PC-Compounds ::= { { id { id cid 69879200 }, 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, 44, 45 }, element { o, o, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23 }, aid2 { 16, 19, 9, 39, 14, 22, 22, 6, 7, 24, 25, 8, 9, 11, 12, 10, 15, 13, 14, 26, 17, 27, 18, 28, 14, 29, 30, 31, 32, 17, 18, 33, 34, 20, 35, 36, 21, 37, 38, 40, 41, 42, 23, 43, 44, 45 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -46142, 10, -4 }, { 20826, 10, -4 }, { 47671, 10, -4 }, { 35442, 10, -4 }, { 1549, 10, -4 }, { 1388, 10, -3 }, { -11058, 10, -4 }, { 16186, 10, -4 }, { 22928, 10, -4 }, { 27541, 10, -4 }, { -12131, 10, -4 }, { -21777, 10, -4 }, { 34283, 10, -4 }, { 36591, 10, -4 }, { 6633, 10, -4 }, { -3464, 10, -3 }, { -23922, 10, -4 }, { -33568, 10, -4 }, { -53759, 10, -4 }, { -61326, 10, -4 }, { -69572, 10, -4 }, { 45819, 10, -4 }, { 58544, 10, -4 }, { 81, 10, -3 }, { 2656, 10, -4 }, { 29422, 10, -4 }, { -3958, 10, -4 }, { -21116, 10, -4 }, { 41382, 10, -4 }, { -2459, 10, -4 }, { 4128, 10, -4 }, { 11015, 10, -4 }, { -24709, 10, -4 }, { -41764, 10, -4 }, { -47302, 10, -4 }, { -60802, 10, -4 }, { -54242, 10, -4 }, { -67838, 10, -4 }, { 28108, 10, -4 }, { -76959, 10, -4 }, { -63196, 10, -4 }, { -7493, 10, -3 }, { 66404, 10, -4 }, { 56951, 10, -4 }, { 61472, 10, -4 } }, y { { 3715, 10, -4 }, { -24352, 10, -4 }, { 9489, 10, -4 }, { 25638, 10, -4 }, { -23418, 10, -4 }, { -14607, 10, -4 }, { -16251, 10, -4 }, { -5543, 10, -4 }, { -15573, 10, -4 }, { 2554, 10, -4 }, { -9527, 10, -4 }, { -16266, 10, -4 }, { -7475, 10, -4 }, { 1587, 10, -4 }, { -4298, 10, -4 }, { -2837, 10, -4 }, { -282, 10, -3 }, { -956, 10, -3 }, { 9053, 10, -4 }, { 21308, 10, -4 }, { 2764, 10, -3 }, { 21803, 10, -4 }, { 29738, 10, -4 }, { -28364, 10, -4 }, { -31823, 10, -4 }, { 9661, 10, -4 }, { -9465, 10, -4 }, { -21518, 10, -4 }, { -8173, 10, -4 }, { 917, 10, -4 }, { -1402, 10, -3 }, { 157, 10, -3 }, { 2385, 10, -4 }, { -10053, 10, -4 }, { 12177, 10, -4 }, { 1424, 10, -4 }, { 28651, 10, -4 }, { 18512, 10, -4 }, { -23588, 10, -4 }, { 20576, 10, -4 }, { 30897, 10, -4 }, { 36394, 10, -4 }, { 24309, 10, -4 }, { 39347, 10, -4 }, { 31617, 10, -4 } }, z { { -9278, 10, -4 }, { -17105, 10, -4 }, { 302, 10, -3 }, { -8711, 10, -4 }, { 3849, 10, -4 }, { 3673, 10, -4 }, { 382, 10, -4 }, { 14023, 10, -4 }, { -6897, 10, -4 }, { 138, 10, -2 }, { -11792, 10, -4 }, { 9309, 10, -4 }, { -7121, 10, -4 }, { 3229, 10, -4 }, { 25437, 10, -4 }, { -6113, 10, -4 }, { -15039, 10, -4 }, { 6062, 10, -4 }, { 1544, 10, -4 }, { -3344, 10, -4 }, { 7719, 10, -4 }, { -3477, 10, -4 }, { -3171, 10, -4 }, { 13617, 10, -4 }, { -3128, 10, -4 }, { 21811, 10, -4 }, { -18944, 10, -4 }, { 188, 10, -2 }, { -15327, 10, -4 }, { 22323, 10, -4 }, { 29775, 10, -4 }, { 33597, 10, -4 }, { -24545, 10, -4 }, { 13169, 10, -4 }, { 9855, 10, -4 }, { 5059, 10, -4 }, { -7366, 10, -4 }, { -11713, 10, -4 }, { -23506, 10, -4 }, { 11639, 10, -4 }, { 16, 10, -1 }, { 3918, 10, -4 }, { -8476, 10, -4 }, { -8146, 10, -4 }, { 7188, 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 "042A45A000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 684935, 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 { 30446, 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 { "11796584 16 10086830054846183314", "12596602 18 17967816016667545833", "13103583 49 11458690660987558551", "13955234 65 17897161317398577499", "14178342 30 13841363136203607126", "14251751 18 9007062357391457085", "14251764 75 18188215402260491765", "14341114 328 17604138346069951032", "15163728 17 18189066446367508598", "15183329 4 15697713715272680449", "15188451 53 11530484437313320505", "15209294 21 16661473169004329082", "15210252 30 18343577447553217056", "15238133 3 18200015288060986306", "15342168 16 18410288104039597895", "15840311 113 18266466408855591677", "16752209 62 13758354449677437855", "19438510 23 18260828236743028712", "20715895 44 18412544319164208752", "20775530 9 11958641987088418828", "21637258 2 11815627371850097028", "22289505 5 17631728266670382899", "22393880 68 16414904370127773462", "22620623 9 14332313821379872034", "25222932 49 8142076555382770688", "270888 7 18409727386999977173", "2838139 119 18194116546229182012", "316301 35 9295282837590463324", "3472631 163 18334572451921997455", "34797466 226 18272092652746071991", "392239 28 15864628495835168072", "427121 178 16950280702602710666", "439807 62 9655280554940447585", "463206 1 10807930496595305405", "465052 167 11386365933142761274", "5104073 3 17676201394436861803", "57724786 102 18335693919190637690", "59682541 52 16630253515232758780", "633830 44 18339072705918044191", "76465 3 9583522027210037315", "7808743 9 18335696203970587067", "7970288 3 9583524213248826765" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44985, 10, -2 }, { 1401, 10, -2 }, { 31, 10, -1 }, { 157, 10, -2 }, { 1384, 10, -2 }, { 199, 10, -2 }, { -48, 10, -2 }, { 175, 10, -1 }, { 68, 10, -2 }, { -114, 10, -2 }, { 4, 10, -1 }, { -24, 10, -2 }, { -45, 10, -2 }, { -59, 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 { 946946, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2528, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 96, 34, 13, 91, 181, 147, 51, 113, 105, 122, 80, 41, 15, 37, 141, 95, 35, 65, 115, 159, 25, 182, 85, 89, 72, 48, 28, 134, 132, 57, 56, 156, 169, 168, 177, 117, 175, 47, 133, 52, 118, 124, 93, 137, 87, 119, 76, 166, 172, 178, 18, 8, 23, 98, 90, 36, 38, 140, 58, 42, 82, 86, 14, 69, 99, 160, 125, 165, 79, 39, 16, 10, 152, 121, 155, 162, 149, 59, 116, 21, 54, 101, 30, 157, 151, 94, 6, 112, 12, 148, 136, 75, 146, 107, 19, 142, 78, 31, 74, 145, 154, 167, 103, 46, 88, 139, 163, 7, 83, 3, 50, 40, 20, 120, 66, 68, 24, 45, 2, 49, 164, 92, 171, 109, 150, 129, 5, 123, 26, 138, 9, 73, 170, 144, 63, 110, 179, 111, 60, 33, 61, 62, 143, 70, 97, 102, 22, 114, 130, 17, 104, 67, 106, 32, 126, 131, 176, 173, 71, 81, 180, 4, 84, 158, 11, 43, 27, 174, 44, 64, 55, 128, 29, 53, 108, 100, 127, 77, 153, 161, 135 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.08", "15 0.14", "16 0.08", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.53", "22 0.66", "23 0.06", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.23", "33 0.15", "34 0.15", "39 0.45", "4 -0.57", "5 0.29", "6 -0.14", "7 -0.14", "8 -0.14", "9 0.08" } }, { 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 { 7, 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 acceptor", "1 2 donor", "1 21 hydrophobe", "1 4 acceptor", "6 6 8 9 10 13 14 rings", "6 7 11 12 16 17 18 rings" } } }, count { heavy-atom 23, 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 9 } } }