PC-Compounds ::= { { id { id cid 53383230 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 18, 29, 10, 21, 9, 7, 11, 12, 8, 9, 34, 12, 13, 9, 10, 33, 14, 15, 16, 17, 13, 20, 18, 22, 35, 36, 37, 38, 39, 40, 41, 42, 43, 19, 44, 24, 21, 26, 23, 45, 27, 25, 46, 25, 47, 28, 48, 49, 30, 50, 31, 51, 29, 32, 52, 31, 53, 54, 55, 56, 57 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 9, bottom 10, below 33, 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 }, conformers { { x { { 36601, 10, -4 }, { -20114, 10, -4 }, { 1305, 10, -4 }, { 5599, 10, -4 }, { 20492, 10, -4 }, { 1502, 10, -3 }, { 1754, 10, -4 }, { 28013, 10, -4 }, { 7549, 10, -4 }, { -13217, 10, -4 }, { 1633, 10, -4 }, { 13576, 10, -4 }, { 7642, 10, -4 }, { 2026, 10, -3 }, { 29964, 10, -4 }, { 41658, 10, -4 }, { -21616, 10, -4 }, { 19574, 10, -4 }, { -34607, 10, -4 }, { -6451, 10, -4 }, { -33146, 10, -4 }, { 5574, 10, -4 }, { -8401, 10, -4 }, { 13181, 10, -4 }, { -2506, 10, -4 }, { -47421, 10, -4 }, { -43639, 10, -4 }, { 22384, 10, -4 }, { 35459, 10, -4 }, { -58177, 10, -4 }, { -56292, 10, -4 }, { 18349, 10, -4 }, { 6312, 10, -4 }, { 25021, 10, -4 }, { 26367, 10, -4 }, { 17543, 10, -4 }, { 11058, 10, -4 }, { 36421, 10, -4 }, { 34705, 10, -4 }, { 20594, 10, -4 }, { 47655, 10, -4 }, { 47371, 10, -4 }, { 40509, 10, -4 }, { -18816, 10, -4 }, { -11146, 10, -4 }, { 10109, 10, -4 }, { -14644, 10, -4 }, { 241, 10, -3 }, { -4211, 10, -4 }, { -49038, 10, -4 }, { -42098, 10, -4 }, { 44429, 10, -4 }, { -68137, 10, -4 }, { -64823, 10, -4 }, { 9279, 10, -4 }, { 26189, 10, -4 }, { 16348, 10, -4 } }, y { { -20328, 10, -4 }, { -6867, 10, -4 }, { 22867, 10, -4 }, { 1685, 10, -4 }, { 1002, 10, -3 }, { -367, 10, -3 }, { 921, 10, -4 }, { 19622, 10, -4 }, { 12551, 10, -4 }, { -819, 10, -4 }, { 11421, 10, -4 }, { -7093, 10, -4 }, { 7856, 10, -4 }, { 22838, 10, -4 }, { 32404, 10, -4 }, { 13639, 10, -4 }, { 253, 10, -3 }, { -18522, 10, -4 }, { -1721, 10, -4 }, { 22695, 10, -4 }, { -7431, 10, -4 }, { 15902, 10, -4 }, { 30591, 10, -4 }, { -29162, 10, -4 }, { 27272, 10, -4 }, { -1375, 10, -4 }, { -12893, 10, -4 }, { -38921, 10, -4 }, { -35373, 10, -4 }, { -6788, 10, -4 }, { -12441, 10, -4 }, { -51411, 10, -4 }, { -8239, 10, -4 }, { 1333, 10, -4 }, { 28935, 10, -4 }, { 13676, 10, -4 }, { 28481, 10, -4 }, { 39493, 10, -4 }, { 30194, 10, -4 }, { 37642, 10, -4 }, { 20625, 10, -4 }, { 1112, 10, -3 }, { 4407, 10, -4 }, { 7379, 10, -4 }, { 25325, 10, -4 }, { 13408, 10, -4 }, { 39466, 10, -4 }, { -3, 10, 0 }, { 33602, 10, -4 }, { 2983, 10, -4 }, { -17256, 10, -4 }, { -40858, 10, -4 }, { -6582, 10, -4 }, { -16566, 10, -4 }, { -49875, 10, -4 }, { -54949, 10, -4 }, { -59293, 10, -4 } }, z { { -9521, 10, -4 }, { -1803, 10, -4 }, { 16497, 10, -4 }, { -8748, 10, -4 }, { 18315, 10, -4 }, { -28155, 10, -4 }, { 5984, 10, -4 }, { 26186, 10, -4 }, { 14088, 10, -4 }, { 8217, 10, -4 }, { -17552, 10, -4 }, { -15548, 10, -4 }, { -29593, 10, -4 }, { 39015, 10, -4 }, { 17964, 10, -4 }, { 29795, 10, -4 }, { 18585, 10, -4 }, { -971, 10, -3 }, { 14745, 10, -4 }, { -16062, 10, -4 }, { 2144, 10, -4 }, { -40926, 10, -4 }, { -27443, 10, -4 }, { -3732, 10, -4 }, { -39663, 10, -4 }, { 20516, 10, -4 }, { -5225, 10, -4 }, { 1069, 10, -4 }, { -1425, 10, -4 }, { 13342, 10, -4 }, { 704, 10, -4 }, { 7938, 10, -4 }, { 9844, 10, -4 }, { 15616, 10, -4 }, { 45783, 10, -4 }, { 4439, 10, -3 }, { 37263, 10, -4 }, { 23279, 10, -4 }, { 8327, 10, -4 }, { 15849, 10, -4 }, { 35733, 10, -4 }, { 20784, 10, -4 }, { 35594, 10, -4 }, { 27832, 10, -4 }, { -6664, 10, -4 }, { -50465, 10, -4 }, { -2676, 10, -3 }, { -2872, 10, -4 }, { -48334, 10, -4 }, { 30329, 10, -4 }, { -15021, 10, -4 }, { 1096, 10, -4 }, { 17691, 10, -4 }, { -4627, 10, -4 }, { 1388, 10, -3 }, { 14716, 10, -4 }, { 608, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E903E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 687578, 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 { 50956, 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 { "11443803 9 16887818795543213125", "11578080 2 18265894657596217764", "11763715 3 17481747115489065002", "12058002 1 17406537578027336012", "12156800 1 17097755890596215780", "131258 43 16226043341548259730", "13149001 5 17326576264727633354", "13911987 19 16667461066074083526", "14955137 171 16298651889406131897", "15775530 1 18046039598065997644", "15815584 197 17773048659581657195", "15878777 1 13284798214339740982", "20197701 30 15553608572250130369", "20567600 347 16772120365212325433", "20600515 1 16626611812172122051", "23419403 2 18196634221207436676", "23523788 1 17968636264678714906", "23559900 14 18115325470052706155", "244849 19 18050821378419762765", "25222932 49 17200224048604719735", "3411729 13 17418098757904123697", "376196 1 16700340951921651433", "394222 165 16773514494210932139", "4616759 239 16750967553055474370", "46194498 28 17169291384705967071", "484985 159 16898782588498499522", "550186 83 15956980063729194307", "57527452 28 18123222123507923854", "57527573 199 16905804632436169999", "7288768 16 17341508002322110648", "9841814 1 17631192834693876635" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63571, 10, -2 }, { 804, 10, -2 }, { 482, 10, -2 }, { 448, 10, -2 }, { 1254, 10, -2 }, { 367, 10, -2 }, { 3, 10, -1 }, { 577, 10, -2 }, { 53, 10, -1 }, { -527, 10, -2 }, { -212, 10, -2 }, { -342, 10, -2 }, { -573, 10, -2 }, { 343, 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 { 1394358, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3488, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 180, 163, 140, 119, 98, 123, 145, 18, 131, 91, 160, 23, 82, 92, 168, 172, 81, 176, 159, 166, 72, 77, 97, 93, 120, 128, 181, 44, 127, 117, 162, 87, 132, 151, 86, 83, 154, 121, 186, 85, 122, 125, 53, 70, 104, 108, 167, 175, 54, 137, 156, 174, 45, 171, 135, 10, 79, 157, 129, 144, 173, 126, 189, 179, 40, 158, 99, 170, 184, 147, 31, 146, 185, 124, 90, 130, 136, 116, 56, 187, 133, 101, 169, 107, 100, 141, 153, 36, 5, 165, 103, 142, 118, 95, 42, 109, 182, 30, 110, 9, 32, 115, 69, 111, 51, 138, 52, 24, 96, 149, 19, 76, 49, 152, 66, 134, 50, 143, 41, 183, 28, 161, 39, 48, 25, 17, 139, 34, 164, 94, 67, 22, 113, 35, 78, 188, 114, 43, 38, 148, 27, 20, 74, 155, 88, 190, 106, 37, 177, 80, 68, 84, 47, 112, 105, 71, 75, 62, 65, 61, 46, 73, 58, 63, 55, 33, 15, 89, 64, 12, 21, 102, 57, 59, 16, 13, 14, 29, 150, 26, 11, 6, 60, 8, 178, 2, 4, 7, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.08", "10 -0.04", "11 -0.15", "12 0.19", "13 0.23", "17 -0.15", "18 0.04", "2 -0.28", "20 -0.15", "21 0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.18", "29 -0.11", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.18", "34 0.37", "4 0.05", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.57", "7 0.5", "8 0.3", "9 0.57" } }, { 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 { 6, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "3 4 6 12 cation", "4 8 14 15 16 hydrophobe", "5 1 18 24 28 29 rings", "5 2 10 17 19 21 rings", "5 4 6 11 12 13 rings", "6 11 13 20 22 23 25 rings", "6 19 21 26 27 30 31 rings" } } }, count { heavy-atom 32, 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 2 } } }