PC-Compounds ::= { { id { id cid 1152771 }, 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, 39, 40, 41, 42, 43 }, element { s, s, o, o, o, o, n, n, c, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 20, 20, 20, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 12, 13, 21, 19, 24, 19, 23, 27, 22, 12, 21, 33, 21, 22, 37, 10, 11, 13, 14, 15, 12, 19, 28, 17, 29, 18, 30, 17, 18, 20, 31, 32, 34, 35, 36, 23, 25, 38, 39, 40, 26, 41, 27, 42, 43 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 6401, 10, -4 }, { -2145, 10, -3 }, { -1636, 10, -4 }, { 21031, 10, -4 }, { -60999, 10, -4 }, { -30879, 10, -4 }, { -11618, 10, -4 }, { -34963, 10, -4 }, { 25058, 10, -4 }, { 38372, 10, -4 }, { 12726, 10, -4 }, { 1813, 10, -4 }, { 23032, 10, -4 }, { 45082, 10, -4 }, { 44596, 10, -4 }, { 64241, 10, -4 }, { 58017, 10, -4 }, { 57532, 10, -4 }, { 11414, 10, -4 }, { 78066, 10, -4 }, { -22214, 10, -4 }, { -38875, 10, -4 }, { -53339, 10, -4 }, { -3664, 10, -4 }, { -6026, 10, -3 }, { -73782, 10, -4 }, { -73702, 10, -4 }, { 30458, 10, -4 }, { 40369, 10, -4 }, { 39502, 10, -4 }, { 63132, 10, -4 }, { 62267, 10, -4 }, { -13948, 10, -4 }, { 83846, 10, -4 }, { 77701, 10, -4 }, { 83493, 10, -4 }, { -42488, 10, -4 }, { 311, 10, -4 }, { -1442, 10, -3 }, { 1068, 10, -4 }, { -5641, 10, -3 }, { -82498, 10, -4 }, { -81426, 10, -4 } }, y { { 26712, 10, -4 }, { 31468, 10, -4 }, { -15846, 10, -4 }, { -19263, 10, -4 }, { 4721, 10, -4 }, { -10856, 10, -4 }, { 8146, 10, -4 }, { 1012, 10, -3 }, { 9353, 10, -4 }, { 4059, 10, -4 }, { 2402, 10, -4 }, { 10645, 10, -4 }, { 22671, 10, -4 }, { 4165, 10, -4 }, { -1189, 10, -4 }, { -6226, 10, -4 }, { -979, 10, -4 }, { -6331, 10, -4 }, { -116, 10, -2 }, { -1173, 10, -3 }, { 16126, 10, -4 }, { -263, 10, -3 }, { -5218, 10, -4 }, { -29662, 10, -4 }, { -16152, 10, -4 }, { -12852, 10, -4 }, { -55, 10, -4 }, { 3031, 10, -3 }, { 8206, 10, -4 }, { -1362, 10, -4 }, { -861, 10, -4 }, { -10413, 10, -4 }, { -17, 10, -2 }, { -6564, 10, -4 }, { -22396, 10, -4 }, { -10462, 10, -4 }, { 16034, 10, -4 }, { -3598, 10, -3 }, { -31412, 10, -4 }, { -32073, 10, -4 }, { -25416, 10, -4 }, { -19028, 10, -4 }, { 6697, 10, -4 } }, z { { 5988, 10, -4 }, { -10128, 10, -4 }, { -3839, 10, -4 }, { -4144, 10, -4 }, { -293, 10, -3 }, { 6495, 10, -4 }, { 1407, 10, -4 }, { -2638, 10, -4 }, { 2434, 10, -4 }, { 1506, 10, -4 }, { 602, 10, -4 }, { 225, 10, -3 }, { 5418, 10, -4 }, { -10723, 10, -4 }, { 12831, 10, -4 }, { -3, 10, -2 }, { -11626, 10, -4 }, { 11928, 10, -4 }, { -2603, 10, -4 }, { -1266, 10, -4 }, { -3322, 10, -4 }, { 2026, 10, -4 }, { 1703, 10, -4 }, { -702, 10, -3 }, { 537, 10, -3 }, { 2812, 10, -4 }, { -223, 10, -3 }, { 7306, 10, -4 }, { -19652, 10, -4 }, { 22438, 10, -4 }, { -21214, 10, -4 }, { 20817, 10, -4 }, { 231, 10, -3 }, { -9004, 10, -4 }, { -3696, 10, -4 }, { 8163, 10, -4 }, { -61, 10, -2 }, { 976, 10, -4 }, { -7882, 10, -4 }, { -16584, 10, -4 }, { 9381, 10, -4 }, { 4436, 10, -4 }, { -5612, 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 "0011970300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 770583, 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 { 45708, 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 { "10 15 18338788010111130472", "10076449 9 18202008720766245256", "10299344 5 17894914022925638897", "11524674 6 17632295701028968087", "11578080 2 16662593378121741983", "11646440 116 17846781814545183624", "11719270 70 18412823573173770599", "11963148 33 18335976527844523210", "12011746 2 18409733975764269071", "12035758 1 18059840784657004392", "12166972 35 17313386751074969101", "13140716 1 18125995203354098266", "13402501 40 18410575098080886683", "13533116 47 17095231497861355834", "13673619 4 18412826893209903297", "13685833 64 18342457049699491888", "13862211 1 18412829075416519872", "14117953 113 18411980261362101861", "14294032 229 17897444987225266021", "15183329 4 17748826310715292081", "16728300 4 17826207645819611882", "18335252 98 18342738508361087226", "18608769 82 18412542128488210230", "20028762 73 18060420248121940543", "21150785 3 17894349986741293012", "21267235 1 18411984658691440960", "21304304 249 18409730685819658311", "21344244 181 17489602138432782438", "21781051 124 18335997444645977710", "22956985 138 17975410210084283850", "23522609 53 18118716311820038125", "23559900 14 18265048214669792817", "3004659 81 17967812773075803689", "3178227 256 18340496650573948203", "335352 9 18341613749808049126", "350125 39 18411136939474128093", "4107672 100 17385997335696691325", "4325135 7 18186522089881026295", "465052 167 18335703874792779184", "563151 248 16988838401829447655", "58260988 647 16056058839736604046", "59755656 215 18413392016379495871", "6081469 158 18113893867347917239", "6138700 20 18408323294130587323" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52991, 10, -2 }, { 1943, 10, -2 }, { 27, 10, -1 }, { 97, 10, -2 }, { 902, 10, -2 }, { 97, 10, -2 }, { 0, 10, 0 }, { -926, 10, -2 }, { -57, 10, -2 }, { 124, 10, -2 }, { 4, 10, -1 }, { -89, 10, -2 }, { 8, 10, -2 }, { 81, 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 { 1126661, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 299, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 3, 17, 15, 8, 10, 14, 13, 9, 20, 11, 6, 16, 18, 2, 21, 19, 12, 5, 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 { "37", "1 -0.08", "10 0.05", "11 -0.09", "12 0.1", "13 -0.11", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.81", "2 -0.38", "20 0.14", "21 0.5", "22 0.71", "23 0.05", "24 0.28", "25 -0.15", "26 -0.15", "27 -0.01", "28 0.15", "29 0.15", "3 -0.43", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "37 0.37", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "5 -0.28", "6 -0.57", "7 -0.49", "8 -0.49", "9 -0.05" } }, { 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 { 8, 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 { "9", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 1 9 11 12 13 rings", "5 5 23 25 26 27 rings", "6 10 14 15 16 17 18 rings" } } }, count { heavy-atom 27, 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 11 } } }