PC-Compounds ::= { { id { id cid 5765244 }, 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 }, element { o, o, o, o, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 16, 29, 12, 19, 28, 18, 8, 12, 34, 13, 18, 39, 8, 9, 30, 31, 32, 33, 10, 11, 14, 35, 15, 36, 13, 17, 16, 37, 16, 38, 19, 40, 20, 21, 22, 23, 26, 41, 24, 42, 25, 43, 27, 44, 27, 45, 28, 46, 47, 48, 49, 50, 51 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 6, lbottom 12, right 17, rtop 19, rbottom 40, parity same, type planar } }, 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 }, conformers { { x { { 47912, 10, -4 }, { -929, 10, -3 }, { -4076, 10, -3 }, { 597, 10, -3 }, { -2041, 10, -4 }, { -15579, 10, -4 }, { 19606, 10, -4 }, { 7851, 10, -4 }, { 27142, 10, -4 }, { 37878, 10, -4 }, { 23388, 10, -4 }, { -9887, 10, -4 }, { -19622, 10, -4 }, { 4486, 10, -3 }, { 30368, 10, -4 }, { 41104, 10, -4 }, { -31791, 10, -4 }, { -2966, 10, -4 }, { -42208, 10, -4 }, { -328, 10, -4 }, { -54667, 10, -4 }, { 9, 10, -1 }, { -7174, 10, -4 }, { 11478, 10, -4 }, { -4695, 10, -4 }, { -613, 10, -2 }, { 4632, 10, -4 }, { -52422, 10, -4 }, { 43539, 10, -4 }, { 26478, 10, -4 }, { 16045, 10, -4 }, { 2782, 10, -4 }, { 1136, 10, -3 }, { -3797, 10, -4 }, { 40883, 10, -4 }, { 15062, 10, -4 }, { 53208, 10, -4 }, { 26914, 10, -4 }, { -22445, 10, -4 }, { -34039, 10, -4 }, { -58571, 10, -4 }, { 14412, 10, -4 }, { -14255, 10, -4 }, { 18742, 10, -4 }, { -9964, 10, -4 }, { -71299, 10, -4 }, { 6578, 10, -4 }, { -52848, 10, -4 }, { 44698, 10, -4 }, { 33323, 10, -4 }, { 50052, 10, -4 } }, y { { -12008, 10, -4 }, { 24204, 10, -4 }, { -6085, 10, -4 }, { 1049, 10, -4 }, { 27187, 10, -4 }, { -1782, 10, -4 }, { 36989, 10, -4 }, { 37309, 10, -4 }, { 2392, 10, -3 }, { 22266, 10, -4 }, { 135, 10, -2 }, { 2141, 10, -3 }, { 11259, 10, -4 }, { 10192, 10, -4 }, { 1429, 10, -4 }, { -227, 10, -4 }, { 15732, 10, -4 }, { -6095, 10, -4 }, { 7374, 10, -4 }, { -20603, 10, -4 }, { 11286, 10, -4 }, { -27083, 10, -4 }, { -27742, 10, -4 }, { -407, 10, -2 }, { -41358, 10, -4 }, { -529, 10, -4 }, { -47837, 10, -4 }, { -10819, 10, -4 }, { -22239, 10, -4 }, { 45226, 10, -4 }, { 38852, 10, -4 }, { 46999, 10, -4 }, { 36075, 10, -4 }, { 24846, 10, -4 }, { 30303, 10, -4 }, { 14663, 10, -4 }, { 8957, 10, -4 }, { -6247, 10, -4 }, { -8501, 10, -4 }, { 26335, 10, -4 }, { 21367, 10, -4 }, { -21698, 10, -4 }, { -2304, 10, -3 }, { -45745, 10, -4 }, { -46904, 10, -4 }, { -1432, 10, -4 }, { -58434, 10, -4 }, { -21502, 10, -4 }, { -19212, 10, -4 }, { -25472, 10, -4 }, { -309, 10, -2 } }, z { { 5111, 10, -4 }, { -22398, 10, -4 }, { 4629, 10, -4 }, { -12669, 10, -4 }, { -607, 10, -4 }, { -44, 10, -2 }, { 6217, 10, -4 }, { -3521, 10, -4 }, { 5918, 10, -4 }, { -2833, 10, -4 }, { 14399, 10, -4 }, { -10443, 10, -4 }, { -5231, 10, -4 }, { -3105, 10, -4 }, { 14127, 10, -4 }, { 5377, 10, -4 }, { -1626, 10, -4 }, { -8192, 10, -4 }, { 346, 10, -3 }, { -6345, 10, -4 }, { 7781, 10, -4 }, { -14444, 10, -4 }, { 3491, 10, -4 }, { -1271, 10, -3 }, { 5226, 10, -4 }, { 11866, 10, -4 }, { -2875, 10, -4 }, { 9754, 10, -4 }, { 14042, 10, -4 }, { 391, 10, -3 }, { 16435, 10, -4 }, { -2894, 10, -4 }, { -13831, 10, -4 }, { 9124, 10, -4 }, { -9503, 10, -4 }, { 21286, 10, -4 }, { -9949, 10, -4 }, { 20969, 10, -4 }, { -1146, 10, -4 }, { -2589, 10, -4 }, { 8001, 10, -4 }, { -22179, 10, -4 }, { 10249, 10, -4 }, { -19014, 10, -4 }, { 12936, 10, -4 }, { 15855, 10, -4 }, { -1509, 10, -4 }, { 11295, 10, -4 }, { 24505, 10, -4 }, { 11766, 10, -4 }, { 12476, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0057F87C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 803654, 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 { 45674, 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 { "11513181 2 17913778476846417190", "11578080 2 17485918942083417728", "11756154 5 18263352604610035746", "12422481 6 18410011018524744835", "12633257 1 18341323479033663048", "12788726 201 16390441610989657541", "13140716 1 18412261774413431383", "13402501 40 18338238167569792434", "13692114 37 18124606533744936351", "14114211 80 18270981114666340014", "150020 26 18123447407395482082", "15775530 1 17900531277819750277", "15927050 60 17907022020922514284", "16110190 28 18338223990531764008", "16728300 4 17679840645292777034", "17818456 19 17691127458458661143", "19591789 44 18409722950424938660", "19930381 70 18267021661261598098", "20028762 73 18200871893998820287", "20101258 96 17405443108570254351", "20739085 24 18335709346792734549", "23559900 14 17902235516368331559", "392239 28 18341056224878370563", "42626532 9 16899905185623192051", "465052 167 18187089476815570585", "57527358 35 15122070007219034960", "653340 110 17261585695889380960" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56337, 10, -2 }, { 1005, 10, -2 }, { 588, 10, -2 }, { 141, 10, -2 }, { 974, 10, -2 }, { 48, 10, -1 }, { -19, 10, -2 }, { -254, 10, -2 }, { 542, 10, -2 }, { -324, 10, -2 }, { -108, 10, -2 }, { -19, 10, -2 }, { 6, 10, -2 }, { 34, 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 { 1211291, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3086, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 74, 100, 104, 34, 23, 128, 85, 55, 114, 117, 101, 33, 22, 113, 61, 134, 110, 105, 36, 107, 77, 87, 50, 129, 16, 28, 135, 19, 67, 118, 40, 37, 99, 21, 132, 59, 76, 25, 103, 39, 108, 109, 126, 102, 78, 72, 119, 35, 122, 57, 29, 83, 88, 45, 56, 17, 127, 136, 12, 97, 93, 84, 27, 116, 73, 42, 64, 124, 30, 4, 86, 115, 90, 75, 58, 48, 123, 92, 96, 65, 70, 80, 47, 52, 41, 38, 6, 60, 5, 98, 120, 11, 26, 133, 53, 54, 69, 91, 89, 9, 63, 18, 24, 125, 82, 46, 112, 51, 68, 15, 49, 131, 111, 79, 20, 94, 66, 2, 106, 13, 71, 44, 8, 3, 7, 95, 43, 14, 121, 62, 32, 81, 31, 130, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.62", "13 0.12", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.11", "18 0.54", "19 0.09", "2 -0.57", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.01", "29 0.28", "3 -0.28", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.73", "6 -0.54", "7 0.14", "8 0.3", "9 -0.14" } }, { 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 { 1, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 3 19 21 26 28 rings", "6 20 22 23 24 25 27 rings", "6 9 10 11 14 15 16 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }