PC-Compounds ::= { { id { id cid 60614039 }, 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 }, element { s, o, o, o, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 14, 18, 16, 25, 28, 27, 29, 11, 12, 13, 14, 17, 16, 19, 43, 9, 10, 14, 30, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 15, 16, 39, 40, 41, 42, 18, 21, 44, 20, 45, 46, 22, 47, 48, 49, 50, 51, 23, 24, 25, 52, 26, 53, 27, 27, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, double, 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, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 15, bottom 16, below 39, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -50277, 10, -4 }, { 13701, 10, -4 }, { 32768, 10, -4 }, { 16349, 10, -4 }, { -7782, 10, 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}, { 2902, 10, -4 }, { 14218, 10, -4 }, { 544, 10, -4 } }, y { { 12558, 10, -4 }, { -21385, 10, -4 }, { 32092, 10, -4 }, { 34862, 10, -4 }, { -22715, 10, -4 }, { 3731, 10, -4 }, { -26892, 10, -4 }, { -4657, 10, -4 }, { 21, 10, -4 }, { -19759, 10, -4 }, { -8444, 10, -4 }, { -27518, 10, -4 }, { -30597, 10, -4 }, { 3322, 10, -4 }, { -45402, 10, -4 }, { -25795, 10, -4 }, { 11928, 10, -4 }, { 17611, 10, -4 }, { -22878, 10, -4 }, { -11932, 10, -4 }, { 13879, 10, -4 }, { 557, 10, -4 }, { 10714, 10, -4 }, { 1942, 10, -4 }, { 22255, 10, -4 }, { 13484, 10, -4 }, { 2364, 10, -3 }, { 29887, 10, -4 }, { 35492, 10, -4 }, { -3111, 10, -4 }, { 1056, 10, -3 }, { -568, 10, -4 }, { -21837, 10, -4 }, { -23318, 10, -4 }, { -4529, 10, -4 }, { -6721, 10, -4 }, { -26739, 10, -4 }, { -37982, 10, -4 }, { -29192, 10, -4 }, { -47164, 10, -4 }, { -49925, 10, -4 }, { -50986, 10, -4 }, { -3107, 10, -3 }, { 24276, 10, -4 }, { -19591, 10, -4 }, { -31799, 10, -4 }, { -15705, 10, -4 }, { -9463, 10, -4 }, { 1837, 10, -3 }, { 4299, 10, -4 }, { 20452, 10, -4 }, { 9054, 10, -4 }, { -5896, 10, -4 }, { 13862, 10, -4 }, { 38706, 10, -4 }, { 21301, 10, -4 }, { 29111, 10, -4 }, { 45077, 10, -4 }, { 35446, 10, -4 }, { 27645, 10, -4 } }, z { { 14838, 10, -4 }, { -17096, 10, -4 }, { -1376, 10, -3 }, { 8495, 10, -4 }, { 164, 10, -4 }, { -9303, 10, -4 }, { 433, 10, -4 }, { 6513, 10, -4 }, { -1102, 10, -4 }, { 4492, 10, -4 }, { 2606, 10, -4 }, { 7995, 10, -4 }, { 3219, 10, -4 }, { 2759, 10, -4 }, { 847, 10, -4 }, { -5762, 10, -4 }, { -9089, 10, -4 }, { 3097, 10, -4 }, { -5936, 10, -4 }, { 1807, 10, -4 }, { -2165, 10, -3 }, { 3566, 10, -4 }, { -5977, 10, -4 }, { 1473, 10, -3 }, { -4357, 10, -4 }, { 16351, 10, -4 }, { 6807, 10, -4 }, { -24864, 10, -4 }, { 20177, 10, -4 }, { 17215, 10, -4 }, { 1171, 10, -4 }, { -11934, 10, -4 }, { -5921, 10, -4 }, { 10733, 10, -4 }, { -3317, 10, -4 }, { 13156, 10, -4 }, { 18769, 10, -4 }, { 5804, 10, -4 }, { 13717, 10, -4 }, { -8708, 10, -4 }, { 8901, 10, -4 }, { 407, 10, -4 }, { 9671, 10, -4 }, { 5625, 10, -4 }, { -16196, 10, -4 }, { -6497, 10, -4 }, { 11702, 10, -4 }, { -3297, 10, -4 }, { -19823, 10, -4 }, { -26706, 10, -4 }, { -28405, 10, -4 }, { -14455, 10, -4 }, { 2224, 10, -3 }, { 25252, 10, -4 }, { -31316, 10, -4 }, { -30858, 10, -4 }, { -21724, 10, -4 }, { 19902, 10, -4 }, { 29321, 10, -4 }, { 20181, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039CE59700000003" }, { 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 { 677868, 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 { 45676, 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 { "10439779 11 18126267874038366224", "10675989 125 18412830166228080296", "10763959 59 18115304467145410605", "10811444 77 18336255757127448309", "10842077 115 17483947555930773457", "11059048 146 18195825160943425185", "12633257 1 18261097578684865802", "12769317 202 18338229376003774483", "13402501 40 18337106765725168133", "14251764 38 18339360872242753199", "14681490 219 18128811950481899329", "14848178 96 18410575089369580867", "15003188 100 18411412891592355751", "15064981 194 18342465842283309439", "15082195 135 18342725326637756703", "151778 21 18335708294493728052", "15238133 3 18336548304935945050", "15322687 12 18411982468252663706", "16067690 210 16371002967302746181", "16992727 255 18045521935224257540", "17921350 177 17678432260970251492", "18470217 77 17240492425300450137", "20715895 44 18336261258531972771", "21133410 127 17900815264841379837", "21298829 104 18201999889416978864", "21315763 76 18341325600815994803", "21344244 78 17686034133698936194", "21388113 180 18113897148392136869", "21475661 188 18334293166999338474", "21860390 5 18130512937645312126", "21987440 362 18051970609533735604", "23559900 14 18341611490761051643", "24893992 56 18335703789584958763", "27425 322 17241325905588204161", "3298306 158 18342173418754388161", "338550 245 18124891070141740657", "4066623 53 17838351692040965982", "474 4 18412823560578668451", "508706 21 18116432536401549733", "513532 50 17418375783801260564", "53794403 172 18334864938846819021", "6443956 14 18341614772300331248" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5681, 10, -1 }, { 1314, 10, -2 }, { 524, 10, -2 }, { 173, 10, -2 }, { 1935, 10, -2 }, { 155, 10, -2 }, { -5, 10, -1 }, { -834, 10, -2 }, { -446, 10, -2 }, { -446, 10, -2 }, { -4, 10, -2 }, { 0, 10, 0 }, { -172, 10, -2 }, { 7, 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 { 1170549, 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 { 3295, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 38, 23, 66, 92, 94, 119, 28, 89, 107, 120, 29, 20, 96, 65, 116, 36, 67, 114, 21, 39, 93, 27, 77, 14, 90, 70, 58, 54, 84, 75, 46, 98, 41, 110, 102, 56, 80, 117, 112, 123, 122, 79, 6, 50, 8, 103, 59, 105, 99, 61, 118, 83, 82, 72, 108, 111, 60, 43, 85, 9, 31, 18, 69, 35, 49, 88, 17, 37, 42, 11, 81, 121, 4, 95, 62, 68, 115, 12, 63, 78, 106, 51, 104, 22, 16, 100, 52, 48, 1, 40, 86, 19, 73, 25, 32, 55, 7, 5, 44, 34, 64, 2, 74, 57, 45, 87, 101, 30, 13, 47, 10, 109, 24, 113, 53, 91, 15, 26, 33, 76, 71, 97 } } } } }, 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 { "31", "1 -0.08", "11 0.27", "12 0.27", "13 0.33", "14 0.2", "16 0.57", "17 0.05", "18 -0.11", "19 0.3", "2 -0.57", "20 0.14", "21 0.18", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 0.08", "28 0.28", "29 0.28", "3 -0.36", "4 -0.36", "43 0.37", "44 0.15", "5 -0.81", "52 0.15", "53 0.15", "54 0.15", "6 -0.57", "7 -0.73", "8 0.18" } }, { 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 { 102, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 acceptor", "1 7 donor", "5 1 6 14 17 18 rings", "6 22 23 24 25 26 27 rings", "6 5 8 9 10 11 12 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }