PC-Compounds ::= { { id { id cid 58918880 }, 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 }, element { p, f, f, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 4, 5, 6, 11, 11, 11, 21, 22, 20, 16, 35, 36, 20, 25, 41, 11, 14, 17, 13, 15, 18, 16, 26, 27, 15, 19, 28, 20, 29, 18, 30, 31, 32, 33, 34, 23, 37, 38, 24, 39, 40, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, 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 16, above 8, top 13, bottom 20, below 29, 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 }, conformers { { x { { -30525, 10, -4 }, { -27252, 10, -4 }, { -23372, 10, -4 }, { -42738, 10, -4 }, { -21722, 10, -4 }, { -34674, 10, -4 }, { 47172, 10, -4 }, { 57751, 10, -4 }, { 3726, 10, -3 }, { -577, 10, -3 }, { -20379, 10, -4 }, { 21434, 10, -4 }, { 36165, 10, -4 }, { 3315, 10, -4 }, { 16917, 10, -4 }, { 4361, 10, -3 }, { -1253, 10, -4 }, { 1235, 10, -3 }, { -1286, 10, -4 }, { 43061, 10, -4 }, { -53574, 10, -4 }, { -18273, 10, -4 }, { -63587, 10, -4 }, { -10116, 10, -4 }, { 35485, 10, -4 }, { 37325, 10, -4 }, { 40598, 10, -4 }, { 23983, 10, -4 }, { 39296, 10, -4 }, { -8068, 10, -4 }, { 1575, 10, -3 }, { -4002, 10, -4 }, { -9771, 10, -4 }, { 6612, 10, -4 }, { 62461, 10, -4 }, { 58607, 10, -4 }, { -58273, 10, -4 }, { -4987, 10, -3 }, { -27355, 10, -4 }, { -1233, 10, -3 }, { 3372, 10, -3 }, { -58909, 10, -4 }, { -67241, 10, -4 }, { -72113, 10, -4 }, { -1001, 10, -4 }, { -15771, 10, -4 }, { -7321, 10, -4 }, { 4389, 10, -3 }, { 34777, 10, -4 }, { 26217, 10, -4 } }, y { { -6, 10, -2 }, { -19328, 10, -4 }, { 365, 10, -4 }, { 6515, 10, -4 }, { 11989, 10, -4 }, { -1009, 10, -3 }, { 3062, 10, -4 }, { -4888, 10, -4 }, { 19036, 10, -4 }, { -9743, 10, -4 }, { -7799, 10, -4 }, { -13424, 10, -4 }, { -15412, 10, -4 }, { -9746, 10, -4 }, { -11588, 10, -4 }, { -2208, 10, -4 }, { -11581, 10, -4 }, { -13421, 10, -4 }, { -7796, 10, -4 }, { 6699, 10, -4 }, { -139, 10, -3 }, { 22104, 10, -4 }, { 754, 10, -3 }, { 32723, 10, -4 }, { 2898, 10, -3 }, { -22052, 10, -4 }, { -20857, 10, -4 }, { -11676, 10, -4 }, { 2913, 10, -4 }, { -11778, 10, -4 }, { -14851, 10, -4 }, { 2663, 10, -4 }, { -14306, 10, -4 }, { -10342, 10, -4 }, { 3805, 10, -4 }, { -10997, 10, -4 }, { -6342, 10, -4 }, { -9021, 10, -4 }, { 266, 10, -2 }, { 17994, 10, -4 }, { 21147, 10, -4 }, { 12663, 10, -4 }, { 15313, 10, -4 }, { 1744, 10, -4 }, { 28382, 10, -4 }, { 37032, 10, -4 }, { 40739, 10, -4 }, { 28765, 10, -4 }, { 38805, 10, -4 }, { 26774, 10, -4 } }, z { { -8902, 10, -4 }, { 5843, 10, -4 }, { 14144, 10, -4 }, { -1003, 10, -4 }, { -14062, 10, -4 }, { -19781, 10, -4 }, { 1455, 10, -3 }, { -11481, 10, -4 }, { 971, 10, -4 }, { 13, 10, -2 }, { 3714, 10, -4 }, { -3669, 10, -4 }, { -6365, 10, -4 }, { 11885, 10, -4 }, { 94, 10, -2 }, { -8831, 10, -4 }, { -11768, 10, -4 }, { -14253, 10, -4 }, { 25959, 10, -4 }, { 3542, 10, -4 }, { 355, 10, -3 }, { -4762, 10, -4 }, { 10561, 10, -4 }, { -11825, 10, -4 }, { 11281, 10, -4 }, { -1504, 10, -3 }, { 209, 10, -3 }, { 17659, 10, -4 }, { -17508, 10, -4 }, { -20207, 10, -4 }, { -24475, 10, -4 }, { 27698, 10, -4 }, { 28307, 10, -4 }, { 33119, 10, -4 }, { -13972, 10, -4 }, { -19596, 10, -4 }, { -5002, 10, -4 }, { 10457, 10, -4 }, { -642, 10, -4 }, { 3422, 10, -4 }, { -8308, 10, -4 }, { 19034, 10, -4 }, { 3769, 10, -4 }, { 14208, 10, -4 }, { -1607, 10, -3 }, { -20152, 10, -4 }, { -4931, 10, -4 }, { 18265, 10, -4 }, { 656, 10, -3 }, { 1664, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "038307E000000001" }, { 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 { 343981, 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 { 30446, 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 { "10366900 7 18187650206534273414", "106641 1 15068635919414876094", "11595378 159 17385714760342916036", "12166972 35 17704069586886162218", "12467345 10 17703799080781594369", "12596602 18 14634871950669697940", "12670546 177 17846775221923559982", "13402501 40 18409166623723142164", "13533116 47 17677046850365178330", "13583140 156 18410295826470521322", "14787075 74 17530969115801182859", "15048467 5 17846503595754946155", "15840311 113 17988097578278946649", "17349148 13 15864068784271367539", "1813 80 13398628393958059626", "18186145 218 18131635586789444790", "19930381 70 17843389928574680808", "21033648 29 17749379364964031525", "221357 26 18340773641836981732", "23227448 37 18198617920667562046", "23402539 116 18408886226819983935", "23557571 272 18188224176904791019", "23559900 14 17894920620396890838", "3004659 81 16988565676102252878", "3493558 16 18059311889267859929", "3524813 1 18411132533354777052", "392239 28 18040437685507790265", "465052 167 13190345659935041666", "469060 322 16588600699364079149" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47035, 10, -2 }, { 1137, 10, -2 }, { 253, 10, -2 }, { 179, 10, -2 }, { 256, 10, -2 }, { 256, 10, -2 }, { -44, 10, -2 }, { 226, 10, -2 }, { -7, 10, -1 }, { -98, 10, -2 }, { 32, 10, -2 }, { 13, 10, -2 }, { -21, 10, -2 }, { 108, 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 { 941089, 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 { 2811, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 165, 93, 190, 140, 35, 202, 136, 47, 70, 195, 49, 158, 141, 184, 122, 83, 170, 128, 59, 106, 212, 119, 194, 105, 71, 177, 186, 139, 28, 115, 126, 169, 162, 98, 19, 130, 114, 51, 134, 85, 205, 37, 163, 124, 65, 143, 151, 56, 24, 68, 211, 159, 188, 60, 121, 72, 203, 200, 138, 92, 26, 208, 157, 20, 129, 161, 76, 131, 120, 61, 96, 168, 146, 90, 172, 89, 43, 13, 160, 155, 48, 88, 183, 39, 112, 197, 193, 133, 147, 97, 164, 44, 29, 103, 135, 107, 66, 148, 113, 179, 17, 201, 87, 2, 142, 149, 204, 111, 101, 12, 116, 192, 40, 125, 38, 117, 3, 189, 110, 206, 198, 100, 180, 132, 174, 196, 16, 166, 73, 57, 144, 209, 77, 91, 94, 14, 67, 207, 84, 178, 64, 34, 10, 45, 63, 99, 6, 123, 175, 58, 79, 118, 11, 50, 74, 199, 33, 191, 176, 23, 22, 210, 127, 150, 95, 86, 154, 9, 31, 55, 182, 15, 181, 42, 4, 78, 102, 108, 32, 104, 173, 185, 53, 187, 30, 153, 80, 41, 81, 82, 5, 109, 7, 137, 69, 152, 25, 145, 54, 18, 52, 21, 27, 46, 75, 167, 8, 36, 171, 156, 62 } } } } }, 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 { "29", "1 1.24", "10 -0.14", "11 0.82", "12 -0.14", "13 0.14", "14 -0.14", "15 -0.15", "16 0.33", "17 -0.15", "18 -0.15", "19 0.14", "2 -0.34", "20 0.57", "21 0.28", "22 0.28", "25 0.3", "28 0.15", "3 -0.34", "30 0.15", "31 0.15", "35 0.36", "36 0.36", "4 -0.55", "41 0.37", "5 -0.55", "6 -0.7", "7 -0.57", "8 -0.99", "9 -0.73" } }, { 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 { 1, 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 { "6", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 8 donor", "1 9 donor", "6 10 12 14 15 17 18 rings" } } }, count { heavy-atom 25, 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 } } }