PC-Compounds ::= { { id { id cid 54755857 }, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { o, o, o, o, o, o, n, n, n, c, c, c, 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, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 22, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30 }, aid2 { 10, 13, 15, 18, 23, 8, 8, 31, 19, 23, 48, 22, 31, 57, 58, 11, 14, 32, 20, 33, 34, 15, 16, 35, 36, 21, 22, 37, 38, 39, 40, 41, 29, 42, 43, 21, 23, 24, 19, 26, 27, 45, 46, 47, 44, 25, 25, 49, 50, 28, 51, 30, 52, 30, 31, 53, 54, 55, 56 }, order { single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 14, below 32, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 38116, 10, -4 }, { -21675, 10, -4 }, { -3826, 10, -4 }, { 60939, 10, -4 }, { 63074, 10, -4 }, { -70709, 10, -4 }, { -8201, 10, -4 }, { 56031, 10, -4 }, { -71447, 10, -4 }, { 33376, 10, -4 }, { 33104, 10, -4 }, { -15267, 10, -4 }, { 33372, 10, -4 }, { 42535, 10, -4 }, { -23764, 10, -4 }, { -16905, 10, -4 }, { 14539, 10, -4 }, { -28728, 10, -4 }, { -22155, 10, -4 }, { 24315, 10, -4 }, { 1964, 10, -3 }, { 42005, 10, -4 }, { -94, 10, -4 }, { 23171, 10, -4 }, { 36903, 10, -4 }, { -42669, 10, -4 }, { -29524, 10, -4 }, { -50037, 10, -4 }, { -8077, 10, -4 }, { -43466, 10, -4 }, { -64573, 10, -4 }, { 23187, 10, -4 }, { 43259, 10, -4 }, { 29505, 10, -4 }, { -17994, 10, -4 }, { -4743, 10, -4 }, { 39659, 10, -4 }, { 4213, 10, -3 }, { 52967, 10, -4 }, { -20889, 10, -4 }, { -34293, 10, -4 }, { -14317, 10, -4 }, { -27371, 10, -4 }, { 13205, 10, -4 }, { 14053, 10, -4 }, { 24026, 10, -4 }, { 28128, 10, -4 }, { -3733, 10, -4 }, { 194, 10, -2 }, { 4351, 10, -3 }, { -4776, 10, -3 }, { -25225, 10, -4 }, { -10593, 10, -4 }, { -9414, 10, -4 }, { 2494, 10, -4 }, { -48547, 10, -4 }, { -67274, 10, -4 }, { -816, 10, -2 } }, y { { 824, 10, -3 }, { 13039, 10, -4 }, { -33196, 10, -4 }, { -9515, 10, -4 }, { -14076, 10, -4 }, { 1635, 10, -4 }, { -10767, 10, -4 }, { -1271, 10, -3 }, { -20408, 10, -4 }, { 18546, 10, -4 }, { 31784, 10, -4 }, { 35907, 10, -4 }, { -4349, 10, -4 }, { 19394, 10, -4 }, { 24406, 10, -4 }, { 48449, 10, -4 }, { -19424, 10, -4 }, { 1717, 10, -4 }, { -10149, 10, -4 }, { 31078, 10, -4 }, { -6633, 10, -4 }, { -14858, 10, -4 }, { -21857, 10, -4 }, { -29932, 10, -4 }, { -27648, 10, -4 }, { 2177, 10, -4 }, { -21552, 10, -4 }, { -9227, 10, -4 }, { 59776, 10, -4 }, { -21092, 10, -4 }, { -8753, 10, -4 }, { 16546, 10, -4 }, { 34436, 10, -4 }, { 39817, 10, -4 }, { 38022, 10, -4 }, { 32811, 10, -4 }, { 27662, 10, -4 }, { 10138, 10, -4 }, { 20796, 10, -4 }, { 2197, 10, -3 }, { 27434, 10, -4 }, { 46223, 10, -4 }, { 51703, 10, -4 }, { 1575, 10, -4 }, { 2831, 10, -3 }, { 40833, 10, -4 }, { 23776, 10, -4 }, { -2068, 10, -4 }, { -39961, 10, -4 }, { -35932, 10, -4 }, { 11379, 10, -4 }, { -31093, 10, -4 }, { 62462, 10, -4 }, { 68659, 10, -4 }, { 56945, 10, -4 }, { -30303, 10, -4 }, { -29271, 10, -4 }, { -20353, 10, -4 } }, z { { 4902, 10, -4 }, { -6936, 10, -4 }, { 5114, 10, -4 }, { -12442, 10, -4 }, { 8925, 10, -4 }, { -3715, 10, -4 }, { -415, 10, -4 }, { -1357, 10, -4 }, { 2566, 10, -4 }, { -3736, 10, -4 }, { 3934, 10, -4 }, { -3888, 10, -4 }, { 269, 10, -3 }, { -15871, 10, -4 }, { 1329, 10, -4 }, { 4651, 10, -4 }, { 1344, 10, -4 }, { -3775, 10, -4 }, { -52, 10, -3 }, { 16353, 10, -4 }, { 3568, 10, -4 }, { -415, 10, -4 }, { 2299, 10, -4 }, { -1759, 10, -4 }, { -264, 10, -3 }, { -3834, 10, -4 }, { 2677, 10, -4 }, { -635, 10, -4 }, { -336, 10, -4 }, { 262, 10, -3 }, { -697, 10, -4 }, { -729, 10, -3 }, { 7123, 10, -4 }, { -26, 10, -2 }, { -14303, 10, -4 }, { -4125, 10, -4 }, { -22441, 10, -4 }, { -21706, 10, -4 }, { -12834, 10, -4 }, { 1163, 10, -3 }, { 125, 10, -3 }, { 15069, 10, -4 }, { 4527, 10, -4 }, { 6601, 10, -4 }, { 13739, 10, -4 }, { 21311, 10, -4 }, { 23558, 10, -4 }, { -3176, 10, -4 }, { -3577, 10, -4 }, { -5081, 10, -4 }, { -6578, 10, -4 }, { 5362, 10, -4 }, { -10645, 10, -4 }, { 5916, 10, -4 }, { 0, 10, 0 }, { 5209, 10, -4 }, { 509, 10, -3 }, { 2529, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.05" }, value sval "0343821100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1030064, 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 { 66055, 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 { "10439779 11 17977088073354050400", "11014199 57 18337392617559169708", "12107183 9 17325198533909629658", "12107698 1 18334292046160294570", "12166972 35 17749110010595773685", "12788726 201 18261387785657020211", "13402501 40 18409164432777663562", "13560911 43 18334289873233793608", "1361 2 18194679504519038073", "14466204 15 18337101256094907346", "14725015 67 18338787940689871178", "15320467 1 17978509737198690792", "15400415 2 17257933127501293681", "15483637 11 18194965136581655057", "15927050 60 17403463365254803581", "19311894 1 17764029060408328098", "19611394 137 17753342163948383155", "19930381 70 18266454485139849057", "21133410 127 17824252933025728708", "221357 26 18413390908552149014", "23559900 14 18335699493873409111", "283562 15 18190178989052933835", "3004659 81 18186517717588377562", "350125 39 18408604747120790998", "46194498 28 18202290182304491646", "5776283 40 18193286415288211060", "58083652 198 18408040728638086401" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58781, 10, -2 }, { 1475, 10, -2 }, { 625, 10, -2 }, { 91, 10, -2 }, { 919, 10, -2 }, { 1067, 10, -2 }, { 2, 10, -2 }, { -85, 10, -1 }, { 132, 10, -2 }, { -3, 10, -1 }, { -72, 10, -2 }, { -91, 10, -2 }, { 43, 10, -2 }, { 43, 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 { 1227868, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3342, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.05" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 42, 33, 16, 67, 43, 35, 63, 60, 65, 53, 54, 48, 31, 64, 34, 45, 68, 62, 61, 20, 51, 49, 70, 52, 39, 17, 14, 30, 56, 29, 57, 40, 37, 28, 10, 44, 9, 46, 50, 23, 69, 15, 47, 59, 27, 41, 22, 55, 26, 4, 38, 32, 12, 7, 21, 11, 8, 24, 19, 18, 58, 5, 2, 66, 3, 25, 6, 36, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.36", "10 0.28", "13 0.08", "15 0.28", "17 0.09", "18 0.08", "19 0.12", "2 -0.36", "21 -0.15", "22 0.13", "23 0.54", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.09", "3 -0.57", "30 -0.15", "31 0.54", "4 -0.52", "44 0.15", "48 0.37", "49 0.15", "5 -0.52", "50 0.15", "51 0.15", "52 0.15", "56 0.15", "57 0.37", "58 0.37", "6 -0.57", "7 -0.55", "8 0.91", "9 -0.8" } }, { 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 { 12, 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 20 hydrophobe", "1 29 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 9 donor", "6 13 17 21 22 24 25 rings", "6 18 19 26 27 28 30 rings" } } }, count { heavy-atom 31, 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 7 } } }