PC-Compounds ::= { { id { id cid 57685064 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25 }, aid2 { 5, 33, 6, 35, 26, 58, 26, 6, 7, 27, 9, 28, 8, 29, 30, 10, 31, 12, 32, 11, 34, 13, 36, 37, 14, 38, 39, 40, 41, 21, 42, 17, 18, 43, 44, 19, 22, 45, 46, 26, 47, 48, 19, 49, 50, 23, 24, 51, 52, 25, 54, 23, 53, 55, 25, 56, 57 }, order { 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, single, double, 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 } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 2, top 5, bottom 9, below 28, parity any, type tetrahedral }, planar { left 8, ltop 7, lbottom 31, right 10, rtop 11, rbottom 34, parity same, type planar }, planar { left 9, ltop 6, lbottom 32, right 12, rtop 38, rbottom 14, parity opposite, type planar }, planar { left 14, ltop 12, lbottom 42, right 21, rtop 54, rbottom 25, parity opposite, type planar }, planar { left 18, ltop 15, lbottom 49, right 19, rtop 16, rbottom 50, parity same, type planar }, planar { left 22, ltop 16, lbottom 53, right 23, rtop 20, rbottom 55, parity same, type planar }, planar { left 24, ltop 20, lbottom 56, right 25, rtop 21, rbottom 57, 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, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -43513, 10, -4 }, { -29606, 10, -4 }, { 1026, 10, -3 }, { 2325, 10, -3 }, { -45948, 10, -4 }, { -32817, 10, -4 }, { -57624, 10, -4 }, { -70866, 10, -4 }, { -21469, 10, -4 }, { -79526, 10, -4 }, { -77893, 10, -4 }, { -9984, 10, -4 }, { -71214, 10, -4 }, { 447, 10, -4 }, { 4668, 10, -3 }, { 64343, 10, -4 }, { 33021, 10, -4 }, { 57544, 10, -4 }, { 65049, 10, -4 }, { 37188, 10, -4 }, { 11924, 10, -4 }, { 62095, 10, -4 }, { 50447, 10, -4 }, { 33849, 10, -4 }, { 22362, 10, -4 }, { 22001, 10, -4 }, { -48634, 10, -4 }, { -34372, 10, -4 }, { -55953, 10, -4 }, { -57897, 10, -4 }, { -73487, 10, -4 }, { -2302, 10, -3 }, { -40675, 10, -4 }, { -88748, 10, -4 }, { -22408, 10, -4 }, { -7263, 10, -3 }, { -87937, 10, -4 }, { -8186, 10, -4 }, { -7103, 10, -3 }, { -609, 10, -2 }, { -76629, 10, -4 }, { -1326, 10, -4 }, { 49398, 10, -4 }, { 459, 10, -2 }, { 56986, 10, -4 }, { 73956, 10, -4 }, { 30085, 10, -4 }, { 33607, 10, -4 }, { 59502, 10, -4 }, { 72616, 10, -4 }, { 37186, 10, -4 }, { 29612, 10, -4 }, { 71057, 10, -4 }, { 13487, 10, -4 }, { 50504, 10, -4 }, { 41106, 10, -4 }, { 2076, 10, -3 }, { 3076, 10, -4 } }, y { { 11643, 10, -4 }, { -13421, 10, -4 }, { -27745, 10, -4 }, { -27058, 10, -4 }, { -375, 10, -4 }, { -8424, 10, -4 }, { -7988, 10, -4 }, { -164, 10, -3 }, { -262, 10, -4 }, { 2786, 10, -4 }, { 2351, 10, -4 }, { 2819, 10, -4 }, { 14372, 10, -4 }, { 10732, 10, -4 }, { -20152, 10, -4 }, { 6003, 10, -4 }, { -21716, 10, -4 }, { -16761, 10, -4 }, { -5634, 10, -4 }, { 20449, 10, -4 }, { 1381, 10, -3 }, { 1946, 10, -3 }, { 25928, 10, -4 }, { 24787, 10, -4 }, { 21694, 10, -4 }, { -25656, 10, -4 }, { 2671, 10, -4 }, { -17146, 10, -4 }, { -871, 10, -3 }, { -18226, 10, -4 }, { -682, 10, -4 }, { 3266, 10, -4 }, { 9085, 10, -4 }, { 733, 10, -3 }, { -19884, 10, -4 }, { -6768, 10, -4 }, { 1282, 10, -4 }, { -595, 10, -4 }, { 13173, 10, -4 }, { 15505, 10, -4 }, { 23598, 10, -4 }, { 14224, 10, -4 }, { -29607, 10, -4 }, { -12838, 10, -4 }, { 4455, 10, -4 }, { 6505, 10, -4 }, { -12301, 10, -4 }, { -29479, 10, -4 }, { -24276, 10, -4 }, { -4926, 10, -4 }, { 953, 10, -3 }, { 24131, 10, -4 }, { 24392, 10, -4 }, { 10197, 10, -4 }, { 35711, 10, -4 }, { 30743, 10, -4 }, { 25235, 10, -4 }, { -30346, 10, -4 } }, z { { -1302, 10, -4 }, { 3719, 10, -4 }, { 4827, 10, -4 }, { -13775, 10, -4 }, { -8688, 10, -4 }, { -9244, 10, -4 }, { -2193, 10, -4 }, { -5516, 10, -4 }, { -1493, 10, -3 }, { 3729, 10, -4 }, { 18673, 10, -4 }, { -8699, 10, -4 }, { 25216, 10, -4 }, { -14857, 10, -4 }, { 1217, 10, -4 }, { 1828, 10, -4 }, { 7911, 10, -4 }, { 11039, 10, -4 }, { 11289, 10, -4 }, { 5399, 10, -4 }, { -8627, 10, -4 }, { 819, 10, -3 }, { 9857, 10, -4 }, { -8585, 10, -4 }, { -14789, 10, -4 }, { -169, 10, -3 }, { -18883, 10, -4 }, { -15711, 10, -4 }, { 8588, 10, -4 }, { -612, 10, -3 }, { -16021, 10, -4 }, { -25118, 10, -4 }, { 7643, 10, -4 }, { 155, 10, -4 }, { 2692, 10, -4 }, { 21709, 10, -4 }, { 2298, 10, -3 }, { 1457, 10, -4 }, { 36094, 10, -4 }, { 21741, 10, -4 }, { 22886, 10, -4 }, { -25005, 10, -4 }, { -3651, 10, -4 }, { -6872, 10, -4 }, { -6104, 10, -4 }, { -3461, 10, -4 }, { 12683, 10, -4 }, { 15637, 10, -4 }, { 18668, 10, -4 }, { 19088, 10, -4 }, { 6084, 10, -4 }, { 12425, 10, -4 }, { 11926, 10, -4 }, { 1501, 10, -4 }, { 14595, 10, -4 }, { -14086, 10, -4 }, { -24937, 10, -4 }, { -1327, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0370344800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 270021, 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 { 40659, 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 { "10316853 100 18113616803081371850", "12717326 120 15864934160774202289", "12778500 126 17846497037213564208", "13402501 40 18187072954608898758", "13533116 47 18410572894277568637", "14344974 204 16300093409896724707", "14910700 183 18334290942486334978", "15119646 104 18342459231463653249", "15721738 202 18411413990945579016", "19301679 30 18040714744979020053", "20554085 129 15410895167009785231", "21150785 3 7997977872877022957", "21585482 310 16877948243452985065", "21781051 124 14851896858838045161", "21792934 111 18113898235493460453", "27425 322 15050864534977911858", "394071 54 18411700959048518423", "4093350 32 17918278649485322646", "5104073 3 18339091466809771155" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51159, 10, -2 }, { 2353, 10, -2 }, { 318, 10, -2 }, { 171, 10, -2 }, { 3285, 10, -2 }, { 77, 10, -2 }, { 52, 10, -2 }, { -386, 10, -2 }, { 1349, 10, -2 }, { -647, 10, -2 }, { 1, 10, -1 }, { 207, 10, -2 }, { -58, 10, -2 }, { -143, 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 { 982212, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3084, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 11, 17, 63, 78, 21, 99, 77, 114, 107, 44, 67, 90, 110, 109, 23, 35, 89, 112, 58, 84, 43, 104, 73, 52, 105, 22, 31, 25, 9, 19, 79, 26, 66, 81, 87, 34, 74, 54, 53, 24, 5, 51, 47, 108, 20, 62, 39, 30, 103, 68, 60, 13, 100, 55, 64, 10, 111, 45, 71, 95, 83, 16, 96, 48, 38, 65, 61, 4, 36, 86, 92, 27, 70, 72, 98, 88, 37, 8, 14, 75, 42, 46, 93, 2, 6, 102, 29, 59, 41, 97, 33, 28, 85, 32, 69, 57, 12, 91, 82, 101, 113, 40, 76, 106, 49, 7, 18, 56, 3, 94, 50, 80 } } } } }, 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 -0.68", "10 -0.29", "11 0.14", "12 -0.15", "14 -0.15", "15 0.14", "16 0.28", "17 0.06", "18 -0.29", "19 -0.29", "2 -0.68", "20 0.28", "21 -0.15", "22 -0.29", "23 -0.29", "24 -0.29", "25 -0.15", "26 0.66", "3 -0.65", "31 0.15", "32 0.15", "33 0.4", "34 0.15", "35 0.4", "38 0.15", "4 -0.57", "42 0.15", "49 0.15", "5 0.28", "50 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.5", "6 0.42", "7 0.14", "8 -0.29", "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 { 14, 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 { "8", "1 1 acceptor", "1 1 donor", "1 13 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 26 anion" } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 6, bond-chiral-def 6, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }