PC-Compounds ::= { { id { id cid 26983136 }, 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 }, element { cl, s, s, o, o, o, o, o, o, n, n, n, n, 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 }, charge { { aid 8, value -1 }, { aid 13, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 3, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30 }, aid2 { 31, 4, 5, 10, 20, 6, 7, 12, 25, 13, 13, 18, 42, 18, 19, 22, 45, 29, 15, 16, 32, 33, 17, 34, 35, 18, 36, 37, 19, 38, 39, 40, 41, 21, 23, 22, 43, 24, 26, 44, 26, 46, 27, 28, 47, 29, 48, 30, 49, 31, 31, 50 }, order { single, double, double, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single } }, 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 }, conformers { { x { { -38339, 10, -4 }, { 2709, 10, -3 }, { -19364, 10, -4 }, { 31987, 10, -4 }, { 32801, 10, -4 }, { -5837, 10, -4 }, { -29741, 10, -4 }, { -5343, 10, -4 }, { -457, 10, -3 }, { 27343, 10, -4 }, { 24045, 10, -4 }, { -18917, 10, -4 }, { -9191, 10, -4 }, { 38263, 10, -4 }, { 37004, 10, -4 }, { 25843, 10, -4 }, { 35091, 10, -4 }, { 25541, 10, -4 }, { 2227, 10, -3 }, { 9705, 10, -4 }, { 2335, 10, -4 }, { -11379, 10, -4 }, { 336, 10, -3 }, { -17724, 10, -4 }, { -24551, 10, -4 }, { -10355, 10, -4 }, { -15064, 10, -4 }, { -38141, 10, -4 }, { -19166, 10, -4 }, { -42243, 10, -4 }, { -32754, 10, -4 }, { 47128, 10, -4 }, { 39917, 10, -4 }, { 46077, 10, -4 }, { 28678, 10, -4 }, { 25809, 10, -4 }, { 16876, 10, -4 }, { 43814, 10, -4 }, { 34699, 10, -4 }, { 19863, 10, -4 }, { 1368, 10, -3 }, { 29105, 10, -4 }, { 7372, 10, -4 }, { 8886, 10, -4 }, { -27642, 10, -4 }, { -28408, 10, -4 }, { -15302, 10, -4 }, { -4465, 10, -4 }, { -45689, 10, -4 }, { -52872, 10, -4 } }, y { { -2976, 10, -3 }, { 20786, 10, -4 }, { 9796, 10, -4 }, { 23393, 10, -4 }, { 27719, 10, -4 }, { 6025, 10, -4 }, { 10095, 10, -4 }, { -17304, 10, -4 }, { -33938, 10, -4 }, { 402, 10, -3 }, { -2321, 10, -4 }, { 24808, 10, -4 }, { -22924, 10, -4 }, { -27374, 10, -4 }, { -31934, 10, -4 }, { -20149, 10, -4 }, { -20584, 10, -4 }, { -5931, 10, -4 }, { -1261, 10, -3 }, { 23984, 10, -4 }, { 2313, 10, -3 }, { 25678, 10, -4 }, { 27387, 10, -4 }, { 29081, 10, -4 }, { -1373, 10, -4 }, { 29934, 10, -4 }, { -7777, 10, -4 }, { -3762, 10, -4 }, { -16572, 10, -4 }, { -12559, 10, -4 }, { -18964, 10, -4 }, { -21013, 10, -4 }, { -36267, 10, -4 }, { -37475, 10, -4 }, { -39025, 10, -4 }, { -20204, 10, -4 }, { -25336, 10, -4 }, { -13939, 10, -4 }, { -25063, 10, -4 }, { -741, 10, -3 }, { -19071, 10, -4 }, { 1085, 10, -4 }, { 20833, 10, -4 }, { 28039, 10, -4 }, { 30251, 10, -4 }, { 31063, 10, -4 }, { 32556, 10, -4 }, { -6011, 10, -4 }, { 118, 10, -3 }, { -14297, 10, -4 } }, z { { 21541, 10, -4 }, { 8529, 10, -4 }, { -23505, 10, -4 }, { -4871, 10, -4 }, { 19915, 10, -4 }, { -27158, 10, -4 }, { -33633, 10, -4 }, { 25645, 10, -4 }, { 1134, 10, -3 }, { 11541, 10, -4 }, { -10652, 10, -4 }, { -15063, 10, -4 }, { 15127, 10, -4 }, { 1526, 10, -4 }, { -13003, 10, -4 }, { 6621, 10, -4 }, { -23063, 10, -4 }, { 1596, 10, -4 }, { -20866, 10, -4 }, { 8707, 10, -4 }, { -3106, 10, -4 }, { -2971, 10, -4 }, { 20655, 10, -4 }, { 8977, 10, -4 }, { -1079, 10, -3 }, { 2079, 10, -3 }, { -2818, 10, -4 }, { -874, 10, -3 }, { 7202, 10, -4 }, { 1278, 10, -4 }, { 925, 10, -3 }, { 2641, 10, -4 }, { 7728, 10, -4 }, { -15702, 10, -4 }, { -13892, 10, -4 }, { 17573, 10, -4 }, { 3238, 10, -4 }, { -22899, 10, -4 }, { -33069, 10, -4 }, { -30211, 10, -4 }, { -18722, 10, -4 }, { 21234, 10, -4 }, { -12435, 10, -4 }, { 29984, 10, -4 }, { -15127, 10, -4 }, { 9207, 10, -4 }, { 30095, 10, -4 }, { -4359, 10, -4 }, { -14791, 10, -4 }, { 2754, 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 "019BBAE000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 575999, 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 { 66099, 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 { "10064457 181 16756638326565082833", "1100329 8 18054232033593411721", "12156800 1 16611465000370577307", "12633257 1 17831857228477670627", "12712778 12 17971454231624167234", "13402501 40 18190732235883579081", "14114206 34 17906446628685960500", "14251757 17 18261939783000614073", "14856354 85 16595029810097830336", "15003188 3 17899142882222546067", "19930381 70 18201146763067760119", "20578428 11 14784067115043401147", "20587220 17 17845385517105064489", "20600515 1 17532358945664308741", "20764821 26 18195824972449933762", "21285901 2 17969772167706053439", "23419403 2 18410568483720507789", "23558518 356 18269833125310794664", "23559900 14 18187363242262337486", "35225 105 17543392312683273511", "469060 322 17025467429344821299", "5283178 26 17762336224750010768" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59239, 10, -2 }, { 703, 10, -2 }, { 493, 10, -2 }, { 285, 10, -2 }, { 155, 10, -2 }, { 96, 10, -2 }, { -125, 10, -2 }, { -536, 10, -2 }, { -86, 10, -2 }, { 121, 10, -2 }, { 264, 10, -2 }, { -127, 10, -2 }, { 5, 10, -2 }, { 306, 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 { 1222631, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3391, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 56, 53, 57, 4, 109, 107, 19, 46, 70, 74, 158, 36, 111, 165, 135, 174, 155, 101, 14, 142, 69, 76, 59, 125, 80, 35, 87, 138, 45, 146, 99, 131, 168, 3, 134, 44, 49, 160, 43, 127, 175, 2, 39, 119, 126, 113, 6, 124, 166, 169, 65, 112, 116, 117, 28, 17, 16, 122, 27, 157, 136, 147, 173, 139, 129, 144, 13, 85, 31, 12, 120, 159, 103, 22, 133, 167, 100, 77, 38, 172, 92, 176, 141, 163, 72, 178, 162, 84, 150, 51, 98, 58, 83, 24, 61, 180, 21, 82, 177, 137, 152, 32, 55, 73, 86, 68, 75, 97, 164, 78, 121, 128, 10, 114, 151, 8, 153, 106, 115, 156, 96, 130, 50, 148, 110, 88, 132, 143, 104, 41, 47, 7, 170, 9, 48, 23, 105, 179, 15, 94, 79, 91, 34, 26, 5, 20, 140, 123, 89, 171, 102, 42, 118, 71, 40, 63, 37, 11, 81, 149, 108, 18, 25, 66, 62, 64, 93, 145, 29, 90, 54, 67, 161, 52, 95, 154, 30, 33, 60 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.18", "10 -0.79", "11 -0.7", "12 -0.76", "13 0.91", "16 0.06", "18 0.63", "19 0.25", "2 1.45", "20 -0.01", "21 -0.15", "22 0.2", "23 -0.15", "24 -0.15", "25 -0.01", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.13", "3 1.45", "30 -0.15", "31 0.18", "4 -0.65", "42 0.42", "43 0.15", "44 0.15", "45 0.42", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "6 -0.65", "7 -0.65", "8 -0.52", "9 -0.52" } }, { 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 { 8, 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 10 donor", "1 11 acceptor", "1 12 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 8 anion", "1 9 acceptor", "6 20 21 22 23 24 26 rings", "6 25 27 28 29 30 31 rings", "7 11 14 15 16 17 18 19 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }