PC-Compounds ::= { { id { id cid 161166 }, 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 }, element { o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 13, 13, 14, 14, 15 }, aid2 { 8, 12, 27, 12, 7, 20, 21, 10, 25, 26, 7, 8, 16, 17, 12, 18, 9, 10, 11, 13, 14, 19, 15, 22, 15, 23, 24 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 6, bottom 12, below 18, 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, 27 }, conformers { { x { { -5061, 10, -4 }, { -32804, 10, -4 }, { -25461, 10, -4 }, { -35261, 10, -4 }, { 14263, 10, -4 }, { -11729, 10, -4 }, { -26079, 10, -4 }, { -1662, 10, -4 }, { 12421, 10, -4 }, { 19686, 10, -4 }, { 17628, 10, -4 }, { -27885, 10, -4 }, { 32821, 10, -4 }, { 30764, 10, -4 }, { 38359, 10, -4 }, { -9314, 10, -4 }, { -10642, 10, -4 }, { -28661, 10, -4 }, { 11999, 10, -4 }, { -3312, 10, -3 }, { -44818, 10, -4 }, { 38855, 10, -4 }, { 35091, 10, -4 }, { 48589, 10, -4 }, { 19928, 10, -4 }, { 4698, 10, -4 }, { -34035, 10, -4 } }, y { { -8916, 10, -4 }, { -15912, 10, -4 }, { -3021, 10, -4 }, { 17305, 10, -4 }, { -22502, 10, -4 }, { 11664, 10, -4 }, { 637, 10, -3 }, { 812, 10, -4 }, { 1834, 10, -4 }, { -9579, 10, -4 }, { 14478, 10, -4 }, { -4368, 10, -4 }, { -8297, 10, -4 }, { 15759, 10, -4 }, { 4372, 10, -4 }, { 15697, 10, -4 }, { 19687, 10, -4 }, { 2334, 10, -4 }, { 23501, 10, -4 }, { 2105, 10, -3 }, { 13792, 10, -4 }, { -17087, 10, -4 }, { 25622, 10, -4 }, { 5371, 10, -4 }, { -30633, 10, -4 }, { -23746, 10, -4 }, { -22796, 10, -4 } }, z { { -14486, 10, -4 }, { 979, 10, -4 }, { 18123, 10, -4 }, { -1141, 10, -4 }, { -2149, 10, -4 }, { -4347, 10, -4 }, { -4417, 10, -4 }, { -7764, 10, -4 }, { -2921, 10, -4 }, { -357, 10, -4 }, { -1196, 10, -4 }, { 6197, 10, -4 }, { 4159, 10, -4 }, { 3321, 10, -4 }, { 5999, 10, -4 }, { 5568, 10, -4 }, { -11744, 10, -4 }, { -14269, 10, -4 }, { -335, 10, -3 }, { 8094, 10, -4 }, { -728, 10, -4 }, { 6283, 10, -4 }, { 4719, 10, -4 }, { 9507, 10, -4 }, { -114, 10, -4 }, { -5153, 10, -4 }, { 7858, 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 "0002758E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 458007, 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 { 4573, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10498660 4 13758077342571041883", "10608611 8 18336540538680506269", "10980938 120 18342457058436840004", "11471102 22 18334860532484471760", "11615757 297 17989488549669136952", "12251169 10 18411141307745752077", "12382932 28 18412825772133027571", "12500047 106 17895467008491850973", "12696612 119 18408040732189579772", "12932764 1 18339095833968182157", "13296908 3 18334577931936244012", "13693222 15 18335423512354990539", "13705890 14 9007055773275125132", "13764800 53 16200159840981566319", "14144814 61 18272929436101098500", "14289901 80 18261956344310234968", "15219456 202 18408324362970717441", "15309172 13 17846780706322282239", "15375358 24 18260822666338873469", "15653759 3 18186802461072351120", "15775835 57 18060696208286432220", "16945 1 18341334405282628300", "17834072 14 18188204416350807079", "17844478 74 18259982669636217740", "18175812 5 18333730199939433596", "18186145 218 17846506954161045064", "19049666 15 17899972729548177013", "200 152 18200299022670451367", "20201158 50 18334574594746629147", "20279233 1 18334575715896623661", "20361792 2 14418137330888044727", "20645477 70 18200304408079522742", "21730867 7 18410575080784849560", "22169311 14 18187644661156637304", "2748010 2 17766546964090877692", "3248919 1 17458349662446670805", "568465 68 18409453613205168144", "69090 78 18335415721875211245", "81228 2 17386850508826339085", "8809292 202 18041843900433317920", "9882013 296 18201161069461183635" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28112, 10, -2 }, { 663, 10, -2 }, { 182, 10, -2 }, { 102, 10, -2 }, { 85, 10, -2 }, { 23, 10, -2 }, { 16, 10, -2 }, { -69, 10, -2 }, { 178, 10, -2 }, { -12, 10, -2 }, { -1, 10, -1 }, { 51, 10, -2 }, { 15, 10, -2 }, { 37, 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 { 58621, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1585, 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, 20, 25, 35, 16, 46, 64, 7, 51, 54, 44, 41, 48, 69, 24, 43, 28, 31, 23, 63, 8, 66, 45, 18, 27, 19, 21, 50, 33, 4, 39, 60, 62, 55, 3, 2, 42, 38, 47, 58, 57, 22, 67, 11, 34, 53, 32, 30, 26, 68, 9, 40, 12, 59, 14, 56, 52, 65, 13, 29, 17, 36, 61, 37, 15, 10, 5, 6, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "10 0.1", "11 -0.15", "12 0.66", "13 -0.15", "14 -0.15", "15 -0.15", "19 0.15", "2 -0.65", "20 0.36", "21 0.36", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.4", "27 0.5", "3 -0.57", "4 -0.99", "5 -0.9", "6 0.06", "7 0.33", "8 0.42", "9 0.09" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "3 2 3 12 anion", "6 9 10 11 13 14 15 rings" } } }, count { heavy-atom 15, 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 7 } } }