PC-Compound ::= { id { id cid 2681766 }, 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 { s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 19 }, aid2 { 2, 3, 6, 12, 18, 19, 18, 8, 9, 20, 10, 21, 22, 11, 23, 24, 11, 25, 26, 27, 28, 13, 14, 15, 29, 16, 30, 17, 18, 17, 31, 32, 20, 33, 34 }, order { double, double, single, single, single, single, double, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, 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 { { 20909, 10, -4 }, { 122, 10, -2 }, { 31807, 10, -4 }, { -28505, 10, -4 }, { -32316, 10, -4 }, { 26856, 10, -4 }, { -47028, 10, -4 }, { 17022, 10, -4 }, { 37151, 10, -4 }, { 21104, 10, -4 }, { 36036, 10, -4 }, { 10695, 10, -4 }, { -2599, 10, -4 }, { 16186, 10, -4 }, { -10653, 10, -4 }, { 8132, 10, -4 }, { -5286, 10, -4 }, { -24646, 10, -4 }, { -42185, 10, -4 }, { -4488, 10, -3 }, { 18324, 10, -4 }, { 6563, 10, -4 }, { 35148, 10, -4 }, { 47097, 10, -4 }, { 18589, 10, -4 }, { 16076, 10, -4 }, { 40097, 10, -4 }, { 41348, 10, -4 }, { -6674, 10, -4 }, { 26585, 10, -4 }, { 12308, 10, -4 }, { -11376, 10, -4 }, { -48667, 10, -4 }, { -44227, 10, -4 } }, y { { 4862, 10, -4 }, { 13853, 10, -4 }, { -1958, 10, -4 }, { 1117, 10, -4 }, { -19666, 10, -4 }, { 12739, 10, -4 }, { 291, 10, -2 }, { 1906, 10, -3 }, { 5687, 10, -4 }, { 1439, 10, -3 }, { 12118, 10, -4 }, { -7483, 10, -4 }, { -4611, 10, -4 }, { -19794, 10, -4 }, { -14355, 10, -4 }, { -29537, 10, -4 }, { -26817, 10, -4 }, { -11526, 10, -4 }, { 4571, 10, -4 }, { 1825, 10, -3 }, { 29916, 10, -4 }, { 16936, 10, -4 }, { -5009, 10, -4 }, { 7176, 10, -4 }, { 21674, 10, -4 }, { 4946, 10, -4 }, { 5786, 10, -4 }, { 2171, 10, -3 }, { 5068, 10, -4 }, { -22152, 10, -4 }, { -39245, 10, -4 }, { -34557, 10, -4 }, { -2408, 10, -4 }, { 3691, 10, -4 } }, z { { 14738, 10, -4 }, { 22095, 10, -4 }, { 21489, 10, -4 }, { -26, 10, -3 }, { -9156, 10, -4 }, { 919, 10, -4 }, { 5216, 10, -4 }, { -8354, 10, -4 }, { -72, 10, -2 }, { -22262, 10, -4 }, { -20933, 10, -4 }, { 7267, 10, -4 }, { 4698, 10, -4 }, { 4126, 10, -4 }, { -1197, 10, -4 }, { -1772, 10, -4 }, { -4432, 10, -4 }, { -3974, 10, -4 }, { -2716, 10, -4 }, { 1708, 10, -4 }, { -7512, 10, -4 }, { -6293, 10, -4 }, { -7995, 10, -4 }, { -2907, 10, -4 }, { -3002, 10, -3 }, { -24671, 10, -4 }, { -28869, 10, -4 }, { -211, 10, -2 }, { 7434, 10, -4 }, { 6158, 10, -4 }, { -4279, 10, -4 }, { -9029, 10, -4 }, { 2703, 10, -4 }, { -13447, 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 "0028EBA600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 352826, 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 { 30466, 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 { "10382601 240 17240770583586573020", "10670039 82 18410298012413306909", "10764073 3 17842809211126890266", "11582403 64 16053174914587852914", "11640471 11 17607239050480326606", "11725454 13 16484688178498701010", "12173636 292 18194401332003211975", "12422481 6 17899107470322523224", "12633257 1 16950833756613729265", "12644460 14 17458064841611315152", "12788726 201 17826793947568347595", "13965767 371 18190158149138436272", "14251757 17 17275390919142535321", "15664445 248 16179322205818374798", "1601671 61 18261955146283274156", "16752209 62 18268429208091763591", "17357990 137 17896587578518280806", "17810953 82 18052258397869654721", "17921350 177 16593075561027921853", "1813 80 17533187849168481394", "18186145 218 17561088054826965203", "20233049 118 18342170107355806280", "20539784 86 15647317668015897434", "21304253 335 18270386205835188042", "21503847 285 17822859662834710321", "21864079 5 18263927798955846773", "23419403 2 17769349662443976294", "235170 7 15625926656645254557", "23526113 38 17343523368591627566", "23557571 272 17488454355461356459", "2637199 183 17968391146541303492", "445580 8 18113620075382487997", "474 4 18186800253981328915", "513532 50 17202474512055496693", "5161694 15 17346048864631774316", "5262128 65 16558198227333565241", "5283173 99 18198352955994082212", "57100710 29 18190171467715625878", "5895379 119 18193557998369494772" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 382, 10, 0 }, { 776, 10, -2 }, { 314, 10, -2 }, { 178, 10, -2 }, { 843, 10, -2 }, { 84, 10, -2 }, { 3, 10, -1 }, { -622, 10, -2 }, { -89, 10, -2 }, { 154, 10, -2 }, { -58, 10, -2 }, { -219, 10, -2 }, { -8, 10, -1 }, { -175, 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 { 786558, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2182, 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 "2012.02.08" }, value ivec { 1, 73, 57, 32, 25, 100, 16, 102, 59, 26, 19, 52, 61, 85, 35, 21, 5, 82, 64, 97, 86, 33, 48, 92, 44, 76, 3, 39, 54, 12, 95, 47, 45, 30, 106, 68, 37, 93, 53, 107, 23, 36, 80, 84, 43, 105, 98, 66, 38, 101, 87, 2, 65, 28, 56, 67, 89, 11, 8, 79, 60, 72, 99, 71, 62, 103, 24, 58, 42, 94, 81, 104, 13, 78, 69, 70, 75, 74, 14, 9, 7, 10, 91, 51, 4, 77, 96, 27, 50, 83, 22, 31, 49, 29, 63, 55, 41, 6, 17, 34, 18, 15, 20, 46, 40, 90, 88 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "22", "1 1.45", "12 -0.01", "13 -0.15", "14 -0.15", "15 0.09", "16 -0.15", "17 -0.15", "18 0.63", "19 0.48", "2 -0.65", "20 0.36", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "4 -0.43", "5 -0.57", "6 -0.85", "7 -0.56", "8 0.36", "9 0.36" } }, { 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 { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 7 acceptor", "5 6 8 9 10 11 rings", "6 12 13 14 15 16 17 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 } }