PC-Compounds ::= { { id { id cid 60160129 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 18 }, aid2 { 17, 14, 17, 36, 4, 5, 9, 6, 19, 20, 10, 11, 21, 7, 22, 23, 8, 24, 25, 9, 26, 27, 28, 12, 13, 29, 30, 31, 14, 32, 15, 33, 16, 16, 34, 35, 18, 37, 38, 39 }, order { double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 10, bottom 11, 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, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 47691, 10, -4 }, { 2747, 10, -3 }, { -24542, 10, -4 }, { -31672, 10, -4 }, { -16211, 10, -4 }, { -42442, 10, -4 }, { -37553, 10, -4 }, { -33503, 10, -4 }, { -25583, 10, -4 }, { -2033, 10, -4 }, { -16513, 10, -4 }, { 6196, 10, -4 }, { 2775, 10, -4 }, { 19233, 10, -4 }, { 15811, 10, -4 }, { 24041, 10, -4 }, { 40714, 10, -4 }, { 4612, 10, -3 }, { -36427, 10, -4 }, { -24238, 10, -4 }, { -20889, 10, -4 }, { -51434, 10, -4 }, { -45336, 10, -4 }, { -45369, 10, -4 }, { -2896, 10, -3 }, { -27636, 10, -4 }, { -42461, 10, -4 }, { -20524, 10, -4 }, { -10972, 10, -4 }, { -11863, 10, -4 }, { -26788, 10, -4 }, { 2634, 10, -4 }, { -3514, 10, -4 }, { 19543, 10, -4 }, { 33999, 10, -4 }, { 23238, 10, -4 }, { 39888, 10, -4 }, { 4618, 10, -3 }, { 56339, 10, -4 } }, y { { -4201, 10, -4 }, { -9448, 10, -4 }, { 1901, 10, -4 }, { 4567, 10, -4 }, { 13145, 10, -4 }, { -5795, 10, -4 }, { -19945, 10, -4 }, { -21505, 10, -4 }, { -9883, 10, -4 }, { 12722, 10, -4 }, { 13399, 10, -4 }, { 1832, 10, -4 }, { 23224, 10, -4 }, { 1442, 10, -4 }, { 22835, 10, -4 }, { 11944, 10, -4 }, { -11581, 10, -4 }, { -24655, 10, -4 }, { 14445, 10, -4 }, { 4768, 10, -4 }, { 22588, 10, -4 }, { -3785, 10, -4 }, { -4856, 10, -4 }, { -27217, 10, -4 }, { -2219, 10, -3 }, { -30696, 10, -4 }, { -22649, 10, -4 }, { -11754, 10, -4 }, { 5206, 10, -4 }, { 22653, 10, -4 }, { 13275, 10, -4 }, { -6386, 10, -4 }, { 31773, 10, -4 }, { 31018, 10, -4 }, { 12357, 10, -4 }, { -16698, 10, -4 }, { -32923, 10, -4 }, { -24518, 10, -4 }, { -26143, 10, -4 } }, z { { -7371, 10, -4 }, { 3558, 10, -4 }, { 2738, 10, -4 }, { -10287, 10, -4 }, { 8139, 10, -4 }, { -1361, 10, -3 }, { -10757, 10, -4 }, { 3902, 10, -4 }, { 9127, 10, -4 }, { 2758, 10, -4 }, { 2345, 10, -3 }, { 5634, 10, -4 }, { -5065, 10, -4 }, { 687, 10, -4 }, { -10009, 10, -4 }, { -7137, 10, -4 }, { -491, 10, -4 }, { 4735, 10, -4 }, { -10046, 10, -4 }, { -18353, 10, -4 }, { 5016, 10, -4 }, { -7646, 10, -4 }, { -24138, 10, -4 }, { -13226, 10, -4 }, { -17206, 10, -4 }, { 5008, 10, -4 }, { 10122, 10, -4 }, { 18537, 10, -4 }, { 2815, 10, -3 }, { 27078, 10, -4 }, { 27271, 10, -4 }, { 11782, 10, -4 }, { -7397, 10, -4 }, { -16101, 10, -4 }, { -11322, 10, -4 }, { 9315, 10, -4 }, { 1213, 10, -4 }, { 1567, 10, -3 }, { 1139, 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 "0395F88100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 366644, 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 { 25372, 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 { "11046707 91 18271525312655442290", "11137873 295 18113625585898874745", "11578080 2 18200577159878402841", "11769659 78 18342459261306890872", "11806522 49 18411701019525934288", "12553582 1 18115317670064782642", "12892183 10 11599736120500074391", "13544653 18 18130499816382682600", "13583140 156 15338264629093903882", "13911987 19 17323253965833559525", "14123255 52 9223232953081920742", "14178342 30 17630624331009877616", "14251764 38 12109228935207903838", "14289901 80 16702304512422283480", "14576447 43 18409451427335969454", "15099037 8 18341338859037354033", "15375462 189 17914066553561764427", "15415430 10 18411136909883818314", "15534591 1 7925622306586869872", "15775835 57 8070031068820401757", "15842332 3 18198087882780043800", "1741750 31 10737287952299159028", "18186145 218 16877937278491298577", "19141452 34 18125163736271849928", "193927 3 18201729461064485214", "19784866 240 18201999958642714559", "200 152 18343580763446608839", "20281475 54 18339084787718446234", "20291156 8 18412265059862998118", "20645477 56 13118295745266892736", "20645477 70 18114462387024575449", "20671657 53 18408322211266026861", "21069387 34 18410011048246546597", "21452121 71 18272653458693355848", "21634736 98 18337394954063069966", "21731516 1 17488474138233709225", "22112679 90 18200055982860817432", "221490 88 18115876380421304274", "22646028 28 18343585161266416143", "23114952 82 17678177294247134765", "23402539 116 18115028490185767962", "23403322 49 18412539920896261967", "23503958 8 17988081089060480226", "23557571 272 16056332630172861361", "23559900 14 18341600551368533552", "23598288 3 17987819465686433617", "27216 239 9943806703439504847", "339767 52 18337941338417554618", "46194498 28 17168708677390924087", "463206 1 17916008243937128127", "5161694 15 17676759950965617511", "85463 6 17704351086967966783", "9709674 26 17970626509605083779" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35958, 10, -2 }, { 881, 10, -2 }, { 264, 10, -2 }, { 142, 10, -2 }, { 502, 10, -2 }, { 32, 10, -2 }, { -47, 10, -2 }, { 745, 10, -2 }, { 221, 10, -2 }, { 82, 10, -2 }, { 11, 10, -2 }, { -119, 10, -2 }, { -42, 10, -2 }, { -122, 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 { 747058, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2034, 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 { 2, 54, 22, 49, 11, 37, 30, 48, 57, 53, 5, 35, 50, 17, 29, 14, 27, 36, 15, 51, 44, 19, 55, 43, 38, 24, 46, 21, 18, 8, 1, 59, 25, 52, 4, 45, 28, 13, 58, 26, 40, 42, 6, 10, 34, 47, 20, 9, 16, 12, 41, 31, 32, 3, 60, 56, 23, 33, 7, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.57", "10 -0.14", "12 -0.15", "13 -0.15", "14 0.12", "15 -0.15", "16 -0.15", "17 0.57", "18 0.06", "2 -0.55", "28 0.15", "3 -0.28", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "4 0.14", "5 0.28", "8 0.14", "9 -0.29" } }, { 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 { 48, 10, -1 } }, { 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 { "5", "1 1 acceptor", "1 11 hydrophobe", "1 2 donor", "6 10 12 13 14 15 16 rings", "6 3 4 6 7 8 9 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }