 10, -4 }, { 4406, 10, -4 }, { 23317, 10, -4 }, { 17693, 10, -4 }, { -19115, 10, -4 }, { 17492, 10, -4 }, { -24094, 10, -4 } }, z { { 5776, 10, -4 }, { 14079, 10, -4 }, { -17483, 10, -4 }, { 7859, 10, -4 }, { -6186, 10, -4 }, { 464, 10, -4 }, { 2291, 10, -4 }, { -567, 10, -3 }, { -6035, 10, -4 }, { -5729, 10, -4 }, { 15473, 10, -4 }, { -3337, 10, -4 }, { -1502, 10, -4 }, { -16472, 10, -4 }, { 9944, 10, -4 }, { -8149, 10, -4 }, { -15255, 10, -4 }, { -126, 10, -4 }, { 13538, 10, -4 }, { 21113, 10, -4 }, { 22007, 10, -4 }, { -6629, 10, -4 }, { -9159, 10, -4 }, { 13818, 10, -4 }, { 18957, 10, -4 }, { 10357, 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 "000A04DC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 275693, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30505, 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 { "12500047 106 18259981561560801711", "12932764 1 18113620079571453083", "13296908 3 17821733874818485531", "13538477 17 17203317974717418493", "15279308 10 17346595326227306400", "15775835 57 18041284287617192667", "16945 1 18261682475625497351", "17841504 4 18272936020227830664", "18186145 218 18336817616264534829", "20201158 50 18114464470057704010", "20279233 1 18040710385433408271", "20281407 28 17967820418201778662", "20528008 55 18409727391753471175", "20559304 39 17418377990892262808", "20653091 64 18342181076707613288", "21061003 4 18268148665196744182", "21730867 7 18337106864804990396", "230 275 17773877678353808680", "23402539 116 11599429244786139885", "2748010 2 18189339124660651823", "3248919 1 17846226544151503743", "7364860 26 18060419148952748832", "74978 22 18412830178917198827", "8030462 33 18059582428893460385", "81228 2 16950833726945077941" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25264, 10, -2 }, { 569, 10, -2 }, { 188, 10, -2 }, { 134, 10, -2 }, { 79, 10, -2 }, { 9, 10, -2 }, { 1, 10, -2 }, { 31, 10, -2 }, { 35, 10, -2 }, { -119, 10, -2 }, { 71, 10, -2 }, { 35, 10, -2 }, { -35, 10, -2 }, { 53, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 466642, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1627, 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, 11, 29, 70, 63, 55, 47, 60, 44, 51, 46, 16, 52, 42, 73, 65, 49, 27, 53, 58, 15, 23, 74, 62, 71, 21, 37, 40, 64, 26, 59, 6, 68, 13, 43, 28, 61, 69, 19, 9, 25, 54, 31, 72, 22, 17, 7, 12, 39, 34, 35, 24, 48, 66, 38, 14, 67, 33, 50, 36, 18, 4, 30, 20, 56, 45, 10, 8, 32, 41, 5, 57, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.41", "12 0.23", "13 0.66", "15 0.37", "2 -0.41", "24 0.18", "25 0.18", "26 0.5", "3 -0.57", "4 -0.65", "5 -0.57", "6 -0.73", "7 0.29", "8 0.36", "9 0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 4 5 13 anion", "3 7 10 11 hydrophobe" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }