PC-Compounds ::= { { id { id cid 69912663 }, 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 }, element { o, o, o, o, o, n, n, n, n, 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, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17 }, aid2 { 12, 13, 10, 27, 11, 28, 15, 29, 16, 7, 12, 16, 17, 16, 18, 18, 31, 32, 11, 12, 14, 13, 19, 20, 15, 21, 22, 23, 24, 25, 26, 18, 30 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 12, below 14, parity any, type tetrahedral }, tetrahedral { center 11, above 3, top 10, bottom 13, below 19, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 6, bottom 10, below 20, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 11, bottom 15, below 21, parity any, type tetrahedral } }, 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 }, conformers { { x { { -1265, 10, -3 }, { -618, 10, -3 }, { -32133, 10, -4 }, { -33901, 10, -4 }, { 16512, 10, -4 }, { 8896, 10, -4 }, { 11593, 10, -4 }, { 32304, 10, -4 }, { 47789, 10, -4 }, { -10975, 10, -4 }, { -25659, 10, -4 }, { -4926, 10, -4 }, { -24544, 10, -4 }, { -7996, 10, -4 }, { -36363, 10, -4 }, { 19198, 10, -4 }, { 2392, 10, -3 }, { 35114, 10, -4 }, { -31387, 10, -4 }, { -6195, 10, -4 }, { -22665, 10, -4 }, { 2607, 10, -4 }, { -10579, 10, -4 }, { -13582, 10, -4 }, { -45587, 10, -4 }, { -37648, 10, -4 }, { -10708, 10, -4 }, { -33339, 10, -4 }, { -41616, 10, -4 }, { 26734, 10, -4 }, { 49556, 10, -4 }, { 5589, 10, -3 } }, y { { -9021, 10, -4 }, { 742, 10, -3 }, { 14298, 10, -4 }, { -27329, 10, -4 }, { 17348, 10, -4 }, { -163, 10, -4 }, { -11106, 10, -4 }, { 3939, 10, -4 }, { -10711, 10, -4 }, { 11708, 10, -4 }, { 7757, 10, -4 }, { 3102, 10, -4 }, { -7254, 10, -4 }, { 26554, 10, -4 }, { -13468, 10, -4 }, { 7516, 10, -4 }, { -14215, 10, -4 }, { -6374, 10, -4 }, { 9589, 10, -4 }, { 795, 10, -3 }, { -12709, 10, -4 }, { 28619, 10, -4 }, { 30295, 10, -4 }, { 32379, 10, -4 }, { -12194, 10, -4 }, { -9153, 10, -4 }, { 12691, 10, -4 }, { 23614, 10, -4 }, { -31056, 10, -4 }, { -22918, 10, -4 }, { -18866, 10, -4 }, { -5834, 10, -4 } }, z { { 5041, 10, -4 }, { -19373, 10, -4 }, { 5145, 10, -4 }, { 6042, 10, -4 }, { 15221, 10, -4 }, { 2543, 10, -4 }, { -5191, 10, -4 }, { 6049, 10, -4 }, { -4018, 10, -4 }, { -6591, 10, -4 }, { -5689, 10, -4 }, { 4523, 10, -4 }, { -2912, 10, -4 }, { -5052, 10, -4 }, { 4311, 10, -4 }, { 8279, 10, -4 }, { -7098, 10, -4 }, { -1231, 10, -4 }, { -14841, 10, -4 }, { 14281, 10, -4 }, { -12248, 10, -4 }, { -6868, 10, -4 }, { 4903, 10, -4 }, { -12465, 10, -4 }, { -1435, 10, -4 }, { 14288, 10, -4 }, { -26177, 10, -4 }, { 264, 10, -3 }, { 10641, 10, -4 }, { -1323, 10, -3 }, { -979, 10, -3 }, { -346, 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 "042AC85700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 53409, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66031, 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 { "10608611 8 18342167847923745304", "11578080 2 15939186392267970668", "12032990 46 18409730702798898427", "12500047 106 18263639568053426493", "12969540 114 17898553299483059581", "13214271 11 18342168964451497645", "13296908 3 18409727391400134211", "15219456 202 18343576365268294032", "15309172 13 16702301234882280110", "15501101 241 18271246152386464601", "15653759 3 18408882923652139746", "16945 1 18189890929289841613", "17804303 29 18412832382319785187", "17844478 74 18341890796731382588", "18175812 5 18413386544559102973", "19049666 15 18125997161774711020", "19141452 34 18343025536372530003", "200 152 17274528858844505909", "20201158 50 18272084938225113782", "20871998 22 18191588755911231627", "20871999 31 17967809444966461135", "21061003 4 17775564230316430640", "21501502 16 18408892857795671596", "22094290 60 18334017159842439244", "22112679 90 17749972010679994621", "22802520 49 18342167843554873000", "23402539 116 17530966860885479630", "23419403 2 17320665651247495277", "23557571 272 18408890607127066878", "23559900 14 18266456508676132830", "2748010 2 18339625841448830397", "31174 14 18129093597061765784", "3286 77 18272931665141567962", "474 4 15336833249706751570", "5104073 3 18342736304320399650", "6049 1 18341887519592474520", "7364860 26 17903644321381119949", "77492 1 15410887492045729176", "81228 2 18187082828427560289", "8809292 202 18411137991835840378" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32116, 10, -2 }, { 668, 10, -2 }, { 225, 10, -2 }, { 11, 10, -1 }, { 341, 10, -2 }, { 11, 10, -2 }, { -14, 10, -2 }, { -343, 10, -2 }, { 41, 10, -2 }, { -163, 10, -2 }, { 12, 10, -2 }, { 1, 10, -1 }, { 32, 10, -2 }, { 112, 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 { 676518, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1794, 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, 2, 63, 98, 24, 76, 106, 42, 15, 68, 47, 95, 30, 84, 16, 44, 66, 92, 104, 21, 27, 25, 101, 91, 33, 99, 28, 82, 105, 56, 23, 58, 57, 87, 80, 3, 107, 103, 77, 35, 69, 37, 78, 93, 26, 38, 88, 6, 13, 43, 61, 86, 34, 75, 41, 60, 45, 5, 14, 90, 12, 85, 74, 100, 51, 67, 97, 8, 7, 53, 94, 54, 50, 81, 49, 31, 32, 9, 102, 17, 96, 29, 71, 65, 36, 62, 22, 83, 59, 39, 52, 70, 10, 46, 40, 18, 48, 64, 55, 11, 73, 72, 19, 4, 79, 20, 89 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.56", "10 0.28", "11 0.28", "12 0.58", "13 0.28", "15 0.28", "16 0.84", "17 0.39", "18 0.5", "2 -0.68", "27 0.4", "28 0.4", "29 0.4", "3 -0.68", "30 0.06", "31 0.4", "32 0.4", "4 -0.68", "5 -0.57", "6 -0.3", "7 -0.51", "8 -0.66", "9 -0.85" } }, { 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 { 3, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 1 10 11 12 13 rings", "6 6 7 8 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }