PC-Compounds ::= { { id { id cid 13097 }, 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, 35 }, element { p, o, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20 }, aid2 { 2, 3, 4, 5, 6, 9, 7, 10, 8, 11, 12, 21, 13, 22, 14, 23, 15, 24, 16, 25, 17, 26, 18, 27, 19, 28, 20, 29, 18, 30, 19, 31, 20, 32, 33, 34, 35 }, order { double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, 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, 35 }, conformers { { x { { -232, 10, -4 }, { 43, 10, -4 }, { -16053, 10, -4 }, { 1229, 10, -3 }, { 3776, 10, -4 }, { -17068, 10, -4 }, { 18495, 10, -4 }, { -5278, 10, -4 }, { -27536, 10, -4 }, { 1527, 10, -3 }, { 15771, 10, -4 }, { -29567, 10, -4 }, { 28188, 10, -4 }, { -2175, 10, -4 }, { -40035, 10, -4 }, { 24963, 10, -4 }, { 18874, 10, -4 }, { -4105, 10, -3 }, { 31421, 10, -4 }, { 9901, 10, -4 }, { -8333, 10, -4 }, { 15984, 10, -4 }, { -14738, 10, -4 }, { -26864, 10, -4 }, { 10233, 10, -4 }, { 22747, 10, -4 }, { -30363, 10, -4 }, { 33182, 10, -4 }, { -916, 10, -3 }, { -48978, 10, -4 }, { 2747, 10, -3 }, { 28274, 10, -4 }, { -50783, 10, -4 }, { 38956, 10, -4 }, { 12316, 10, -4 } }, y { { -198, 10, -4 }, { -324, 10, -4 }, { -4953, 10, -4 }, { -11487, 10, -4 }, { 16322, 10, -4 }, { -11158, 10, -4 }, { -844, 10, -3 }, { 22795, 10, -4 }, { -2505, 10, -4 }, { -22813, 10, -4 }, { 21969, 10, -4 }, { -14914, 10, -4 }, { -17178, 10, -4 }, { 35582, 10, -4 }, { -6262, 10, -4 }, { -31551, 10, -4 }, { 34755, 10, -4 }, { -12467, 10, -4 }, { -28733, 10, -4 }, { 41561, 10, -4 }, { -13072, 10, -4 }, { 38, 10, -3 }, { 18457, 10, -4 }, { 2361, 10, -4 }, { -25068, 10, -4 }, { 16697, 10, -4 }, { -19717, 10, -4 }, { -1501, 10, -3 }, { 40886, 10, -4 }, { -4343, 10, -4 }, { -40557, 10, -4 }, { 39414, 10, -4 }, { -15382, 10, -4 }, { -35545, 10, -4 }, { 51518, 10, -4 } }, z { { 9094, 10, -4 }, { 24379, 10, -4 }, { 286, 10, -3 }, { 2724, 10, -4 }, { 3109, 10, -4 }, { -9592, 10, -4 }, { -9185, 10, -4 }, { -5, 10, -1 }, { 10388, 10, -4 }, { 9964, 10, -4 }, { 6829, 10, -4 }, { -14514, 10, -4 }, { -14112, 10, -4 }, { -9631, 10, -4 }, { 5467, 10, -4 }, { 5038, 10, -4 }, { 22, 10, -2 }, { -6985, 10, -4 }, { -7002, 10, -4 }, { -603, 10, -3 }, { -15718, 10, -4 }, { -1496, 10, -3 }, { -7968, 10, -4 }, { 20074, 10, -4 }, { 19303, 10, -4 }, { 13253, 10, -4 }, { -24222, 10, -4 }, { -2351, 10, -3 }, { -16035, 10, -4 }, { 11323, 10, -4 }, { 10567, 10, -4 }, { 5008, 10, -4 }, { -10822, 10, -4 }, { -10845, 10, -4 }, { -9632, 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 "0000332900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 476568, 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 { 20297, 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 17915442922791942288", "11833330 49 18048028580325256656", "12054548 360 18266743480525030756", "12553582 1 18339364050339418431", "12643181 29 16395222713077051326", "12714826 92 17912643505926427098", "12788726 201 17757278084820803043", "133893 2 18270119144715890415", "13681431 1 18411696612356563371", "13911987 19 17898602940630599206", "13931106 250 17764863594102825126", "14004458 79 18051696538193679550", "14817 1 15880189617577861722", "14840074 17 17976788164689163104", "15502722 9 18195532721083733351", "15906896 17 17397279238886378475", "17818456 19 17774735151953515113", "1813 80 18271537385677129991", "18785283 64 18046359779403946851", "20361792 2 18341608170851668895", "20600515 1 17702114572832066231", "20602899 9 17263305310515534944", "21285901 2 17625541181955435549", "21304303 282 16819355019774441788", "21421566 26 18056775229815945918", "21524375 3 17250881924528295617", "2255824 54 18341049734834918759", "22907989 373 17692547614985058998", "23419403 2 17172880134612793366", "23557571 272 17909812259664378810", "23598288 3 17541392236539742338", "23598291 2 18200890525450411611", "298252 57 17471277926235151993", "3060560 45 17977650232468993132", "3091708 16 9213475873864331104", "352729 6 17617945072166683409", "4409770 3 17690278209984434479", "474 4 18122340448230954657", "6138700 20 18340209708742393852", "7164475 11 17903643982010456654", "7364860 26 18270964673288898719", "81228 2 18052811451637346155", "90316 7 18125163723366011307" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40957, 10, -2 }, { 531, 10, -2 }, { 508, 10, -2 }, { 147, 10, -2 }, { 487, 10, -2 }, { 524, 10, -2 }, { -28, 10, -2 }, { -498, 10, -2 }, { 106, 10, -2 }, { -481, 10, -2 }, { 108, 10, -2 }, { 11, 10, -2 }, { -37, 10, -2 }, { 1, 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 { 874878, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2252, 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 "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 { "35", "1 1.12", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.7", "20 -0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.14", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.14", "5 -0.14", "6 -0.15", "7 -0.15", "8 -0.15", "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 { 3, 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 { "4", "1 2 acceptor", "6 3 6 9 12 15 18 rings", "6 4 7 10 13 16 19 rings", "6 5 8 11 14 17 20 rings" } } }, count { heavy-atom 20, 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 } } }