PC-Compounds ::= { { id { id cid 91778 }, 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, 33, 34 }, element { br, cl, f, f, f, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 23, 23, 23 }, aid2 { 13, 22, 15, 15, 15, 12, 18, 9, 10, 12, 21, 11, 14, 13, 15, 13, 21, 24, 25, 16, 17, 19, 26, 20, 27, 23, 28, 29, 22, 30, 22, 31, 32, 33, 34 }, order { single, single, single, single, single, single, single, single, single, single, triple, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, 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, 33, 34 }, conformers { { x { { -3205, 10, -3 }, { 59742, 10, -4 }, { -44423, 10, -4 }, { -34122, 10, -4 }, { -34188, 10, -4 }, { -5201, 10, -4 }, { -8128, 10, -4 }, { 7361, 10, -4 }, { 1625, 10, -4 }, { -20507, 10, -4 }, { -4736, 10, -4 }, { -5748, 10, -4 }, { -18695, 10, -4 }, { 15704, 10, -4 }, { -32945, 10, -4 }, { 22368, 10, -4 }, { 2266, 10, -3 }, { -3166, 10, -4 }, { 35985, 10, -4 }, { 36276, 10, -4 }, { 1924, 10, -4 }, { 42939, 10, -4 }, { -2673, 10, -4 }, { -13787, 10, -4 }, { 367, 10, -3 }, { 17087, 10, -4 }, { 1761, 10, -3 }, { -11386, 10, -4 }, { 6265, 10, -4 }, { 41045, 10, -4 }, { 41566, 10, -4 }, { -1112, 10, -4 }, { 5419, 10, -4 }, { -11989, 10, -4 } }, y { { -29436, 10, -4 }, { 5472, 10, -4 }, { -3143, 10, -4 }, { 9191, 10, -4 }, { 14942, 10, -4 }, { 23637, 10, -4 }, { 2147, 10, -4 }, { -41037, 10, -4 }, { -7146, 10, -4 }, { -3558, 10, -4 }, { -18981, 10, -4 }, { 15918, 10, -4 }, { -16703, 10, -4 }, { -4088, 10, -4 }, { 4112, 10, -4 }, { 637, 10, -4 }, { -5858, 10, -4 }, { 37415, 10, -4 }, { 3589, 10, -4 }, { -2903, 10, -4 }, { -31122, 10, -4 }, { 1819, 10, -4 }, { 45095, 10, -4 }, { 19375, 10, -4 }, { 1661, 10, -3 }, { 2082, 10, -4 }, { -9528, 10, -4 }, { 41177, 10, -4 }, { 38724, 10, -4 }, { 7267, 10, -4 }, { -4327, 10, -4 }, { 55768, 10, -4 }, { 41363, 10, -4 }, { 43781, 10, -4 } }, z { { -5217, 10, -4 }, { 3357, 10, -4 }, { 2265, 10, -4 }, { 16829, 10, -4 }, { -4142, 10, -4 }, { -4808, 10, -4 }, { 3281, 10, -4 }, { -8957, 10, -4 }, { 562, 10, -4 }, { 1856, 10, -4 }, { -2661, 10, -4 }, { 711, 10, -3 }, { -1838, 10, -4 }, { 1239, 10, -4 }, { 4151, 10, -4 }, { -10069, 10, -4 }, { 132, 10, -2 }, { -1988, 10, -4 }, { -9417, 10, -4 }, { 13853, 10, -4 }, { -6127, 10, -4 }, { 2544, 10, -4 }, { -15024, 10, -4 }, { 13658, 10, -4 }, { 12639, 10, -4 }, { -19465, 10, -4 }, { 22104, 10, -4 }, { 4204, 10, -4 }, { 3433, 10, -4 }, { -18306, 10, -4 }, { 23242, 10, -4 }, { -1322, 10, -3 }, { -21389, 10, -4 }, { -20626, 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 "0001668200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 368417, 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 { 30446, 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 { "10162869 55 18342186545409484777", "10498660 4 18411136918120260212", "12236239 1 18040994077077785730", "13140716 1 18126571356580663947", "13583140 156 17240198837555667425", "14178342 30 18272664449841726883", "14790565 3 18341061739116037169", "14955137 171 18121249629622241265", "16752209 62 18269546303078837630", "16945 1 18201157663778822123", "20028762 73 17843968267966012943", "20510252 161 18270117903523349488", "20600515 1 18129959947779370692", "20715895 44 17391337525738324453", "2334 1 18196370540248493785", "23366157 5 17682958060867142189", "23402539 116 18271802471322123414", "23419403 2 16046394290851287825", "23557571 272 17986960841868240202", "23558518 356 17827644647091556144", "23559900 14 17988651783594225678", "25147074 1 17983308315817572099", "2748010 2 18270108149462280827", "3250762 1 17690001137175024815", "350125 39 18196379345490554859", "59554788 170 18052553079585496423", "59554788 191 18267020742566163655", "77492 1 18040430036139439106", "81228 2 17982992725378000810", "90316 7 18335409167127578080" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44349, 10, -2 }, { 791, 10, -2 }, { 45, 10, -1 }, { 117, 10, -2 }, { 695, 10, -2 }, { 298, 10, -2 }, { 1, 10, -1 }, { -119, 10, -2 }, { 15, 10, -1 }, { -256, 10, -2 }, { -241, 10, -2 }, { 29, 10, -2 }, { 3, 10, -1 }, { -77, 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 { 923991, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2599, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.06", "10 -0.33", "11 0.02", "12 0.54", "13 0.06", "14 0.05", "15 1.2", "16 -0.15", "17 -0.15", "18 0.28", "19 -0.15", "2 -0.18", "20 -0.15", "21 0.54", "22 0.18", "26 0.15", "27 0.15", "3 -0.34", "30 0.15", "31 0.15", "4 -0.34", "5 -0.34", "6 -0.56", "7 0.05", "8 -0.56", "9 -0.2" } }, { 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 { 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 1 hydrophobe", "1 6 acceptor", "1 7 cation", "1 8 acceptor", "5 7 9 10 11 13 rings", "6 14 16 17 19 20 22 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }