PC-Compounds ::= { { id { id cid 38258 }, 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 { o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 23, 23, 24, 24, 27, 27 }, aid2 { 19, 20, 23, 42, 24, 43, 21, 22, 25, 26, 17, 21, 23, 18, 22, 24, 17, 25, 30, 18, 26, 31, 19, 21, 32, 20, 22, 33, 25, 27, 40, 26, 27, 41, 19, 28, 20, 29, 34, 35, 36, 37, 38, 39 }, order { double, double, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 9, top 11, bottom 19, below 28, parity any, type tetrahedral }, tetrahedral { center 18, above 10, top 12, bottom 20, below 29, 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 }, conformers { { x { { 22684, 10, -4 }, { -48245, 10, -4 }, { 67756, 10, -4 }, { -31391, 10, -4 }, { 66235, 10, -4 }, { -68354, 10, -4 }, { 14789, 10, -4 }, { -15053, 10, -4 }, { 52186, 10, -4 }, { -45757, 10, -4 }, { 29921, 10, -4 }, { -29723, 10, -4 }, { 44319, 10, -4 }, { -61582, 10, -4 }, { 12007, 10, -4 }, { -12037, 10, -4 }, { 38604, 10, -4 }, { -38336, 10, -4 }, { 33925, 10, -4 }, { -49677, 10, -4 }, { 55524, 10, -4 }, { -59601, 10, -4 }, { 61156, 10, -4 }, { -39175, 10, -4 }, { 1855, 10, -3 }, { -18598, 10, -4 }, { -128, 10, -4 }, { 38625, 10, -4 }, { -32921, 10, -4 }, { 3208, 10, -3 }, { -32111, 10, -4 }, { 43796, 10, -4 }, { -70696, 10, -4 }, { 55637, 10, -4 }, { 68737, 10, -4 }, { -3265, 10, -3 }, { -46545, 10, -4 }, { -161, 10, -4 }, { -269, 10, -4 }, { 15735, 10, -4 }, { -15567, 10, -4 }, { 60872, 10, -4 }, { -37249, 10, -4 } }, y { { 17982, 10, -4 }, { -19084, 10, -4 }, { -12304, 10, -4 }, { 29661, 10, -4 }, { 20128, 10, -4 }, { 17465, 10, -4 }, { -14707, 10, -4 }, { -14325, 10, -4 }, { 1963, 10, -4 }, { 11964, 10, -4 }, { -6914, 10, -4 }, { -615, 10, -3 }, { 22704, 10, -4 }, { -2206, 10, -4 }, { -19633, 10, -4 }, { -19325, 10, -4 }, { 67, 10, -4 }, { 1037, 10, -4 }, { 14485, 10, -4 }, { -8153, 10, -4 }, { 15477, 10, -4 }, { 9969, 10, -4 }, { -9187, 10, -4 }, { 2372, 10, -3 }, { -13832, 10, -4 }, { -13357, 10, -4 }, { -27444, 10, -4 }, { -4588, 10, -4 }, { 4494, 10, -4 }, { -6465, 10, -4 }, { -6185, 10, -4 }, { 32825, 10, -4 }, { -6296, 10, -4 }, { -17894, 10, -4 }, { -6315, 10, -4 }, { 20743, 10, -4 }, { 30938, 10, -4 }, { -349, 10, -2 }, { -32496, 10, -4 }, { -18088, 10, -4 }, { -17672, 10, -4 }, { -13678, 10, -4 }, { 3086, 10, -3 } }, z { { -833, 10, -3 }, { -12885, 10, -4 }, { -9173, 10, -4 }, { -2335, 10, -4 }, { 5838, 10, -4 }, { 6139, 10, -4 }, { -10499, 10, -4 }, { -10266, 10, -4 }, { 704, 10, -4 }, { 2556, 10, -4 }, { 5273, 10, -4 }, { 5737, 10, -4 }, { -137, 10, -3 }, { -4161, 10, -4 }, { 1202, 10, -3 }, { 12208, 10, -4 }, { -3918, 10, -4 }, { -3357, 10, -4 }, { -5013, 10, -4 }, { -7586, 10, -4 }, { 2174, 10, -4 }, { 2018, 10, -4 }, { 2943, 10, -4 }, { 7872, 10, -4 }, { 118, 10, -3 }, { 1473, 10, -4 }, { 10757, 10, -4 }, { -13824, 10, -4 }, { -1222, 10, -3 }, { 15181, 10, -4 }, { 15603, 10, -4 }, { -1215, 10, -4 }, { -5876, 10, -4 }, { 6588, 10, -4 }, { 10282, 10, -4 }, { 16126, 10, -4 }, { 115, 10, -2 }, { 18756, 10, -4 }, { 105, 10, -3 }, { 21334, 10, -4 }, { 21581, 10, -4 }, { -15893, 10, -4 }, { -9999, 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 "0000957200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 393152, 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 { 91497, 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 { "10595046 47 18342452655948253335", "13103583 49 11602812472103659055", "13167372 99 18413106156541414392", "13402501 40 18408322198265417996", "14394314 77 18410578358241678873", "14739800 52 18337658776581568570", "15183329 4 18412266112641630194", "21298829 104 18410012160770157488", "23559900 14 18201147862817213273", "245318 6 17605573225639524509", "2838139 119 18411698781278247894", "445580 204 18412823620512836912", "5104073 3 17676482878141079506", "5385378 56 17895188871074430066", "543368 44 18412260636980145391", "57724786 102 17532098357345667220", "59755656 520 18040996245635947795" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46884, 10, -2 }, { 1881, 10, -2 }, { 3, 10, 0 }, { 101, 10, -2 }, { 332, 10, -2 }, { 69, 10, -2 }, { -1, 10, -2 }, { 83, 10, -1 }, { -92, 10, -2 }, { -31, 10, -2 }, { 49, 10, -2 }, { -27, 10, -2 }, { -41, 10, -2 }, { -87, 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 { 973553, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2651, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 179, 184, 36, 31, 28, 120, 133, 169, 166, 108, 176, 100, 9, 123, 211, 21, 151, 157, 5, 7, 212, 213, 153, 34, 226, 234, 45, 232, 158, 204, 199, 149, 95, 201, 160, 167, 58, 230, 20, 72, 43, 229, 190, 195, 146, 32, 144, 173, 75, 228, 101, 172, 191, 77, 8, 92, 51, 182, 49, 214, 161, 221, 27, 222, 134, 40, 53, 121, 129, 181, 50, 94, 140, 218, 23, 61, 148, 10, 47, 227, 142, 170, 41, 220, 89, 159, 102, 209, 175, 205, 83, 180, 189, 115, 44, 137, 111, 219, 87, 79, 106, 99, 117, 194, 76, 188, 68, 162, 231, 174, 29, 62, 138, 145, 57, 71, 52, 24, 110, 233, 156, 127, 15, 164, 139, 64, 18, 116, 187, 122, 6, 130, 97, 96, 126, 81, 223, 98, 114, 78, 118, 54, 19, 16, 171, 12, 196, 216, 128, 65, 135, 70, 152, 3, 104, 178, 84, 202, 155, 4, 37, 107, 183, 66, 85, 67, 124, 91, 203, 225, 185, 80, 88, 90, 217, 46, 74, 39, 113, 193, 200, 150, 56, 42, 60, 125, 206, 112, 35, 93, 147, 210, 215, 165, 143, 192, 141, 207, 105, 109, 48, 132, 208, 11, 197, 25, 59, 38, 17, 131, 198, 224, 136, 69, 119, 86, 13, 63, 30, 168, 163, 177, 22, 154, 73, 33, 103, 82, 186, 2, 26, 55, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "10 -0.66", "11 -0.73", "12 -0.73", "13 -0.49", "14 -0.49", "15 -0.73", "16 -0.73", "17 0.66", "18 0.66", "19 0.57", "2 -0.57", "20 0.57", "21 0.69", "22 0.69", "23 0.58", "24 0.58", "25 0.69", "26 0.69", "27 0.6", "3 -0.68", "30 0.37", "31 0.37", "32 0.37", "33 0.37", "4 -0.68", "40 0.37", "41 0.37", "42 0.4", "43 0.4", "5 -0.57", "6 -0.57", "7 -0.57", "8 -0.57", "9 -0.66" } }, { 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 { 112, 10, -1 } }, { 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 { "18", "1 1 acceptor", "1 11 donor", "1 12 donor", "1 13 donor", "1 14 donor", "1 15 donor", "1 16 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 10 14 18 20 22 rings", "5 9 13 17 19 21 rings" } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 45 } } }