PC-Compounds ::= { { id { id cid 10560274 }, 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, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13 }, aid2 { 14, 4, 6, 11, 5, 6, 15, 7, 16, 17, 18, 19, 8, 11, 20, 9, 10, 12, 21, 13, 22, 14, 23, 14, 24 }, order { single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 6, below 15, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 8, bottom 11, below 20, 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 { { 49866, 10, -4 }, { -36562, 10, -4 }, { -1525, 10, -3 }, { -32756, 10, -4 }, { -17855, 10, -4 }, { -41305, 10, -4 }, { -9119, 10, -4 }, { 554, 10, -3 }, { 11024, 10, -4 }, { 13763, 10, -4 }, { -12499, 10, -4 }, { 24731, 10, -4 }, { 2747, 10, -3 }, { 32955, 10, -4 }, { -37113, 10, -4 }, { -16485, 10, -4 }, { -14831, 10, -4 }, { -51814, 10, -4 }, { -37062, 10, -4 }, { -12095, 10, -4 }, { 4996, 10, -4 }, { 9632, 10, -4 }, { 28877, 10, -4 }, { 33756, 10, -4 } }, y { { 671, 10, -3 }, { 8694, 10, -4 }, { -28476, 10, -4 }, { 4449, 10, -4 }, { 614, 10, -3 }, { 16385, 10, -4 }, { -3774, 10, -4 }, { -1177, 10, -4 }, { 3715, 10, -4 }, { -3633, 10, -4 }, { -17689, 10, -4 }, { 6154, 10, -4 }, { -1195, 10, -4 }, { 3697, 10, -4 }, { -4574, 10, -4 }, { 4724, 10, -4 }, { 1644, 10, -3 }, { 156, 10, -2 }, { 26232, 10, -4 }, { -2636, 10, -4 }, { 5583, 10, -4 }, { -7459, 10, -4 }, { 9931, 10, -4 }, { -3158, 10, -4 } }, z { { 1157, 10, -4 }, { -10045, 10, -4 }, { 4804, 10, -4 }, { 2921, 10, -4 }, { 5634, 10, -4 }, { 1082, 10, -4 }, { -2536, 10, -4 }, { -1615, 10, -4 }, { 1024, 10, -3 }, { -12612, 10, -4 }, { 1527, 10, -4 }, { 11097, 10, -4 }, { -11755, 10, -4 }, { 101, 10, -4 }, { 6956, 10, -4 }, { 16425, 10, -4 }, { 3323, 10, -4 }, { 3555, 10, -4 }, { 254, 10, -3 }, { -13057, 10, -4 }, { 19066, 10, -4 }, { -21908, 10, -4 }, { 20409, 10, -4 }, { -20403, 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 "00A1231200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 299761, 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 { 15223, 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 { "11401426 45 16558744616505087360", "11471102 20 17203891847300323652", "12138202 97 18272089426302589767", "124424 183 17988926669658288522", "12500047 106 18410290337222248450", "12932764 1 17240750831174162756", "13380535 76 18272933804003905710", "13675066 3 17095523989608690316", "13760787 19 18335140921362139474", "14252887 29 14996281375781055496", "14576447 43 15338824361605429868", "14943859 89 18334295370549124424", "15375358 24 17989768908360357072", "15775835 57 18186799166874470913", "15852999 172 18343870995571908199", "15906896 17 17749683994589768883", "18186145 218 18201726094084229993", "18534176 82 18272374216919959547", "19026448 5 17968939820545620028", "200 152 14261351357781090132", "20201158 50 17561087990370430156", "20279233 1 17917719019451638118", "20645476 183 18187366545029046523", "20645477 56 18408609179389883796", "20645477 70 16988292993007616846", "21256008 61 14405180668929225168", "22096605 113 16486964128992612424", "23402539 116 18342730802008564709", "23402655 69 16916787327673492417", "23493267 7 18342174501091571338", "23500284 214 18343309162583913649", "23526113 38 17560808688758194466", "23557571 272 18268721674016326788", "23559900 14 18343309154716775950", "23598291 2 17386858381501210694", "25 1 18059296457243954025", "2748010 2 17702098286421743936", "276578 36 18188211996424590419", "633830 44 18129384796044991965", "77492 1 17313102003053349842", "81228 2 18121220041904243195", "88987 49 18263373627746617742" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27913, 10, -2 }, { 794, 10, -2 }, { 168, 10, -2 }, { 11, 10, -1 }, { 151, 10, -2 }, { 128, 10, -2 }, { 12, 10, -2 }, { -41, 10, -1 }, { 52, 10, -2 }, { -177, 10, -2 }, { -35, 10, -2 }, { 37, 10, -2 }, { 0, 10, 0 }, { 63, 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 { 57065, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1613, 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, 29, 13, 12, 21, 6, 18, 14, 16, 4, 10, 5, 28, 19, 20, 22, 23, 15, 11, 24, 27, 26, 3, 9, 17, 2, 7, 8, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.18", "10 -0.15", "11 0.36", "12 -0.15", "13 -0.15", "14 0.18", "15 0.1", "18 0.1", "19 0.1", "2 -0.3", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 -0.56", "4 -0.05", "5 0.09", "6 -0.05", "7 0.34", "8 -0.14", "9 -0.15" } }, { 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 { 36, 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 { "3", "1 2 acceptor", "1 3 acceptor", "6 8 9 10 12 13 14 rings" } } }, count { heavy-atom 14, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }