PC-Compounds ::= { { id { id cid 67703982 }, 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 }, element { n, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 13 }, aid2 { 2, 6, 9, 7, 10, 8, 10, 7, 13, 12, 13, 11, 14, 15, 8, 12, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -19535, 10, -4 }, { -772, 10, -3 }, { 5493, 10, -4 }, { 8872, 10, -4 }, { 31313, 10, -4 }, { -29166, 10, -4 }, { 4976, 10, -4 }, { 13016, 10, -4 }, { -26892, 10, -4 }, { -6893, 10, -4 }, { -22388, 10, -4 }, { 26665, 10, -4 }, { 22261, 10, -4 }, { -37198, 10, -4 }, { -33753, 10, -4 }, { -20184, 10, -4 }, { -35093, 10, -4 }, { -30986, 10, -4 }, { -15562, 10, -4 }, { -15185, 10, -4 }, { -17234, 10, -4 }, { -29906, 10, -4 }, { 33969, 10, -4 }, { 2633, 10, -3 } }, y { { -3827, 10, -4 }, { 3232, 10, -4 }, { 2026, 10, -3 }, { -14375, 10, -4 }, { -604, 10, -3 }, { -4953, 10, -4 }, { -1791, 10, -4 }, { 8922, 10, -4 }, { 1488, 10, -4 }, { 16507, 10, -4 }, { -10339, 10, -4 }, { 6454, 10, -4 }, { -15538, 10, -4 }, { -11862, 10, -4 }, { 4752, 10, -4 }, { 2021, 10, -4 }, { -5247, 10, -4 }, { 11479, 10, -4 }, { 22961, 10, -4 }, { -327, 10, -3 }, { -19792, 10, -4 }, { -12277, 10, -4 }, { 13971, 10, -4 }, { -2542, 10, -3 } }, z { { 5327, 10, -4 }, { 2196, 10, -4 }, { -3496, 10, -4 }, { 4369, 10, -4 }, { -375, 10, -4 }, { -596, 10, -3 }, { 1839, 10, -4 }, { -1707, 10, -4 }, { 1712, 10, -3 }, { -1079, 10, -4 }, { -18445, 10, -4 }, { -2791, 10, -4 }, { 3004, 10, -4 }, { -3133, 10, -4 }, { -823, 10, -3 }, { 25767, 10, -4 }, { 19834, 10, -4 }, { 15268, 10, -4 }, { -1582, 10, -4 }, { -22679, 10, -4 }, { -1643, 10, -3 }, { -26173, 10, -4 }, { -5484, 10, -4 }, { 4866, 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 "040914AE00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 196313, 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 { 25978, 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 { "11206711 2 18187930513068883444", "12423570 1 12164343368045405861", "12932764 1 18201723946321104736", "14128692 85 18059000808701132479", "16945 1 18334580182726038392", "17844478 74 17313116266966618705", "18534176 82 16443060608315625615", "20201158 50 18040150712566622091", "20653085 51 13479415989892574518", "20871998 184 18053666867235930924", "22112679 90 17774731964618295393", "22802520 49 17096071498932968031", "23419403 2 15224193638948631360", "23552423 10 17969511411561784200", "2748010 2 18191023409239452140", "63268167 104 18339356482532475309", "77492 1 18059862791631585187", "81228 2 17970338213978123180" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24263, 10, -2 }, { 455, 10, -2 }, { 168, 10, -2 }, { 121, 10, -2 }, { 11, 10, -2 }, { 31, 10, -2 }, { 2, 10, -2 }, { -127, 10, -2 }, { -1, 10, -2 }, { -49, 10, -2 }, { 22, 10, -2 }, { 129, 10, -2 }, { -24, 10, -2 }, { -78, 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 { 512023, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1362, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 8, 5, 1, 3, 7, 4, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.69", "10 0.04", "12 0.16", "13 0.47", "19 0.15", "2 0.45", "23 0.15", "24 0.15", "3 -0.57", "4 -0.57", "5 -0.62", "6 0.27", "7 0.11", "8 0.23", "9 0.27" } }, { 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 { 2, 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", "3 2 3 10 cation", "3 2 4 7 cation", "3 4 5 13 cation", "5 2 3 7 8 10 rings", "6 4 5 7 8 12 13 rings" } } }, count { heavy-atom 13, 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 } } }