PC-Compounds ::= { { id { id cid 6714002 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { o, o, o, o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 13, 30, 16, 57, 23, 27, 31, 30, 32, 29, 30, 31, 10, 13, 14, 20, 11, 15, 36, 12, 19, 37, 16, 17, 38, 18, 23, 16, 39, 40, 18, 41, 42, 43, 22, 24, 25, 44, 45, 21, 46, 47, 48, 49, 50, 22, 51, 52, 26, 27, 53, 54, 55, 28, 56, 29, 58, 59, 60, 29, 61, 33, 34, 62, 63, 35, 64, 65, 66, 67, 68, 69, 70, 71 }, order { single, single, single, single, double, single, single, single, single, 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, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 13, bottom 14, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 15, bottom 11, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 12, bottom 19, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 17, bottom 16, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 9, bottom 18, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 14, bottom 12, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 12, top 22, bottom 24, below 25, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { -17394, 10, -4 }, { 15913, 10, -4 }, { -35425, 10, -4 }, { -45698, 10, -4 }, { -28303, 10, -4 }, { 70286, 10, -4 }, { -35619, 10, -4 }, { -42912, 10, -4 }, { -2693, 10, -4 }, { 7999, 10, -4 }, { 22343, 10, -4 }, { 25582, 10, -4 }, { -15481, 10, -4 }, { 282, 10, -4 }, { 2608, 10, -4 }, { 14694, 10, -4 }, { 40571, 10, -4 }, { -12684, 10, -4 }, { 32315, 10, -4 }, { -3107, 10, -4 }, { 46793, 10, -4 }, { 49515, 10, -4 }, { -28243, 10, -4 }, { 43906, 10, -4 }, { 43611, 10, -4 }, { 58996, 10, -4 }, { -31699, 10, -4 }, { 53024, 10, -4 }, { 61495, 10, -4 }, { -279, 10, -2 }, { -50114, 10, -4 }, { -38828, 10, -4 }, { -6522, 10, -3 }, { -37886, 10, -4 }, { -70726, 10, -4 }, { 7713, 10, -4 }, { 23213, 10, -4 }, { 24633, 10, -4 }, { -6671, 10, -4 }, { -1126, 10, -4 }, { 5223, 10, -4 }, { 6549, 10, -4 }, { 16201, 10, -4 }, { -1738, 10, -3 }, { -15701, 10, -4 }, { 30837, 10, -4 }, { 30428, 10, -4 }, { -9585, 10, -4 }, { 6701, 10, -4 }, { -6933, 10, -4 }, { 5339, 10, -3 }, { 48882, 10, -4 }, { 54759, 10, -4 }, { 3981, 10, -3 }, { 40148, 10, -4 }, { 3786, 10, -3 }, { 9274, 10, -4 }, { 65079, 10, -4 }, { -27688, 10, -4 }, { -27408, 10, -4 }, { 54741, 10, -4 }, { -37818, 10, -4 }, { -48509, 10, -4 }, { -6879, 10, -3 }, { -68721, 10, -4 }, { -28182, 10, -4 }, { -38698, 10, -4 }, { -45804, 10, -4 }, { -81668, 10, -4 }, { -67364, 10, -4 }, { -67404, 10, -4 } }, y { { -13013, 10, -4 }, { 26185, 10, -4 }, { -2561, 10, -4 }, { 12754, 10, -4 }, { -26329, 10, -4 }, { -2805, 10, -4 }, { -24689, 10, -4 }, { 29934, 10, -4 }, { 1683, 10, -4 }, { -9418, 10, -4 }, { -4047, 10, -4 }, { 4451, 10, -4 }, { -7132, 10, -4 }, { 9769, 10, -4 }, { -18486, 10, -4 }, { 1532, 10, -3 }, { 9456, 10, -4 }, { -18247, 10, -4 }, { -15659, 10, -4 }, { 11004, 10, -4 }, { -10918, 10, -4 }, { -2813, 10, -4 }, { 279, 10, -4 }, { 19779, 10, -4 }, { 16267, 10, -4 }, { -6708, 10, -4 }, { 11346, 10, -4 }, { 1243, 10, -3 }, { 705, 10, -4 }, { -21667, 10, -4 }, { 2253, 10, -3 }, { -35595, 10, -4 }, { 22736, 10, -4 }, { -39783, 10, -4 }, { 33241, 10, -4 }, { -1542, 10, -3 }, { 226, 10, -3 }, { -254, 10, -3 }, { 18167, 10, -4 }, { 3467, 10, -4 }, { -14689, 10, -4 }, { -28672, 10, -4 }, { 19464, 10, -4 }, { -16386, 10, -4 }, { -28274, 10, -4 }, { -22989, 10, -4 }, { -20917, 10, -4 }, { 19652, 10, -4 }, { 14934, 10, -4 }, { 5931, 10, -4 }, { -19661, 10, -4 }, { -4904, 10, -4 }, { 21129, 10, -4 }, { 29696, 10, -4 }, { 16809, 10, -4 }, { 25146, 10, -4 }, { 32855, 10, -4 }, { -15517, 10, -4 }, { 9037, 10, -4 }, { 20689, 10, -4 }, { 17855, 10, -4 }, { -44385, 10, -4 }, { -30808, 10, -4 }, { 12849, 10, -4 }, { 24819, 10, -4 }, { -44423, 10, -4 }, { -3107, 10, -3 }, { -46883, 10, -4 }, { 33136, 10, -4 }, { 43265, 10, -4 }, { 31393, 10, -4 } }, z { { 2361, 10, -4 }, { -6587, 10, -4 }, { -22679, 10, -4 }, { -2185, 10, -4 }, { 16228, 10, -4 }, { 26895, 10, -4 }, { -5569, 10, -4 }, { 12964, 10, -4 }, { -10783, 10, -4 }, { -1184, 10, -3 }, { -12986, 10, -4 }, { -194, 10, -4 }, { -10473, 10, -4 }, { 2004, 10, -4 }, { -22872, 10, -4 }, { 2483, 10, -4 }, { 6, 10, -4 }, { -20844, 10, -4 }, { -14626, 10, -4 }, { -23211, 10, -4 }, { -14507, 10, -4 }, { -2096, 10, -4 }, { -13104, 10, -4 }, { -11, 10, -1 }, { 13272, 10, -4 }, { 657, 10, -3 }, { -3368, 10, -4 }, { 21951, 10, -4 }, { 191, 10, -2 }, { 3434, 10, -4 }, { 641, 10, -3 }, { 19101, 10, -4 }, { 6519, 10, -4 }, { 33618, 10, -4 }, { 16005, 10, -4 }, { -2593, 10, -4 }, { -2189, 10, -3 }, { 8295, 10, -4 }, { 2913, 10, -4 }, { 10871, 10, -4 }, { -32814, 10, -4 }, { -2208, 10, -3 }, { 12514, 10, -4 }, { -30566, 10, -4 }, { -17687, 10, -4 }, { -6583, 10, -4 }, { -24059, 10, -4 }, { -21455, 10, -4 }, { -25951, 10, -4 }, { -3213, 10, -3 }, { -1511, 10, -3 }, { -23428, 10, -4 }, { -11987, 10, -4 }, { -8796, 10, -4 }, { -20837, 10, -4 }, { 15806, 10, -4 }, { -4147, 10, -4 }, { 481, 10, -3 }, { 6539, 10, -4 }, { -71, 10, -2 }, { 31175, 10, -4 }, { 12637, 10, -4 }, { 17248, 10, -4 }, { 959, 10, -3 }, { -3645, 10, -4 }, { 35668, 10, -4 }, { 40201, 10, -4 }, { 36163, 10, -4 }, { 15875, 10, -4 }, { 13152, 10, -4 }, { 26274, 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 "0066729200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 10465, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50847, 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 { "10074138 170 18259992582921858051", "10319926 262 18335991921011787683", "10673678 19 17059496214981828029", "11443803 9 18059277783480648669", "11796584 16 17386266745967699098", "12403259 118 18343014540812556308", "12422481 6 18411136901157130316", "12633257 1 18113893862430723876", "13540713 5 17460622417796209991", "13692114 37 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"Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67333, 10, -2 }, { 1571, 10, -2 }, { 381, 10, -2 }, { 271, 10, -2 }, { 105, 10, -2 }, { 14, 10, -1 }, { -109, 10, -2 }, { -824, 10, -2 }, { -1175, 10, -2 }, { -828, 10, -2 }, { -276, 10, -2 }, { 19, 10, -2 }, { 185, 10, -2 }, { 144, 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 { 1433659, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 369, 10, 0 } } } } }, 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 "2010.05.05" }, value ivec { 1, 10, 7, 6, 3, 4, 5, 8, 9, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.43", "13 0.34", "16 0.28", "17 0.28", "2 -0.68", "21 0.14", "22 -0.28", "23 0.45", "25 -0.29", "26 -0.14", "27 0.34", "28 -0.14", "29 0.54", "3 -0.57", "30 0.87", "31 0.66", "32 0.28", "33 0.06", "4 -0.43", "5 -0.43", "56 0.15", "57 0.4", "58 0.15", "6 -0.57", "61 0.15", "7 -0.57", "8 -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 { 104, 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 { "10", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 35 hydrophobe", "1 6 acceptor", "1 8 acceptor", "5 9 10 13 15 18 rings", "6 11 12 17 19 21 22 rings", "6 17 22 25 26 28 29 rings", "6 9 10 11 12 14 16 rings" } } }, count { heavy-atom 35, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }