PC-Compounds ::= { { id { id cid 53483436 }, 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, 36, 37, 38 }, element { o, o, o, o, o, o, n, n, n, 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, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22 }, aid2 { 8, 12, 12, 32, 17, 23, 18, 35, 22, 23, 10, 11, 26, 13, 16, 23, 37, 38, 11, 12, 24, 13, 25, 14, 27, 28, 15, 17, 29, 16, 18, 19, 30, 31, 20, 21, 33, 21, 34, 22, 36 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 12, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 13, bottom 10, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 2, bottom 10, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 12, top 15, bottom 17, below 29, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 12922, 10, -4 }, { 29644, 10, -4 }, { 18722, 10, -4 }, { -7056, 10, -4 }, { -4913, 10, -3 }, { 33196, 10, -4 }, { 11332, 10, -4 }, { -1067, 10, -4 }, { 24645, 10, -4 }, { 8898, 10, -4 }, { -1904, 10, -4 }, { 15549, 10, -4 }, { -5701, 10, -4 }, { 1047, 10, -3 }, { -3826, 10, -4 }, { -9142, 10, -4 }, { 1944, 10, -3 }, { -11805, 10, -4 }, { -22357, 10, -4 }, { -24919, 10, -4 }, { -30181, 10, -4 }, { -43873, 10, -4 }, { 26144, 10, -4 }, { 8476, 10, -4 }, { -9999, 10, -4 }, { 16881, 10, -4 }, { -16522, 10, -4 }, { -1012, 10, -4 }, { 10806, 10, -4 }, { 2982, 10, -3 }, { 15982, 10, -4 }, { 31516, 10, -4 }, { -26424, 10, -4 }, { -31063, 10, -4 }, { -13991, 10, -4 }, { -49575, 10, -4 }, { 2945, 10, -3 }, { 18681, 10, -4 } }, y { { 11249, 10, -4 }, { 14723, 10, -4 }, { -14396, 10, -4 }, { -15823, 10, -4 }, { -6775, 10, -4 }, { -32028, 10, -4 }, { 38691, 10, -4 }, { 11689, 10, -4 }, { -27244, 10, -4 }, { 26368, 10, -4 }, { 32646, 10, -4 }, { 13486, 10, -4 }, { 25574, 10, -4 }, { 1016, 10, -4 }, { -237, 10, -3 }, { 3058, 10, -4 }, { -11238, 10, -4 }, { -10624, 10, -4 }, { 97, 10, -4 }, { -1353, 10, -3 }, { -8191, 10, -4 }, { -11221, 10, -4 }, { -25159, 10, -4 }, { 27547, 10, -4 }, { 37962, 10, -4 }, { 36729, 10, -4 }, { 26204, 10, -4 }, { 30433, 10, -4 }, { 334, 10, -3 }, { -9245, 10, -4 }, { -19835, 10, -4 }, { 12694, 10, -4 }, { 4276, 10, -4 }, { -19935, 10, -4 }, { -21219, 10, -4 }, { -1783, 10, -3 }, { -34815, 10, -4 }, { -21278, 10, -4 } }, z { { -10319, 10, -4 }, { 5857, 10, -4 }, { -4632, 10, -4 }, { 27338, 10, -4 }, { -13914, 10, -4 }, { -1523, 10, -4 }, { 91, 10, -3 }, { -12018, 10, -4 }, { -22324, 10, -4 }, { 8399, 10, -4 }, { -158, 10, -4 }, { 3722, 10, -4 }, { -12853, 10, -4 }, { 11651, 10, -4 }, { 7618, 10, -4 }, { -4261, 10, -4 }, { 9107, 10, -4 }, { 15662, 10, -4 }, { -7864, 10, -4 }, { 11927, 10, -4 }, { 182, 10, -4 }, { -3672, 10, -4 }, { -8837, 10, -4 }, { 19139, 10, -4 }, { 4628, 10, -4 }, { -7412, 10, -4 }, { -14472, 10, -4 }, { -21497, 10, -4 }, { 22378, 10, -4 }, { 1199, 10, -3 }, { 14969, 10, -4 }, { 15179, 10, -4 }, { -17049, 10, -4 }, { 18215, 10, -4 }, { 31504, 10, -4 }, { 3077, 10, -4 }, { -27068, 10, -4 }, { -27958, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "033017AC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 794219, 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 { 56463, 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 { "10906281 52 18261117417044094184", "11578080 2 17201897272518775712", "116883 192 18268424633888192429", "12788726 201 17905070065607416982", "13583140 156 16056011564493558395", "13681431 1 18336559286222880620", "13911987 19 18120401958224322380", "14817 1 9392317358671583818", "15848702 151 18412537717878498559", "16945 1 18267592488201085513", "1813 80 18128835065853513631", "19591789 44 16826712887126254649", "19765921 60 12180140807737421679", "20511035 2 17320417217137700608", "20600515 1 17749661939636933824", "20905425 154 17970320729012767305", "21330990 113 17194065305402472217", "23419403 2 17682354261759317660", "23526113 38 18260826007881309187", "23557571 272 18192703458928264394", "238 59 18123194760017812935", "2748010 2 17459752717099747507", "3060560 45 18198056091679447484", "484985 159 16408179447880866726", "495365 180 17980468281214289529", "576247 118 18192739789550154018", "7364860 26 18266738167808637149", "81228 2 18045231440087509816", "84936 31 18128533954069566803" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42317, 10, -2 }, { 535, 10, -2 }, { 398, 10, -2 }, { 173, 10, -2 }, { 588, 10, -2 }, { 173, 10, -2 }, { -26, 10, -2 }, { -392, 10, -2 }, { 174, 10, -2 }, { -4, 10, 0 }, { 86, 10, -2 }, { 9, 10, -2 }, { -96, 10, -2 }, { 139, 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 { 930894, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2245, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.01.18" }, value ivec { 1, 6, 2, 7, 5, 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 { "33", "1 -0.26", "10 -0.04", "11 -0.04", "12 0.65", "13 0.46", "14 0.14", "15 -0.14", "16 0.1", "17 0.28", "18 0.08", "19 -0.15", "2 -0.68", "20 -0.15", "21 0.09", "22 0.42", "23 0.78", "24 0.1", "25 0.1", "26 0.36", "3 -0.43", "32 0.4", "33 0.15", "34 0.15", "35 0.45", "36 0.06", "37 0.37", "38 0.37", "4 -0.53", "5 -0.57", "6 -0.57", "7 -0.68", "8 -0.49", "9 -0.8" } }, { 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 { 48, 10, -1 } }, { 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 { "11", "1 2 acceptor", "1 2 donor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 9 donor", "6 1 8 12 14 15 16 rings", "6 15 16 18 19 20 21 rings", "7 1 7 8 10 11 12 13 rings" } } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }