PC-Compounds ::= { { id { id cid 66890277 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 2, 3, 5, 8, 16, 19, 32, 16, 40, 41, 24, 26, 9, 11, 10, 12, 13, 27, 28, 14, 16, 15, 29, 17, 18, 15, 30, 31, 20, 33, 21, 34, 23, 24, 22, 35, 22, 36, 37, 25, 38, 39, 26, 42, 43 }, order { double, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { -6057, 10, -4 }, { 6421, 10, -4 }, { -17432, 10, -4 }, { -31974, 10, -4 }, { -10617, 10, -4 }, { -16576, 10, -4 }, { -43575, 10, -4 }, { -2493, 10, -4 }, { 7507, 10, -4 }, { 15374, 10, -4 }, { -9658, 10, -4 }, { 10343, 10, -4 }, { 30274, 10, -4 }, { -6823, 10, -4 }, { 3178, 10, -4 }, { -20198, 10, -4 }, { 39186, 10, -4 }, { 35084, 10, -4 }, { -20805, 10, -4 }, { 52911, 10, -4 }, { 48806, 10, -4 }, { 57721, 10, -4 }, { -18173, 10, -4 }, { -33552, 10, -4 }, { -28228, 10, -4 }, { -40644, 10, -4 }, { 13537, 10, -4 }, { 12806, 10, -4 }, { 18034, 10, -4 }, { -1234, 10, -3 }, { 537, 10, -3 }, { -3688, 10, -4 }, { 35592, 10, -4 }, { 28339, 10, -4 }, { 59853, 10, -4 }, { 52553, 10, -4 }, { 68406, 10, -4 }, { -8371, 10, -4 }, { -36411, 10, -4 }, { -6986, 10, -4 }, { -23493, 10, -4 }, { -26407, 10, -4 }, { -48823, 10, -4 } }, y { { -5333, 10, -4 }, { -6843, 10, -4 }, { -13672, 10, -4 }, { -21401, 10, -4 }, { 11255, 10, -4 }, { -37511, 10, -4 }, { 14099, 10, -4 }, { -7849, 10, -4 }, { -344, 10, -4 }, { 9896, 10, -4 }, { -17306, 10, -4 }, { -2297, 10, -4 }, { 7201, 10, -4 }, { -1926, 10, -3 }, { -11755, 10, -4 }, { -2534, 10, -3 }, { 16852, 10, -4 }, { -4935, 10, -4 }, { 15749, 10, -4 }, { 14367, 10, -4 }, { -742, 10, -3 }, { 2231, 10, -4 }, { 25681, 10, -4 }, { 10329, 10, -4 }, { 29828, 10, -4 }, { 23778, 10, -4 }, { 19544, 10, -4 }, { 11708, 10, -4 }, { 3514, 10, -4 }, { -26588, 10, -4 }, { -13258, 10, -4 }, { 18307, 10, -4 }, { 26354, 10, -4 }, { -12608, 10, -4 }, { 2188, 10, -3 }, { -16872, 10, -4 }, { 294, 10, -4 }, { 30315, 10, -4 }, { 2751, 10, -4 }, { -40837, 10, -4 }, { -43476, 10, -4 }, { 37563, 10, -4 }, { 26657, 10, -4 } }, z { { -166, 10, -2 }, { -23932, 10, -4 }, { -20163, 10, -4 }, { 1419, 10, -4 }, { -17034, 10, -4 }, { -3987, 10, -4 }, { 24, 10, -4 }, { 406, 10, -4 }, { 6589, 10, -4 }, { -931, 10, -4 }, { 774, 10, -3 }, { 20106, 10, -4 }, { -1172, 10, -4 }, { 21258, 10, -4 }, { 2744, 10, -3 }, { 1677, 10, -4 }, { 3516, 10, -4 }, { -6086, 10, -4 }, { -7933, 10, -4 }, { 3292, 10, -4 }, { -6311, 10, -4 }, { -1623, 10, -4 }, { 1436, 10, -4 }, { -8229, 10, -4 }, { 101, 10, -2 }, { 8997, 10, -4 }, { 4002, 10, -4 }, { -11298, 10, -4 }, { 25126, 10, -4 }, { 27092, 10, -4 }, { 3797, 10, -3 }, { -19804, 10, -4 }, { 7372, 10, -4 }, { -976, 10, -3 }, { 6943, 10, -4 }, { -1013, 10, -3 }, { -1797, 10, -4 }, { 2037, 10, -4 }, { -15442, 10, -4 }, { -394, 10, -3 }, { -8403, 10, -4 }, { 17473, 10, -4 }, { 15518, 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 "03FCAA2500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 854792, 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 { 45697, 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 { "10291535 26 18201718479286998128", "10948715 1 18199752453368979213", "11115154 58 17977936114990361695", "11405975 8 18410851062973220392", "11578080 2 17552411752484305076", "1200032 147 16555953905886852105", "12293681 4 18272093764541734648", "12403814 3 17845094150096081526", "12633257 1 17749102318979752756", "12788726 201 18265882730466671275", "13149001 5 14404027293699917357", "133893 2 15866284244841262578", "13583140 156 17917430977701943160", "14251751 93 18411135818418845289", "14468879 13 18202565081601498764", "14713325 29 18272373100212781294", "15534591 1 18409442570564765744", "15664445 248 16331824313824001055", "17349148 13 14908185240078011916", "20600515 1 16376891100802633312", "21033648 29 17895181174308776580", "21756936 100 18339353085277122120", "23419403 2 17198026996300845239", "23557571 272 18265331888336747874", "23558518 356 18044658839174418624", "23559900 14 16445308144076261428", "3380486 145 16962959446166043530", "404807 14 15761643504288185262", "427121 178 17971493822384326777", "5104073 3 18339067277601394368", "59755656 520 18261674779292191656", "7399639 24 17624964324935268104", "81228 2 17896040025748380664" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50637, 10, -2 }, { 882, 10, -2 }, { 326, 10, -2 }, { 198, 10, -2 }, { 1113, 10, -2 }, { 92, 10, -2 }, { -32, 10, -2 }, { -52, 10, -1 }, { 44, 10, -2 }, { -396, 10, -2 }, { -63, 10, -2 }, { -49, 10, -2 }, { 83, 10, -2 }, { -26, 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 { 1092071, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2771, 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 { 2, 53, 169, 155, 238, 115, 220, 108, 182, 185, 44, 45, 52, 190, 121, 136, 130, 232, 246, 171, 142, 213, 145, 119, 43, 194, 204, 111, 129, 113, 106, 140, 208, 92, 210, 161, 154, 124, 73, 259, 201, 237, 144, 256, 147, 240, 163, 60, 260, 263, 224, 139, 166, 120, 56, 114, 229, 212, 36, 143, 96, 266, 78, 150, 168, 158, 57, 165, 49, 265, 148, 225, 13, 174, 118, 105, 42, 176, 3, 261, 74, 149, 10, 252, 172, 164, 218, 34, 127, 189, 71, 99, 90, 39, 196, 37, 157, 117, 227, 248, 116, 202, 59, 241, 63, 64, 131, 214, 192, 264, 95, 126, 33, 219, 48, 207, 184, 160, 216, 234, 228, 188, 179, 28, 173, 262, 75, 77, 103, 217, 197, 209, 84, 98, 226, 162, 159, 87, 223, 107, 27, 251, 83, 61, 211, 21, 177, 250, 11, 222, 198, 254, 4, 186, 110, 65, 66, 86, 26, 82, 170, 175, 249, 123, 152, 31, 38, 67, 257, 199, 133, 51, 128, 233, 200, 22, 79, 146, 247, 16, 9, 125, 72, 54, 112, 267, 253, 167, 230, 70, 1, 80, 156, 18, 25, 135, 35, 50, 215, 153, 69, 235, 138, 203, 221, 40, 89, 58, 15, 104, 81, 47, 258, 14, 151, 193, 94, 12, 231, 187, 55, 46, 239, 97, 134, 122, 68, 245, 91, 30, 93, 17, 23, 243, 109, 8, 244, 76, 181, 255, 7, 206, 19, 191, 88, 132, 6, 20, 205, 32, 101, 62, 141, 100, 5, 242, 180, 41, 137, 236, 183, 29, 195, 85, 178, 102, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 1.45", "10 0.29", "11 0.09", "12 -0.15", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.54", "17 -0.15", "18 -0.15", "19 0.2", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.16", "25 -0.15", "26 0.16", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.42", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "41 0.37", "42 0.15", "43 0.15", "5 -0.76", "6 -0.8", "7 -0.62", "8 -0.01", "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 { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 13 17 18 20 21 22 rings", "6 7 19 23 24 25 26 rings", "6 8 9 11 12 14 15 rings" } } }, count { heavy-atom 26, 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 } } }