PC-Compounds ::= { { id { id cid 60159929 }, 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 }, element { f, f, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 19, 20, 8, 13, 8, 14, 15, 11, 12, 15, 16, 17, 38, 9, 10, 11, 24, 25, 12, 26, 27, 28, 29, 30, 31, 14, 32, 33, 34, 35, 16, 36, 37, 18, 39, 40, 19, 20, 21, 22, 23, 41, 23, 42, 43 }, order { 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, single, single, single, single, single, double, single, single, double, double, single, single, single, single } }, 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 }, conformers { { x { { -36328, 10, -4 }, { -45717, 10, -4 }, { 55962, 10, -4 }, { 54106, 10, -4 }, { 1316, 10, -4 }, { 19481, 10, -4 }, { -16773, 10, -4 }, { 46854, 10, -4 }, { 36267, 10, -4 }, { 40238, 10, -4 }, { 2524, 10, -3 }, { 29171, 10, -4 }, { 67994, 10, -4 }, { 67847, 10, -4 }, { 5918, 10, -4 }, { -3467, 10, -4 }, { -26815, 10, -4 }, { -40691, 10, -4 }, { -44731, 10, -4 }, { -49508, 10, -4 }, { -57589, 10, -4 }, { -62367, 10, -4 }, { -66406, 10, -4 }, { 31875, 10, -4 }, { 40942, 10, -4 }, { 47723, 10, -4 }, { 36098, 10, -4 }, { 17702, 10, -4 }, { 29264, 10, -4 }, { 33312, 10, -4 }, { 24256, 10, -4 }, { 67374, 10, -4 }, { 76686, 10, -4 }, { 70763, 10, -4 }, { 7412, 10, -3 }, { -877, 10, -4 }, { -2595, 10, -4 }, { -18881, 10, -4 }, { -24681, 10, -4 }, { -26428, 10, -4 }, { -60731, 10, -4 }, { -6923, 10, -3 }, { -76416, 10, -4 } }, y { { -22985, 10, -4 }, { 23553, 10, -4 }, { -13461, 10, -4 }, { 9486, 10, -4 }, { -297, 10, -4 }, { 4731, 10, -4 }, { 1909, 10, -4 }, { -289, 10, -3 }, { -1499, 10, -4 }, { -6233, 10, -4 }, { 8326, 10, -4 }, { 3705, 10, -4 }, { -6804, 10, -4 }, { 5655, 10, -4 }, { 2721, 10, -4 }, { 4384, 10, -4 }, { 3143, 10, -4 }, { 349, 10, -4 }, { -12788, 10, -4 }, { 10896, 10, -4 }, { -15378, 10, -4 }, { 8306, 10, -4 }, { -4831, 10, -4 }, { -11337, 10, -4 }, { 189, 10, -3 }, { -6229, 10, -4 }, { -16392, 10, -4 }, { 8596, 10, -4 }, { 18481, 10, -4 }, { 13719, 10, -4 }, { 644, 10, -4 }, { -4471, 10, -4 }, { -13171, 10, -4 }, { 3574, 10, -4 }, { 13663, 10, -4 }, { -295, 10, -3 }, { 14566, 10, -4 }, { 8613, 10, -4 }, { -3909, 10, -4 }, { 13162, 10, -4 }, { -25606, 10, -4 }, { 16519, 10, -4 }, { -6848, 10, -4 } }, z { { -4591, 10, -4 }, { -4628, 10, -4 }, { -4684, 10, -4 }, { -134, 10, -4 }, { 18279, 10, -4 }, { 4696, 10, -4 }, { 66, 10, -3 }, { -1251, 10, -4 }, { -12258, 10, -4 }, { 12171, 10, -4 }, { -8327, 10, -4 }, { 15631, 10, -4 }, { -8484, 10, -4 }, { -73, 10, -4 }, { 7237, 10, -4 }, { -4447, 10, -4 }, { -9869, 10, -4 }, { -4737, 10, -4 }, { -2353, 10, -4 }, { -2373, 10, -4 }, { 2396, 10, -4 }, { 2376, 10, -4 }, { 4762, 10, -4 }, { -14356, 10, -4 }, { -21583, 10, -4 }, { 20187, 10, -4 }, { 11769, 10, -4 }, { -16214, 10, -4 }, { -7389, 10, -4 }, { 17293, 10, -4 }, { 2492, 10, -3 }, { -19168, 10, -4 }, { -6665, 10, -4 }, { 10278, 10, -4 }, { -4061, 10, -4 }, { -12154, 10, -4 }, { -8383, 10, -4 }, { 8062, 10, -4 }, { -18009, 10, -4 }, { -14328, 10, -4 }, { 4253, 10, -4 }, { 4217, 10, -4 }, { 8461, 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 "0395F7B900000001" }, { 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 { 497286, 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 { 40647, 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 { "10299344 5 18114183029709594755", "10638233 991 17022911167710220236", "11315181 36 18259987089748324485", "11524674 6 17132114658760894463", "11796584 16 18202002131690782294", "12166972 35 18260833717232392556", "12236239 1 17894346657408460885", "12516196 113 18113617893623289580", "12730499 353 14490473076067501416", "13533116 47 17313658262323190666", "13668630 136 18410299107513980838", "13914758 101 14189302530425710243", "14123256 10 16153427255384796451", "14251752 14 18341331115416917554", "14251758 9 16630520739302031459", "14856354 85 18260554450506766215", "14933364 13 18412826893177877800", "15142383 8 17846499205692078464", "15183329 4 18408038498606203579", "15348495 7 17489017279465775523", "15537594 2 17749381577252204907", "15788980 27 17489582381271424621", "17844677 252 18413110580231733025", "21150785 3 17313107470694313322", "21267235 1 18187368770692238491", "21623969 137 17346605178908521254", "21641784 216 14779830387060655254", "21792961 116 17346039970688382148", "220451 1 18113335293085325610", "22224240 67 13039182594557951516", "2297311 6 18410855460893312689", "23035841 295 18407758131709767851", "23081809 10 16588297255117712240", "23198884 109 18186241723359137113", "23516275 137 18266761094060351355", "23522609 53 17460053811049743100", "23536379 177 18410293597023142436", "23559900 14 18059285560606222897", "23569943 247 17242724278669140754", "3004659 81 18409167718907504428", "314173 85 14979963574767347832", "34797466 226 18334581265669766044", "351380 3 17748541550278516687", "4073 2 18187931745893568706", "4325135 7 14562531795492472579", "4340502 62 18343011212930508306", "465052 167 17418376892219138966", "5207 217 15213303036188780624", "5265222 85 18269839872809632374", "59755656 215 18131072593163573335", "999808 66 17968107455973781443" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43121, 10, -2 }, { 2033, 10, -2 }, { 143, 10, -2 }, { 117, 10, -2 }, { 127, 10, -2 }, { 15, 10, -2 }, { -3, 10, -1 }, { 217, 10, -2 }, { 168, 10, -2 }, { -197, 10, -2 }, { 2, 10, -1 }, { 96, 10, -2 }, { 3, 10, -2 }, { 3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 910872, 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 { 2404, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 71, 98, 96, 80, 66, 87, 25, 93, 34, 89, 106, 112, 44, 23, 100, 63, 99, 108, 41, 82, 75, 24, 20, 35, 40, 107, 8, 70, 72, 38, 42, 84, 59, 104, 33, 2, 97, 65, 19, 83, 61, 29, 7, 79, 53, 13, 37, 109, 18, 5, 52, 17, 86, 55, 43, 90, 16, 46, 21, 48, 94, 110, 54, 69, 67, 85, 22, 101, 49, 10, 62, 60, 95, 45, 102, 27, 3, 4, 64, 28, 111, 56, 92, 68, 12, 15, 91, 11, 81, 31, 57, 9, 73, 88, 32, 39, 47, 76, 51, 26, 36, 103, 6, 77, 14, 58, 105, 50, 30, 74, 78 } } } } }, 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 { "25", "1 -0.19", "11 0.3", "12 0.3", "13 0.28", "14 0.28", "15 0.57", "16 0.33", "17 0.41", "18 -0.14", "19 0.19", "2 -0.19", "20 0.19", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.56", "38 0.36", "4 -0.56", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.66", "7 -0.9", "8 0.56" } }, { 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 { 68, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "1 7 donor", "5 3 4 8 13 14 rings", "6 18 19 20 21 22 23 rings", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }