PC-Compounds ::= { { id { id cid 60193437 }, 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, 59, 60, 61, 62, 63 }, element { 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 10, 22, 15, 21, 17, 18, 28, 11, 12, 17, 13, 18, 19, 26, 28, 58, 10, 11, 14, 31, 13, 32, 33, 34, 15, 16, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 23, 20, 46, 47, 48, 21, 24, 25, 49, 50, 51, 52, 53, 54, 26, 55, 27, 56, 27, 57, 29, 30, 59, 60, 61, 62, 63 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 13, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 16, bottom 15, below 35, parity counterclockwise, 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, 59, 60, 61, 62, 63 }, conformers { { x { { -31927, 10, -4 }, { -6895, 10, -4 }, { -34266, 10, -4 }, { 8052, 10, -4 }, { 54581, 10, -4 }, { -36224, 10, -4 }, { -1132, 10, -4 }, { 48606, 10, -4 }, { -33002, 10, -4 }, { -23978, 10, -4 }, { -41939, 10, -4 }, { -28147, 10, -4 }, { -12225, 10, -4 }, { -41856, 10, -4 }, { -13934, 10, -4 }, { -35522, 10, -4 }, { -38839, 10, -4 }, { 7036, 10, -4 }, { -2, 10, -3 }, { 14058, 10, -4 }, { 6703, 10, -4 }, { -26119, 10, -4 }, { -47942, 10, -4 }, { 27984, 10, -4 }, { 13536, 10, -4 }, { 34674, 10, -4 }, { 27479, 10, -4 }, { 57502, 10, -4 }, { 71924, 10, -4 }, { 81832, 10, -4 }, { -26689, 10, -4 }, { -19886, 10, -4 }, { -43809, 10, -4 }, { -51823, 10, -4 }, { -26987, 10, -4 }, { -1538, 10, -3 }, { -8187, 10, -4 }, { -35882, 10, -4 }, { -47624, 10, -4 }, { -48997, 10, -4 }, { -14096, 10, -4 }, { -8848, 10, -4 }, { -36616, 10, -4 }, { -45558, 10, -4 }, { -30113, 10, -4 }, { -6943, 10, -4 }, { 10138, 10, -4 }, { -2339, 10, -4 }, { -32933, 10, -4 }, { -16513, 10, -4 }, { -25001, 10, -4 }, { -44062, 10, -4 }, { -58063, 10, -4 }, { -4842, 10, -3 }, { 32908, 10, -4 }, { 8307, 10, -4 }, { 32632, 10, -4 }, { 52731, 10, -4 }, { 72892, 10, -4 }, { 74152, 10, -4 }, { 79889, 10, -4 }, { 92055, 10, -4 }, { 81201, 10, -4 } }, y { { -30317, 10, -4 }, { 9154, 10, -4 }, { 32861, 10, -4 }, { -20449, 10, -4 }, { -11713, 10, -4 }, { 11487, 10, -4 }, { -18201, 10, -4 }, { 11044, 10, -4 }, { -11966, 10, -4 }, { -20419, 10, -4 }, { -2173, 10, -4 }, { 14723, 10, -4 }, { -27407, 10, -4 }, { -20842, 10, -4 }, { 19751, 10, -4 }, { 24554, 10, -4 }, { 21407, 10, -4 }, { -14452, 10, -4 }, { -12442, 10, -4 }, { -1548, 10, -4 }, { 10399, 10, -4 }, { -3427, 10, -3 }, { 17634, 10, -4 }, { -1473, 10, -4 }, { 22553, 10, -4 }, { 10734, 10, -4 }, { 22688, 10, -4 }, { 2, 10, -2 }, { 4966, 10, -4 }, { -6482, 10, -4 }, { -6012, 10, -4 }, { -13664, 10, -4 }, { -5811, 10, -4 }, { -1425, 10, -4 }, { 5389, 10, -4 }, { -32116, 10, -4 }, { -35562, 10, -4 }, { -27811, 10, -4 }, { -14749, 10, -4 }, { -26654, 10, -4 }, { 28587, 10, -4 }, { 22322, 10, -4 }, { 34409, 10, -4 }, { 20855, 10, -4 }, { 25882, 10, -4 }, { -4063, 10, -4 }, { -8838, 10, -4 }, { -20085, 10, -4 }, { -41374, 10, -4 }, { -39291, 10, -4 }, { -25691, 10, -4 }, { 8929, 10, -4 }, { 15751, 10, -4 }, { 25938, 10, -4 }, { -11088, 10, -4 }, { 32057, 10, -4 }, { 3226, 10, -3 }, { 20348, 10, -4 }, { 11507, 10, -4 }, { 10899, 10, -4 }, { -12508, 10, -4 }, { -2628, 10, -4 }, { -1309, 10, -3 } }, z { { -8214, 10, -4 }, { -3437, 10, -4 }, { 809, 10, -3 }, { -13293, 10, -4 }, { 1255, 10, -4 }, { -116, 10, -3 }, { 8125, 10, -4 }, { 621, 10, -4 }, { 7687, 10, -4 }, { -1651, 10, -4 }, { -352, 10, -4 }, { -1321, 10, -3 }, { 5493, 10, -4 }, { 16573, 10, -4 }, { -992, 10, -3 }, { -22325, 10, -4 }, { 8438, 10, -4 }, { -2608, 10, -4 }, { 21514, 10, -4 }, { -1537, 10, -4 }, { -2429, 10, -4 }, { -20548, 10, -4 }, { 19874, 10, -4 }, { -676, 10, -4 }, { -1965, 10, -4 }, { -275, 10, -4 }, { -879, 10, -4 }, { 1313, 10, -4 }, { 2192, 10, -4 }, { 3305, 10, -4 }, { 14336, 10, -4 }, { -9243, 10, -4 }, { -10525, 10, -4 }, { 4272, 10, -4 }, { -18846, 10, -4 }, { 14857, 10, -4 }, { -578, 10, -4 }, { 22519, 10, -4 }, { 2361, 10, -3 }, { 10645, 10, -4 }, { -3491, 10, -4 }, { -19304, 10, -4 }, { -17693, 10, -4 }, { -24687, 10, -4 }, { -31754, 10, -4 }, { 22494, 10, -4 }, { 23335, 10, -4 }, { 28983, 10, -4 }, { -25321, 10, -4 }, { -19219, 10, -4 }, { -27257, 10, -4 }, { 2519, 10, -3 }, { 16209, 10, -4 }, { 26992, 10, -4 }, { -347, 10, -4 }, { -2362, 10, -4 }, { -552, 10, -4 }, { 799, 10, -4 }, { 10932, 10, -4 }, { -675, 10, -3 }, { 12239, 10, -4 }, { 3936, 10, -4 }, { -5404, 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 "03967A9D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 101631, 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 { 40599, 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 { "10165383 225 17989214729099790155", "11007060 377 17967813894700805376", "12104220 1 18272653399165531928", "12156800 1 14937827094457788317", "12293681 4 17917717885280137824", "12422481 6 18265635293369201059", "13140716 1 18335989743711483329", "13583140 156 16370718206243315925", "14068700 675 16914530237219936103", "14251751 93 18409163333371374883", "14466204 15 18411139134750575098", "14713325 29 18343018938648564471", "14866123 147 18408322194281531490", "15021287 119 17022624182934053324", "15183329 4 18186514411302544346", "20775438 99 15894153952523761775", "21033648 29 17774990311649467234", "21236236 1 18408602586968291486", "21279426 13 18262798450612343174", "21304303 282 16915403012252743291", "21756936 100 18059574642413366409", "21987440 362 17831585271223068668", "22182313 1 18272384040138192814", "23522609 53 18043839596349882092", "23559900 14 18412818102287268880", "238 59 17757805876973507165", "350125 39 18335707181912647053", "469060 322 17022906791744907543", "5104073 3 18337665413013338304", "59755656 520 18411982425572197688", "7226269 152 18341048536966363224" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5731, 10, -1 }, { 1389, 10, -2 }, { 379, 10, -2 }, { 16, 10, -1 }, { 3091, 10, -2 }, { 74, 10, -2 }, { 7, 10, -2 }, { -123, 10, -2 }, { -274, 10, -2 }, { -525, 10, -2 }, { 84, 10, -2 }, { -258, 10, -2 }, { 24, 10, -2 }, { -41, 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 { 1169925, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3289, 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, 7, 18, 12, 8, 19, 4, 2, 16, 6, 5, 10, 13, 11, 14, 17, 15, 3, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.56", "10 0.28", "11 0.3", "12 0.3", "13 0.3", "15 0.28", "17 0.57", "18 0.54", "19 0.3", "2 -0.36", "20 0.09", "21 0.08", "22 0.28", "23 0.06", "24 -0.15", "25 -0.15", "26 0.12", "27 -0.15", "28 0.57", "29 0.06", "3 -0.57", "4 -0.57", "5 -0.57", "55 0.15", "56 0.15", "57 0.15", "58 0.37", "6 -0.66", "7 -0.66", "8 -0.55" } }, { 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 { 68, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 30 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "6 20 21 24 25 26 27 rings" } } }, count { heavy-atom 30, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }