PC-Compounds ::= { { id { id cid 65326326 }, 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 }, element { br, o, o, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 14, 7, 8, 15, 19, 6, 9, 10, 7, 13, 14, 16, 22, 23, 20, 21, 11, 12, 11, 24, 12, 25, 26, 27, 15, 28, 17, 18, 29, 30, 31, 18, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, 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, 35, 36 }, conformers { { x { { 14259, 10, -4 }, { -4049, 10, -4 }, { 46993, 10, -4 }, { -45206, 10, -4 }, { 18355, 10, -4 }, { -5999, 10, -3 }, { 3844, 10, -4 }, { -17544, 10, -4 }, { -39674, 10, -4 }, { -36905, 10, -4 }, { -25845, 10, -4 }, { -23075, 10, -4 }, { 26, 10, -1 }, { 24243, 10, -4 }, { 3953, 10, -3 }, { -64889, 10, -4 }, { 37774, 10, -4 }, { 45418, 10, -4 }, { 60763, 10, -4 }, { 1377, 10, -4 }, { 2133, 10, -4 }, { -65041, 10, -4 }, { -63032, 10, -4 }, { -46032, 10, -4 }, { -41102, 10, -4 }, { -21591, 10, -4 }, { -17268, 10, -4 }, { 21533, 10, -4 }, { -62399, 10, -4 }, { -75759, 10, -4 }, { -60363, 10, -4 }, { 42525, 10, -4 }, { 55862, 10, -4 }, { 65164, 10, -4 }, { 61975, 10, -4 }, { 66191, 10, -4 } }, y { { -30772, 10, -4 }, { -2824, 10, -4 }, { 19993, 10, -4 }, { 535, 10, -4 }, { -2301, 10, -4 }, { 175, 10, -3 }, { -1043, 10, -4 }, { -1728, 10, -4 }, { -2225, 10, -4 }, { 2166, 10, -4 }, { -3357, 10, -4 }, { 1033, 10, -4 }, { 9347, 10, -4 }, { -14666, 10, -4 }, { 863, 10, -3 }, { 16057, 10, -4 }, { -15385, 10, -4 }, { -3737, 10, -4 }, { 18528, 10, -4 }, { -8431, 10, -4 }, { 8974, 10, -4 }, { -4899, 10, -4 }, { -172, 10, -3 }, { -3498, 10, -4 }, { 4334, 10, -4 }, { -5505, 10, -4 }, { 2408, 10, -4 }, { 19054, 10, -4 }, { 19671, 10, -4 }, { 16538, 10, -4 }, { 22893, 10, -4 }, { -24936, 10, -4 }, { -5016, 10, -4 }, { 28553, 10, -4 }, { 14453, 10, -4 }, { 12694, 10, -4 } }, z { { 2241, 10, -4 }, { -4038, 10, -4 }, { -524, 10, -4 }, { 167, 10, -4 }, { 4107, 10, -4 }, { 1682, 10, -4 }, { 7715, 10, -4 }, { -2658, 10, -4 }, { -12337, 10, -4 }, { 11259, 10, -4 }, { -1375, 10, -3 }, { 9847, 10, -4 }, { 3442, 10, -4 }, { 1461, 10, -4 }, { 128, 10, -4 }, { -406, 10, -4 }, { -1851, 10, -4 }, { -2517, 10, -4 }, { -3968, 10, -4 }, { 15445, 10, -4 }, { 11884, 10, -4 }, { -5435, 10, -4 }, { 11637, 10, -4 }, { -2106, 10, -3 }, { 21048, 10, -4 }, { -23515, 10, -4 }, { 189, 10, -2 }, { 5454, 10, -4 }, { -1044, 10, -3 }, { 785, 10, -4 }, { 6857, 10, -4 }, { -3944, 10, -4 }, { -5146, 10, -4 }, { -402, 10, -3 }, { -14062, 10, -4 }, { 3547, 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 "03E4CCF600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 638324, 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 { 30447, 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 { "10411042 1 17833551194320347074", "10595046 47 18341611495619904073", "11796584 16 14333406761749616798", "12107183 9 17407124257912684603", "12166972 35 10737290138379861143", "12236239 1 18131913754382426359", "12403259 415 17603578591218841862", "12596602 18 18272373083613193075", "12616971 3 18342726399735736150", "12730499 353 18260835886148308858", "12788726 201 17274830112488474217", "13533116 47 18201155456181832875", "13631057 29 18125713737342667751", "13760787 19 18059850680003496519", "13955234 65 18187921721313656906", "14528608 73 18343020007952489437", "15048467 5 18410855469114105545", "17834072 33 18272930535786870967", "17844677 252 18335988558447890957", "17870717 6 15195289750592961941", "17980427 23 16734115720033842902", "18222031 100 14476958990918268936", "18335252 98 18337677511941452971", "19427546 62 18335142041958389034", "204376 136 18335138734791451002", "20612939 158 18342181042506123766", "20645477 70 18338515235957822274", "21150785 3 18272360997965450437", "220451 1 17703790323754370279", "23402539 116 14189569707698794745", "23402655 69 18272367611703447902", "23532345 1 18408887313008729834", "23557571 272 16515968047400876055", "29717793 49 17632581513600354652", "300161 21 17918267662404779224", "3004659 81 17561087952095948870", "335352 9 18411143542072978950", "4073 2 18187088381788911907", "42630746 31 18412544297852883018", "474 4 18410294756859556216", "542803 24 18272368672491648669", "543368 44 18059573649932971217", "59682541 52 17774459217621695228", "6025842 7 18412826859240288678", "621550 34 17968090885082533358", "633830 44 18343590616170508614", "7495541 125 13045955611569779013", "8272917 22 18341050718218866830" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38521, 10, -2 }, { 1478, 10, -2 }, { 209, 10, -2 }, { 99, 10, -2 }, { 821, 10, -2 }, { 105, 10, -2 }, { -9, 10, -2 }, { -85, 10, -1 }, { -123, 10, -2 }, { -323, 10, -2 }, { 2, 10, -2 }, { 84, 10, -2 }, { 5, 10, -2 }, { -4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 79816, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2269, 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 { 1, 95, 73, 68, 89, 97, 22, 99, 61, 58, 111, 118, 105, 81, 50, 21, 53, 122, 41, 25, 110, 106, 39, 48, 46, 59, 78, 42, 38, 56, 54, 29, 19, 107, 5, 32, 114, 47, 14, 45, 104, 3, 112, 62, 101, 79, 44, 93, 18, 60, 28, 103, 83, 76, 98, 4, 85, 26, 80, 24, 11, 31, 87, 74, 92, 2, 100, 55, 86, 20, 8, 88, 102, 40, 15, 72, 75, 10, 96, 116, 84, 91, 30, 43, 17, 77, 82, 12, 90, 65, 27, 119, 117, 69, 9, 121, 52, 7, 6, 51, 120, 23, 71, 108, 37, 123, 16, 34, 49, 115, 64, 13, 109, 63, 35, 66, 36, 33, 113, 70, 94, 57, 67 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.11", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.11", "15 0.08", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.36", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.36", "32 0.15", "33 0.15", "4 -0.14", "5 -0.14", "6 0.14", "7 0.42", "8 0.08", "9 -0.15" } }, { 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 { 5, 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 { "6", "1 1 hydrophobe", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "6 4 8 9 10 11 12 rings", "6 5 13 14 15 17 18 rings" } } }, count { heavy-atom 19, 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 } } }