PC-Compounds ::= { { id { id cid 70702456 }, 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, s, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 22, 22, 22, 23, 23, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 19, 21, 13, 24, 10, 21, 40, 9, 22, 41, 14, 23, 46, 20, 21, 15, 24, 24, 56, 57, 10, 11, 29, 13, 30, 12, 31, 32, 15, 33, 34, 15, 16, 17, 35, 18, 36, 37, 19, 38, 39, 20, 42, 43, 20, 25, 44, 45, 26, 47, 48, 27, 49, 50, 28, 51, 52, 53, 54, 55, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 10, bottom 11, below 29, parity any, type tetrahedral }, tetrahedral { center 10, above 3, top 9, bottom 13, below 30, parity any, type tetrahedral }, tetrahedral { center 14, above 5, top 16, bottom 17, below 35, 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 }, conformers { { x { { 13808, 10, -4 }, { -37711, 10, -4 }, { -11609, 10, -4 }, { -31423, 10, -4 }, { 62029, 10, -4 }, { 5801, 10, -4 }, { -56736, 10, -4 }, { -61229, 10, -4 }, { -25096, 10, -4 }, { -2261, 10, -3 }, { -33739, 10, -4 }, { -47443, 10, -4 }, { -35217, 10, -4 }, { 48023, 10, -4 }, { -4633, 10, -3 }, { 41881, 10, -4 }, { 40273, 10, -4 }, { 2729, 10, -3 }, { 25588, 10, -4 }, { 19576, 10, -4 }, { 1652, 10, -4 }, { -21733, 10, -4 }, { 6933, 10, -3 }, { -53295, 10, -4 }, { -28297, 10, -4 }, { 83855, 10, -4 }, { -18302, 10, -4 }, { 91664, 10, -4 }, { -15583, 10, -4 }, { -19669, 10, -4 }, { -28182, 10, -4 }, { -35209, 10, -4 }, { -51736, 10, -4 }, { -54325, 10, -4 }, { 47296, 10, -4 }, { 42206, 10, -4 }, { 47722, 10, -4 }, { 43109, 10, -4 }, { 42614, 10, -4 }, { -13981, 10, -4 }, { -35261, 10, -4 }, { 22545, 10, -4 }, { 27153, 10, -4 }, { -17528, 10, -4 }, { -13401, 10, -4 }, { 66396, 10, -4 }, { 69094, 10, -4 }, { 64878, 10, -4 }, { -32532, 10, -4 }, { -36571, 10, -4 }, { 84276, 10, -4 }, { 88705, 10, -4 }, { -14106, 10, -4 }, { -10056, 10, -4 }, { -2319, 10, -3 }, { -70499, 10, -4 }, { -58196, 10, -4 }, { 102041, 10, -4 }, { 87312, 10, -4 }, { 91728, 10, -4 } }, y { { -1767, 10, -3 }, { -1913, 10, -3 }, { -10415, 10, -4 }, { 20758, 10, -4 }, { 2585, 10, -4 }, { 4892, 10, -4 }, { -17875, 10, -4 }, { -31517, 10, -4 }, { 8681, 10, -4 }, { -1872, 10, -4 }, { 2944, 10, -4 }, { -2382, 10, -4 }, { -9528, 10, -4 }, { 2441, 10, -4 }, { -1003, 10, -3 }, { 16545, 10, -4 }, { -8075, 10, -4 }, { 16995, 10, -4 }, { -6159, 10, -4 }, { 5206, 10, -4 }, { -6693, 10, -4 }, { 2875, 10, -3 }, { -8444, 10, -4 }, { -232, 10, -2 }, { 41455, 10, -4 }, { -8398, 10, -4 }, { 50111, 10, -4 }, { -19974, 10, -4 }, { 11629, 10, -4 }, { 2917, 10, -4 }, { -5287, 10, -4 }, { 1047, 10, -3 }, { -8696, 10, -4 }, { 6014, 10, -4 }, { -106, 10, -4 }, { 19546, 10, -4 }, { 23958, 10, -4 }, { -18222, 10, -4 }, { -7004, 10, -4 }, { -19384, 10, -4 }, { 26344, 10, -4 }, { 26279, 10, -4 }, { 17018, 10, -4 }, { 23319, 10, -4 }, { 31573, 10, -4 }, { 11357, 10, -4 }, { -7633, 10, -4 }, { -18073, 10, -4 }, { 4729, 10, -3 }, { 38874, 10, -4 }, { -9126, 10, -4 }, { 1029, 10, -4 }, { 44733, 10, -4 }, { 53156, 10, -4 }, { 59161, 10, -4 }, { -34168, 10, -4 }, { -35404, 10, -4 }, { -19758, 10, -4 }, { -29588, 10, -4 }, { -19393, 10, -4 } }, z { { -8453, 10, -4 }, { 16704, 10, -4 }, { -4089, 10, -4 }, { -5677, 10, -4 }, { -1898, 10, -4 }, { 1473, 10, -4 }, { -828, 10, -4 }, { 17964, 10, -4 }, { -11132, 10, -4 }, { 82, 10, -4 }, { -22648, 10, -4 }, { -18072, 10, -4 }, { 2841, 10, -4 }, { 2273, 10, -4 }, { -5353, 10, -4 }, { 747, 10, -4 }, { -6002, 10, -4 }, { 5673, 10, -4 }, { -4174, 10, -4 }, { 859, 10, -4 }, { -3202, 10, -4 }, { 1633, 10, -4 }, { 4159, 10, -4 }, { 10702, 10, -4 }, { 6976, 10, -4 }, { -54, 10, -3 }, { 14493, 10, -4 }, { 5489, 10, -4 }, { -15772, 10, -4 }, { 9487, 10, -4 }, { -27347, 10, -4 }, { -30497, 10, -4 }, { -2593, 10, -3 }, { -16528, 10, -4 }, { 12949, 10, -4 }, { -9818, 10, -4 }, { 6339, 10, -4 }, { -2986, 10, -4 }, { -16676, 10, -4 }, { -8248, 10, -4 }, { -133, 10, -2 }, { 231, 10, -3 }, { 16639, 10, -4 }, { 10146, 10, -4 }, { -4926, 10, -4 }, { 932, 10, -4 }, { 15097, 10, -4 }, { 1431, 10, -4 }, { -129, 10, -3 }, { 13697, 10, -4 }, { -11477, 10, -4 }, { 2269, 10, -4 }, { 23056, 10, -4 }, { 7968, 10, -4 }, { 18235, 10, -4 }, { 14804, 10, -4 }, { 26832, 10, -4 }, { 2017, 10, -4 }, { 258, 10, -3 }, { 16421, 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 "0436D57800000002" }, { 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 { 212144, 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 { 71183, 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 { "11007060 377 16588031234103115800", "11315181 36 17967814946460793198", "11646440 116 17847062199386268994", "12166972 35 17676488397173801276", "12236239 1 16200156533672112678", "12741549 16 18060424651401818633", "12788726 201 18268415851440039145", "13073987 5 18339922615732214542", "13631057 29 17822290223497298635", "13782708 43 18333731338559915198", "14713325 29 18341335487741435689", "14849402 71 16127801020039893754", "14955137 171 18195532725795282661", "15183329 4 17967808303053656338", "15439362 3 17480022986720088800", "17093844 174 13542465375701741215", "17844677 252 18410296921776410940", "19489759 90 17240478130794876647", "21236236 1 18270959047277815196", "21267235 1 18410577301699861398", "21927370 108 18040730168564821001", "23559900 14 17968366922904752239", "23845131 108 17761225319597937185", "3418910 222 18335430114459320388", "5104073 3 18340765932280956514" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55404, 10, -2 }, { 1957, 10, -2 }, { 409, 10, -2 }, { 143, 10, -2 }, { 4381, 10, -2 }, { 615, 10, -2 }, { -17, 10, -2 }, { -1468, 10, -2 }, { 334, 10, -2 }, { -667, 10, -2 }, { 264, 10, -2 }, { -264, 10, -2 }, { -3, 10, -1 }, { 123, 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 { 1130118, 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 { 3247, 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 { 2, 51, 71, 87, 80, 25, 73, 70, 50, 90, 96, 48, 67, 79, 49, 92, 89, 60, 34, 58, 62, 94, 57, 86, 105, 22, 101, 95, 44, 39, 75, 97, 88, 77, 8, 103, 53, 19, 108, 107, 78, 54, 99, 104, 35, 47, 74, 93, 76, 18, 42, 36, 84, 102, 69, 65, 9, 5, 6, 106, 26, 32, 46, 31, 98, 17, 81, 40, 37, 82, 15, 83, 24, 55, 85, 28, 41, 59, 68, 10, 91, 43, 56, 16, 52, 21, 7, 66, 33, 23, 61, 12, 29, 30, 64, 27, 72, 63, 38, 3, 20, 13, 45, 11, 100, 1, 14, 4 } } } } }, 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 { "27", "1 -0.08", "10 0.55", "12 0.18", "13 -0.14", "14 0.27", "15 0.05", "17 0.18", "18 0.18", "19 -0.14", "2 -0.08", "20 0.05", "21 0.46", "22 0.27", "23 0.27", "24 0.46", "3 -0.85", "4 -0.9", "40 0.4", "41 0.36", "46 0.36", "5 -0.9", "56 0.4", "57 0.4", "6 -0.57", "7 -0.57", "8 -0.88", "9 0.27" } }, { 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 { 96, 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 { "14", "1 27 hydrophobe", "1 28 hydrophobe", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "1 8 donor", "3 3 6 21 cation", "3 7 8 24 cation", "5 1 6 19 20 21 rings", "5 2 7 13 15 24 rings", "6 14 16 17 18 19 20 rings", "6 9 10 11 12 13 15 rings" } } }, count { heavy-atom 28, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }