PC-Compounds ::= { { id { id cid 71759580 }, 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 }, element { f, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38 }, aid2 { 39, 20, 56, 21, 26, 35, 27, 36, 11, 12, 18, 13, 16, 21, 15, 19, 49, 21, 29, 55, 11, 12, 13, 14, 40, 41, 42, 43, 44, 45, 15, 17, 16, 20, 46, 19, 22, 23, 47, 48, 24, 50, 51, 25, 52, 27, 28, 26, 53, 26, 54, 30, 31, 57, 33, 34, 32, 58, 32, 59, 60, 37, 61, 38, 62, 63, 64, 65, 66, 67, 68, 39, 69, 39, 70 }, order { single, single, single, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 16, above 7, top 20, bottom 15, below 46, parity counterclockwise, 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 }, conformers { { x { { 80421, 10, -4 }, { 28854, 10, -4 }, { 29656, 10, -4 }, { -36039, 10, -4 }, { -41744, 10, -4 }, { -18661, 10, -4 }, { 19734, 10, -4 }, { 4299, 10, -4 }, { 42053, 10, -4 }, { -3993, 10, -4 }, { -17429, 10, -4 }, { -4172, 10, -4 }, { 7153, 10, -4 }, { -4427, 10, -4 }, { 6996, 10, -4 }, { 20213, 10, -4 }, { -14527, 10, -4 }, { -22063, 10, -4 }, { -8731, 10, -4 }, { 23857, 10, -4 }, { 30539, 10, -4 }, { -27929, 10, -4 }, { -36792, 10, -4 }, { -15688, 10, -4 }, { -34991, 10, -4 }, { -28946, 10, -4 }, { -45935, 10, -4 }, { -41258, 10, -4 }, { 51855, 10, -4 }, { -59547, 10, -4 }, { -5487, 10, -3 }, { -64015, 10, -4 }, { 62834, 10, -4 }, { 50529, 10, -4 }, { -29283, 10, -4 }, { -51776, 10, -4 }, { 72486, 10, -4 }, { 6018, 10, -3 }, { 71158, 10, -4 }, { -16451, 10, -4 }, { -25451, 10, -4 }, { 2063, 10, -4 }, { -1661, 10, -4 }, { 8239, 10, -4 }, { 4971, 10, -4 }, { 2762, 10, -3 }, { -16235, 10, -4 }, { -19396, 10, -4 }, { 10862, 10, -4 }, { 15267, 10, -4 }, { 31766, 10, -4 }, { -32958, 10, -4 }, { -10415, 10, -4 }, { -45322, 10, -4 }, { 43644, 10, -4 }, { 31156, 10, -4 }, { -34259, 10, -4 }, { -67225, 10, -4 }, { -58348, 10, -4 }, { -74611, 10, -4 }, { 63986, 10, -4 }, { 42109, 10, -4 }, { -36393, 10, -4 }, { -26386, 10, -4 }, { -20807, 10, -4 }, { -46672, 10, -4 }, { -56903, 10, -4 }, { -58743, 10, -4 }, { 81034, 10, -4 }, { 59129, 10, -4 } }, y { { 23246, 10, -4 }, { -35274, 10, -4 }, { 204, 10, -2 }, { -52721, 10, -4 }, { 24177, 10, -4 }, { 14259, 10, -4 }, { -551, 10, -4 }, { -32571, 10, -4 }, { 1994, 10, -4 }, { 2621, 10, -4 }, { 9266, 10, -4 }, { 12331, 10, -4 }, { 5149, 10, -4 }, { -12443, 10, -4 }, { -19902, 10, -4 }, { -15369, 10, -4 }, { -20659, 10, -4 }, { 2844, 10, -3 }, { -33335, 10, -4 }, { -22392, 10, -4 }, { 827, 10, -3 }, { -18975, 10, -4 }, { 30688, 10, -4 }, { -44277, 10, -4 }, { -29843, 10, -4 }, { -42302, 10, -4 }, { 28447, 10, -4 }, { 35065, 10, -4 }, { 7421, 10, -4 }, { 30583, 10, -4 }, { 37201, 10, -4 }, { 3496, 10, -3 }, { -292, 10, -4 }, { 20481, 10, -4 }, { -65229, 10, -4 }, { 22143, 10, -4 }, { 5054, 10, -4 }, { 25827, 10, -4 }, { 18114, 10, -4 }, { 16934, 10, -4 }, { 2519, 10, -4 }, { 21278, 10, -4 }, { 793, 10, -3 }, { 15839, 10, -4 }, { 182, 10, -4 }, { -17767, 10, -4 }, { 34255, 10, -4 }, { 32738, 10, -4 }, { -4026, 10, -3 }, { -23369, 10, -4 }, { -16945, 10, -4 }, { -9401, 10, -4 }, { -53701, 10, -4 }, { -28441, 10, -4 }, { -7671, 10, -4 }, { -39544, 10, -4 }, { 36853, 10, -4 }, { 29056, 10, -4 }, { 40607, 10, -4 }, { 36626, 10, -4 }, { -10482, 10, -4 }, { 26859, 10, -4 }, { -72365, 10, -4 }, { -69141, 10, -4 }, { -64634, 10, -4 }, { 18761, 10, -4 }, { 31484, 10, -4 }, { 14192, 10, -4 }, { -948, 10, -4 }, { 35973, 10, -4 } }, z { { -26334, 10, -4 }, { 23055, 10, -4 }, { 14442, 10, -4 }, { -1544, 10, -3 }, { -20444, 10, -4 }, { 29, 10, -4 }, { 14977, 10, -4 }, { 3395, 10, -4 }, { 761, 10, -3 }, { 10012, 10, -4 }, { 13888, 10, -4 }, { -2117, 10, -4 }, { 20284, 10, -4 }, { 6052, 10, -4 }, { 7756, 10, -4 }, { 13057, 10, -4 }, { 461, 10, -4 }, { -79, 10, -4 }, { -1067, 10, -4 }, { 26123, 10, -4 }, { 12387, 10, -4 }, { -3604, 10, -4 }, { 2088, 10, -4 }, { -6356, 10, -4 }, { -8908, 10, -4 }, { -10248, 10, -4 }, { -8202, 10, -4 }, { 14556, 10, -4 }, { -1065, 10, -4 }, { -6026, 10, -4 }, { 16733, 10, -4 }, { 6443, 10, -4 }, { -488, 10, -3 }, { -5784, 10, -4 }, { -16555, 10, -4 }, { -30376, 10, -4 }, { -13414, 10, -4 }, { -14317, 10, -4 }, { -18132, 10, -4 }, { 21696, 10, -4 }, { 17044, 10, -4 }, { -822, 10, -4 }, { -11829, 10, -4 }, { 2238, 10, -3 }, { 29816, 10, -4 }, { 535, 10, -3 }, { 721, 10, -3 }, { -9834, 10, -4 }, { 3393, 10, -4 }, { 32854, 10, -4 }, { 31392, 10, -4 }, { -2717, 10, -4 }, { -7173, 10, -4 }, { -11997, 10, -4 }, { 10276, 10, -4 }, { 31481, 10, -4 }, { 22675, 10, -4 }, { -13531, 10, -4 }, { 26442, 10, -4 }, { 815, 10, -3 }, { -1275, 10, -4 }, { -3392, 10, -4 }, { -2085, 10, -3 }, { -6742, 10, -4 }, { -23467, 10, -4 }, { -39455, 10, -4 }, { -32914, 10, -4 }, { -27511, 10, -4 }, { -16389, 10, -4 }, { -18046, 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 "0446F6DC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1311476, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 76308, 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 { "10190206 1 18336543927530684628", "10794284 68 18190762996993572435", "10985338 15 18196957499343465045", "11445158 3 17756974615279626790", "11621639 254 17828223304347404332", "11991303 11 18409166601941739967", "12788726 201 18191858144470267570", "13540713 4 17773868882740815504", "13540713 5 18188192261561932530", "13690498 29 18198346358343729038", "13757389 114 18341059592032678965", "13911987 19 18337101251615901709", "14114211 80 18270409273972951817", "14294032 229 18339654415765900953", "14556957 393 17973456678494467132", "14790565 3 18269830922482896537", "14930077 153 18117003384409224532", "15198563 99 18196372743767287767", "15392192 104 18267030458542466617", "15444296 8 17984710171077411223", "15705408 1 16974192606674865927", "15950262 2 16084148016057053869", "16992828 155 18040151812026205012", "17980427 26 16951394430487906130", "18365409 1 18411981399433697661", "19319366 153 17627484079479598785", "21033650 10 18190174770957251394", "21365058 27 18270689662734185017", "21583282 1 17823711776115213230", "21772528 278 18342179921588569677", "244849 19 17345457358005701136", "3103668 31 18268986661030689823", "3388396 114 17325509077383424444", "3552219 110 15361392005764668242", "563151 40 18409453578650400259", "6036956 94 17611203932729960948", "6058803 2 18189312663742357378", "6703917 75 18272101461471204121", "6898599 12 18411706512646655396", "9658208 31 18201146702848554224" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 75193, 10, -2 }, { 1652, 10, -2 }, { 788, 10, -2 }, { 233, 10, -2 }, { 2322, 10, -2 }, { 1229, 10, -2 }, { 35, 10, -2 }, { -222, 10, -1 }, { 1053, 10, -2 }, { -135, 10, -1 }, { 3, 10, 0 }, { 76, 10, -2 }, { -4, 10, -1 }, { -532, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1654715, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4087, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 123, 78, 69, 75, 125, 117, 105, 47, 119, 30, 90, 55, 21, 121, 100, 62, 60, 81, 77, 109, 94, 22, 103, 79, 11, 34, 114, 19, 16, 71, 99, 122, 98, 129, 115, 70, 51, 29, 56, 127, 106, 111, 36, 73, 31, 93, 45, 2, 108, 63, 128, 102, 39, 54, 113, 80, 68, 7, 74, 4, 86, 88, 52, 24, 87, 72, 59, 10, 14, 41, 65, 107, 42, 97, 32, 116, 37, 64, 48, 38, 84, 85, 12, 8, 118, 96, 95, 58, 20, 104, 26, 49, 76, 18, 66, 43, 46, 50, 17, 83, 13, 110, 82, 101, 28, 57, 33, 40, 67, 25, 126, 53, 3, 9, 92, 61, 27, 91, 130, 44, 6, 120, 23, 89, 35, 124, 112, 15, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "52", "1 -0.19", "10 0.16", "11 0.21", "12 0.21", "13 0.3", "14 -0.16", "15 -0.33", "16 0.48", "18 0.41", "19 -0.15", "2 -0.68", "20 0.28", "21 0.69", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 0.12", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.28", "36 0.28", "37 -0.15", "38 -0.15", "39 0.19", "4 -0.36", "49 0.27", "5 -0.36", "52 0.15", "53 0.15", "54 0.15", "55 0.37", "56 0.4", "57 0.15", "58 0.15", "59 0.15", "6 -0.69", "60 0.15", "61 0.15", "62 0.15", "69 0.15", "7 -0.66", "70 0.15", "8 0.03", "9 -0.55" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 92, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "15", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 8 cation", "1 8 donor", "1 9 donor", "4 6 10 11 12 rings", "5 8 14 15 17 19 rings", "6 17 19 22 24 25 26 rings", "6 23 27 28 30 31 32 rings", "6 29 33 34 37 38 39 rings", "6 7 10 13 14 15 16 rings" } } }, count { heavy-atom 39, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }