PC-Compounds ::= { { id { id cid 70257865 }, 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, 32 }, element { o, o, o, o, o, c, 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, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 14, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 7, 13, 12, 15, 17, 16, 18, 15, 8, 9, 12, 8, 10, 19, 11, 20, 11, 21, 22, 14, 15, 16, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, order { single, single, double, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 1, lbottom 15, right 16, rtop 26, rbottom 4, parity opposite, 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, 32 }, conformers { { x { { 8074, 10, -4 }, { -43271, 10, -4 }, { 22415, 10, -4 }, { 28027, 10, -4 }, { 34147, 10, -4 }, { -24618, 10, -4 }, { -5043, 10, -4 }, { -11223, 10, -4 }, { -31833, 10, -4 }, { -12258, 10, -4 }, { -25653, 10, -4 }, { -31063, 10, -4 }, { 17267, 10, -4 }, { -22923, 10, -4 }, { 25685, 10, -4 }, { 18926, 10, -4 }, { 29744, 10, -4 }, { 23598, 10, -4 }, { -5579, 10, -4 }, { -42265, 10, -4 }, { -7497, 10, -4 }, { -31266, 10, -4 }, { -18987, 10, -4 }, { -14757, 10, -4 }, { -29396, 10, -4 }, { 13287, 10, -4 }, { 26177, 10, -4 }, { 40421, 10, -4 }, { 27979, 10, -4 }, { 30845, 10, -4 }, { 23113, 10, -4 }, { 13855, 10, -4 } }, y { { 3867, 10, -4 }, { -13278, 10, -4 }, { -17414, 10, -4 }, { 15126, 10, -4 }, { -8796, 10, -4 }, { -1539, 10, -4 }, { 5602, 10, -4 }, { -3317, 10, -4 }, { 9159, 10, -4 }, { 163, 10, -2 }, { 18076, 10, -4 }, { -10837, 10, -4 }, { 4147, 10, -4 }, { -17889, 10, -4 }, { -7849, 10, -4 }, { 14776, 10, -4 }, { -29671, 10, -4 }, { 23538, 10, -4 }, { -11754, 10, -4 }, { 1073, 10, -3 }, { 23284, 10, -4 }, { 26411, 10, -4 }, { -27289, 10, -4 }, { -11512, 10, -4 }, { -19938, 10, -4 }, { 23931, 10, -4 }, { -36414, 10, -4 }, { -27836, 10, -4 }, { -34346, 10, -4 }, { 22879, 10, -4 }, { 33985, 10, -4 }, { 20289, 10, -4 } }, z { { 14638, 10, -4 }, { -9393, 10, -4 }, { 11126, 10, -4 }, { -13816, 10, -4 }, { -6756, 10, -4 }, { -986, 10, -4 }, { 11245, 10, -4 }, { 2479, 10, -4 }, { 4315, 10, -4 }, { 16546, 10, -4 }, { 13082, 10, -4 }, { -10126, 10, -4 }, { 4364, 10, -4 }, { -20922, 10, -4 }, { 2013, 10, -4 }, { -3594, 10, -4 }, { 10121, 10, -4 }, { -24338, 10, -4 }, { -1409, 10, -4 }, { 1699, 10, -4 }, { 23373, 10, -4 }, { 17203, 10, -4 }, { -16981, 10, -4 }, { -24418, 10, -4 }, { -29503, 10, -4 }, { -2394, 10, -4 }, { 17952, 10, -4 }, { 11656, 10, -4 }, { 387, 10, -4 }, { -32507, 10, -4 }, { -21072, 10, -4 }, { -2816, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04300CC900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 608003, 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 { 25387, 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 { "11578080 2 18123720146388269368", "11759241 127 16518234355740329879", "12202030 40 15482406308011200372", "12553582 1 17631162168812096863", "13083527 12 16194750282443263067", "13134695 92 17023443293215815032", "13764800 53 12973885884196550437", "14022347 108 17631179756729333071", "14115302 16 18201717289348662329", "14250199 8 17822013111779949957", "15003188 105 16976415217405809502", "15342816 4 17630028602372605367", "15842332 3 18340782458956648953", "16752209 62 17846497007132786711", "1813 80 17901681371156207270", "18186145 218 16805039631652317961", "18219364 16 16589161595764047885", "19786989 88 17531535402580384656", "20361792 2 17898007932735039258", "20645476 183 18336844004158473019", "21486144 27 17096104557233240409", "21524375 3 16882185929029101948", "21639500 275 17749681756779567896", "2255824 54 18259994773038479154", "23184049 29 17774422945762848585", "232386 152 17774994666018466810", "23419403 2 17118535646970329880", "23532345 88 18261388927595879620", "23557571 272 17060061488064384288", "23559900 14 17202482191905109562", "23598288 3 18271260339164739665", "23598291 2 18338248071769508932", "23598294 1 17774459251406289897", "238 59 17531243997702478758", "3082319 5 18411142458538570061", "603831 33 18271526502087109228", "6049 1 15719687492985699289", "621550 5 15288497420884162048", "6992083 37 18051694343349392216", "7615 1 18411419492476963737", "81228 2 15338011740992190169" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34108, 10, -2 }, { 66, 10, -1 }, { 268, 10, -2 }, { 2, 10, 0 }, { 123, 10, -2 }, { 73, 10, -2 }, { -98, 10, -2 }, { 223, 10, -2 }, { -167, 10, -2 }, { -137, 10, -2 }, { -32, 10, -2 }, { -4, 10, -1 }, { -55, 10, -2 }, { -345, 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 { 705098, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1956, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 37, 16, 39, 23, 29, 44, 15, 42, 46, 24, 66, 47, 8, 62, 51, 36, 40, 22, 43, 11, 10, 5, 50, 59, 17, 21, 25, 28, 54, 60, 38, 7, 63, 55, 27, 14, 33, 34, 57, 45, 65, 67, 32, 68, 13, 2, 61, 12, 41, 49, 9, 26, 48, 19, 18, 31, 64, 3, 56, 52, 53, 58, 4, 30, 6, 20, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.16", "10 -0.15", "11 -0.15", "12 0.42", "13 0.09", "14 0.06", "15 0.71", "16 -0.07", "17 0.28", "18 0.28", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "26 0.15", "3 -0.43", "4 -0.36", "5 -0.57", "6 0.09", "7 0.08", "8 -0.15", "9 -0.15" } }, { 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }