PC-Compounds ::= { { id { id cid 68552138 }, 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, c, c, c, c, c, c, c, c, c, c, c, c, 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, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16 }, aid2 { 6, 8, 13, 16, 9, 27, 17, 31, 17, 10, 11, 9, 12, 14, 13, 18, 19, 10, 20, 12, 21, 22, 23, 24, 15, 25, 17, 26, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 7, lbottom 25, right 15, rtop 17, rbottom 26, parity any, type planar } }, 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 { { -28048, 10, -4 }, { -55828, 10, -4 }, { 11745, 10, -4 }, { 5718, 10, -3 }, { 56349, 10, -4 }, { -14514, 10, -4 }, { 13226, 10, -4 }, { -34619, 10, -4 }, { 5749, 10, -4 }, { -8121, 10, -4 }, { -7037, 10, -4 }, { 6832, 10, -4 }, { -4868, 10, -3 }, { 27719, 10, -4 }, { 36277, 10, -4 }, { -69046, 10, -4 }, { 50815, 10, -4 }, { -29468, 10, -4 }, { -35024, 10, -4 }, { -1403, 10, -3 }, { -11594, 10, -4 }, { 12301, 10, -4 }, { -53795, 10, -4 }, { -48267, 10, -4 }, { 31675, 10, -4 }, { 32922, 10, -4 }, { 4944, 10, -4 }, { -74066, 10, -4 }, { -74641, 10, -4 }, { -68864, 10, -4 }, { 66915, 10, -4 } }, y { { -39, 10, -3 }, { 283, 10, -3 }, { -26433, 10, -4 }, { 15581, 10, -4 }, { -4654, 10, -4 }, { -1081, 10, -4 }, { -2495, 10, -4 }, { 10538, 10, -4 }, { -14186, 10, -4 }, { -13479, 10, -4 }, { 1061, 10, -3 }, { 9903, 10, -4 }, { 6318, 10, -4 }, { -2969, 10, -4 }, { 6527, 10, -4 }, { -143, 10, -3 }, { 481, 10, -3 }, { 13596, 10, -4 }, { 18924, 10, -4 }, { -22539, 10, -4 }, { 20467, 10, -4 }, { 19218, 10, -4 }, { 14532, 10, -4 }, { -2414, 10, -4 }, { -11851, 10, -4 }, { 15476, 10, -4 }, { -33303, 10, -4 }, { -3929, 10, -4 }, { 6584, 10, -4 }, { -10348, 10, -4 }, { 1494, 10, -3 } }, z { { -289, 10, -3 }, { -448, 10, -3 }, { -561, 10, -4 }, { -5205, 10, -4 }, { 5297, 10, -4 }, { -1619, 10, -4 }, { 995, 10, -4 }, { 3512, 10, -4 }, { -419, 10, -4 }, { -1726, 10, -4 }, { -204, 10, -4 }, { 1105, 10, -4 }, { 7315, 10, -4 }, { 2378, 10, -4 }, { -1973, 10, -4 }, { -1487, 10, -4 }, { -4, 10, -3 }, { 12703, 10, -4 }, { -3533, 10, -4 }, { -2831, 10, -4 }, { -308, 10, -4 }, { 2314, 10, -4 }, { 12452, 10, -4 }, { 1393, 10, -3 }, { 7256, 10, -4 }, { -7103, 10, -4 }, { -1625, 10, -4 }, { -10872, 10, -4 }, { 3437, 10, -4 }, { 4852, 10, -4 }, { -4173, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041605CA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 518693, 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 { 35581, 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 { "11045977 3 16515694380569253152", "12236239 1 17989208118823023345", "13533116 47 17846218805195786950", "13862211 1 18411416193878458443", "14251718 22 17846780711160620205", "14251764 18 18409725167350776098", "15048467 5 18409167722675405836", "17834072 33 17918270961303711461", "17834076 25 18131632283268302729", "18222031 100 11169913866723016418", "187816 3 17346601880420811440", "200 152 7853573504642070977", "20281389 69 18408037416411815808", "20645477 70 18129946658928848855", "21054139 6 18342449392152858407", "21236236 1 18338517564146672843", "22224240 67 18335136518503631691", "23402539 116 18130500911578257180", "23402655 69 18271801269137358405", "23536379 177 15267347305485508561", "23559900 14 18201719592305545216", "293599 30 18412828001495464652", "335352 9 18411140243268940374", "3472631 163 18263657328234144308", "34797466 226 15769776892203941400", "3545911 37 18413107269286220595", "366044 4 18411419518447136514", "4072396 5 18335130973758959290", "42630746 31 18341333301756069238", "42788 4 18408603656141107897", "4340502 62 16805604763269622266", "474229 33 18409731759566510083", "5104073 3 18261949769527428872", "59682541 35 18337116773959077387" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32051, 10, -2 }, { 1412, 10, -2 }, { 157, 10, -2 }, { 68, 10, -2 }, { 758, 10, -2 }, { 81, 10, -2 }, { 3, 10, -2 }, { -401, 10, -2 }, { -21, 10, -2 }, { -88, 10, -2 }, { -4, 10, -2 }, { 1, 10, -1 }, { -5, 10, -2 }, { -53, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 656917, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1849, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 15, 2, 17, 22, 24, 4, 16, 20, 23, 5, 11, 12, 6, 13, 9, 21, 14, 7, 18, 19, 3, 8 } } } } }, 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 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.28", "14 -0.18", "15 -0.14", "16 0.28", "17 0.71", "2 -0.56", "20 0.15", "21 0.15", "22 0.15", "25 0.15", "26 0.15", "27 0.45", "3 -0.53", "31 0.5", "4 -0.65", "5 -0.57", "6 0.08", "7 0.03", "8 0.28", "9 0.08" } }, { 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 { 6, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 17 anion", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 6 } } }