PC-Compounds ::= { { id { id cid 70689548 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 5, 6, 7, 13, 16, 17, 14, 33, 15, 34, 18, 16, 19, 20, 20, 21, 19, 23, 22, 24, 36, 22, 23, 42, 43, 15, 16, 27, 17, 28, 29, 18, 30, 31, 32, 21, 35, 22, 37, 25, 38, 39, 26, 40, 41, 44, 45, 46 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 3, top 16, bottom 15, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 14, bottom 17, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 8, bottom 14, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 15, bottom 18, below 30, parity clockwise, 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 }, conformers { { x { { 47109, 10, -4 }, { 21804, 10, -4 }, { 9195, 10, -4 }, { 32072, 10, -4 }, { 41666, 10, -4 }, { 60197, 10, -4 }, { 3642, 10, -3 }, { -1407, 10, -4 }, { -13614, 10, -4 }, { -19146, 10, -4 }, { -44007, 10, -4 }, { -41151, 10, -4 }, { 49074, 10, -4 }, { 16018, 10, -4 }, { 30627, 10, -4 }, { 10811, 10, -4 }, { 3403, 10, -3 }, { 38889, 10, -4 }, { -14457, 10, -4 }, { -1415, 10, -4 }, { -21865, 10, -4 }, { -35715, 10, -4 }, { -32655, 10, -4 }, { -58315, 10, -4 }, { -64475, 10, -4 }, { -7969, 10, -3 }, { 15123, 10, -4 }, { 36904, 10, -4 }, { 784, 10, -3 }, { 41313, 10, -4 }, { 31234, 10, -4 }, { 47986, 10, -4 }, { 13824, 10, -4 }, { 41519, 10, -4 }, { 7696, 10, -4 }, { -39459, 10, -4 }, { -37351, 10, -4 }, { -61795, 10, -4 }, { -61736, 10, -4 }, { -61275, 10, -4 }, { -60743, 10, -4 }, { 40486, 10, -4 }, { 56614, 10, -4 }, { -83784, 10, -4 }, { -83668, 10, -4 }, { -83216, 10, -4 } }, y { { 25827, 10, -4 }, { -7651, 10, -4 }, { -32192, 10, -4 }, { -34971, 10, -4 }, { 1137, 10, -3 }, { 23874, 10, -4 }, { 31848, 10, -4 }, { -6279, 10, -4 }, { 12046, 10, -4 }, { -22582, 10, -4 }, { 11125, 10, -4 }, { -12215, 10, -4 }, { 35157, 10, -4 }, { -20538, 10, -4 }, { -23039, 10, -4 }, { -15001, 10, -4 }, { -11217, 10, -4 }, { 96, 10, -3 }, { -10234, 10, -4 }, { 7177, 10, -4 }, { 1273, 10, -4 }, { -23, 10, -4 }, { -22583, 10, -4 }, { 10364, 10, -4 }, { 23938, 10, -4 }, { 23565, 10, -4 }, { -13008, 10, -4 }, { -23999, 10, -4 }, { -2288, 10, -3 }, { -13816, 10, -4 }, { 4493, 10, -4 }, { -146, 10, -3 }, { -35629, 10, -4 }, { -35957, 10, -4 }, { 12894, 10, -4 }, { 20041, 10, -4 }, { -3219, 10, -3 }, { 7032, 10, -4 }, { 302, 10, -3 }, { 31312, 10, -4 }, { 27486, 10, -4 }, { 37769, 10, -4 }, { 32293, 10, -4 }, { 20423, 10, -4 }, { 33492, 10, -4 }, { 16596, 10, -4 } }, z { { -874, 10, -4 }, { 993, 10, -3 }, { -13235, 10, -4 }, { 1804, 10, -4 }, { 4557, 10, -4 }, { -6837, 10, -4 }, { -8636, 10, -4 }, { 2506, 10, -4 }, { -975, 10, -4 }, { 56, 10, -2 }, { -815, 10, -4 }, { 3628, 10, -4 }, { 13376, 10, -4 }, { -9058, 10, -4 }, { -5886, 10, -4 }, { 4165, 10, -4 }, { 3098, 10, -4 }, { -4643, 10, -4 }, { 3256, 10, -4 }, { -48, 10, -4 }, { 1069, 10, -4 }, { 1312, 10, -4 }, { 5599, 10, -4 }, { -674, 10, -4 }, { -3898, 10, -4 }, { -4318, 10, -4 }, { -16984, 10, -4 }, { -14791, 10, -4 }, { 11191, 10, -4 }, { 10864, 10, -4 }, { -11633, 10, -4 }, { -10241, 10, -4 }, { -21065, 10, -4 }, { 3892, 10, -4 }, { -1162, 10, -4 }, { -2451, 10, -4 }, { 7423, 10, -4 }, { 9176, 10, -4 }, { -8067, 10, -4 }, { 3566, 10, -4 }, { -13586, 10, -4 }, { 18388, 10, -4 }, { 1975, 10, -3 }, { 5334, 10, -4 }, { -6643, 10, -4 }, { -11987, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436A30C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 495925, 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 { 86906, 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 { "10411042 1 17762055446270762342", "10835480 77 18409165498573261109", "10906281 52 17917442973825442089", "11135609 127 18342446016060662949", "12403259 118 18264477555012139786", "12925494 130 18337951298441660505", "13540713 4 18263663855962181747", "14117953 113 18341612564945480852", "14528608 73 18343582970822467796", "14790565 3 18122067773653146764", "15840311 113 18263647278184809613", "17980427 23 17822573935639787470", "18335252 114 18271525312993325636", "19427546 62 18411417293607039679", "20715895 44 18410009918527989272", "21304253 335 18187370934554084805", "21315764 268 18116710708447916973", "21521721 280 18338804412712559465", "21859007 373 17242159172805712317", "23559900 14 18339361851500785738", "2838139 119 18197495332597287836", "3298306 158 18270683202776285212", "335352 9 18265053526784832127", "3411729 13 18334011700791696272", "3472631 163 18335701620420381863", "34797466 226 17988934383298233167", "34934 24 18408884048933701035", "465052 167 8358254856334409385", "5104073 3 18113618988850318275", "60123966 16 18271527477002598542", "67856867 119 18409442596946869730", "9981440 41 18190745430572278194" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47382, 10, -2 }, { 1554, 10, -2 }, { 428, 10, -2 }, { 89, 10, -2 }, { 2017, 10, -2 }, { 87, 10, -2 }, { 2, 10, -2 }, { 1737, 10, -2 }, { 146, 10, -2 }, { -486, 10, -2 }, { 29, 10, -2 }, { -58, 10, -2 }, { -1, 10, -2 }, { 136, 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 { 985006, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2723, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 157, 82, 129, 159, 164, 122, 45, 66, 121, 145, 120, 230, 231, 174, 236, 59, 229, 211, 162, 105, 109, 71, 175, 235, 102, 238, 194, 115, 190, 217, 108, 171, 200, 73, 166, 226, 131, 152, 187, 167, 151, 198, 86, 215, 221, 16, 90, 177, 128, 183, 216, 170, 160, 233, 234, 125, 202, 107, 85, 78, 210, 156, 172, 189, 222, 79, 80, 203, 163, 193, 98, 197, 84, 138, 142, 158, 35, 33, 168, 117, 136, 191, 165, 118, 50, 182, 207, 196, 206, 103, 19, 92, 195, 77, 130, 134, 47, 95, 99, 56, 155, 213, 74, 220, 76, 116, 228, 97, 242, 214, 63, 176, 112, 139, 143, 96, 81, 150, 185, 186, 70, 147, 239, 243, 25, 227, 57, 100, 199, 169, 62, 36, 181, 135, 232, 58, 208, 173, 87, 161, 49, 218, 17, 38, 237, 29, 106, 40, 111, 212, 114, 53, 133, 224, 192, 104, 127, 34, 43, 52, 60, 137, 55, 148, 4, 67, 240, 72, 119, 26, 88, 48, 65, 41, 93, 75, 22, 141, 123, 178, 18, 42, 2, 110, 204, 153, 91, 83, 46, 126, 32, 205, 132, 188, 124, 13, 113, 69, 15, 64, 154, 11, 223, 7, 44, 20, 51, 140, 101, 209, 144, 241, 28, 149, 61, 3, 201, 31, 9, 219, 10, 225, 68, 89, 184, 30, 21, 8, 54, 94, 24, 37, 27, 39, 146, 179, 23, 180, 14, 5, 12, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 1.62", "10 -0.57", "11 -0.87", "12 -0.62", "13 -0.98", "14 0.28", "15 0.28", "16 0.54", "17 0.28", "18 0.28", "19 0.11", "2 -0.56", "20 0.04", "21 0.23", "22 0.41", "23 0.47", "24 0.37", "3 -0.68", "33 0.4", "34 0.4", "35 0.15", "36 0.4", "37 0.15", "4 -0.68", "42 0.42", "43 0.42", "5 -0.46", "6 -0.65", "7 -0.65", "8 0.05", "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 { 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 { "17", "1 11 cation", "1 11 donor", "1 13 donor", "1 2 acceptor", "1 26 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "3 10 12 23 cation", "3 8 10 19 cation", "3 8 9 20 cation", "5 2 14 15 16 17 rings", "5 8 9 19 20 21 rings", "6 10 12 19 21 22 23 rings" } } }, count { heavy-atom 26, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }