PC-Compounds ::= { { id { id cid 70498848 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 13, 13, 15, 35, 4, 8, 9, 22, 6, 7, 10, 11, 12, 11, 23, 12, 24, 25, 26, 27, 28, 29, 30, 13, 31, 32, 33, 34, 16, 17, 18, 16, 19, 36, 21, 37, 38, 20, 39, 20, 40, 41, 42, 43, 44 }, order { double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, 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, 44 }, conformers { { x { { -3036, 10, -4 }, { -14687, 10, -4 }, { 57612, 10, -4 }, { 44576, 10, -4 }, { 20166, 10, -4 }, { 3533, 10, -3 }, { 41617, 10, -4 }, { 55873, 10, -4 }, { 66217, 10, -4 }, { 7115, 10, -4 }, { 23125, 10, -4 }, { 29413, 10, -4 }, { -3996, 10, -4 }, { -48354, 10, -4 }, { -26757, 10, -4 }, { -36471, 10, -4 }, { -58758, 10, -4 }, { -50523, 10, -4 }, { -28925, 10, -4 }, { -40809, 10, -4 }, { -6873, 10, -3 }, { 63412, 10, -4 }, { 37421, 10, -4 }, { 48702, 10, -4 }, { 50837, 10, -4 }, { 49946, 10, -4 }, { 65619, 10, -4 }, { 61587, 10, -4 }, { 76066, 10, -4 }, { 67739, 10, -4 }, { 824, 10, -3 }, { 4176, 10, -4 }, { 1599, 10, -3 }, { 27222, 10, -4 }, { -13963, 10, -4 }, { -34795, 10, -4 }, { -53998, 10, -4 }, { -64152, 10, -4 }, { -59749, 10, -4 }, { -21898, 10, -4 }, { -42512, 10, -4 }, { -63703, 10, -4 }, { -76186, 10, -4 }, { -73993, 10, -4 } }, y { { 19606, 10, -4 }, { 4257, 10, -4 }, { -6845, 10, -4 }, { -2058, 10, -4 }, { 6898, 10, -4 }, { -11212, 10, -4 }, { 11575, 10, -4 }, { -16072, 10, -4 }, { -13871, 10, -4 }, { 1169, 10, -3 }, { -6734, 10, -4 }, { 16051, 10, -4 }, { 12472, 10, -4 }, { -831, 10, -3 }, { 2314, 10, -4 }, { -6383, 10, -4 }, { -17582, 10, -4 }, { -1539, 10, -4 }, { 9083, 10, -4 }, { 7158, 10, -4 }, { -10498, 10, -4 }, { 1822, 10, -4 }, { -21873, 10, -4 }, { 1884, 10, -3 }, { -25438, 10, -4 }, { -11143, 10, -4 }, { -18621, 10, -4 }, { -23145, 10, -4 }, { -16405, 10, -4 }, { -7356, 10, -4 }, { 21773, 10, -4 }, { 543, 10, -3 }, { -13962, 10, -4 }, { 26696, 10, -4 }, { -1103, 10, -4 }, { -11652, 10, -4 }, { -25803, 10, -4 }, { -22308, 10, -4 }, { -2935, 10, -4 }, { 15967, 10, -4 }, { 12429, 10, -4 }, { -604, 10, -3 }, { -17611, 10, -4 }, { -2505, 10, -4 } }, z { { 5887, 10, -4 }, { -7531, 10, -4 }, { 6453, 10, -4 }, { 102, 10, -3 }, { -9091, 10, -4 }, { -4009, 10, -4 }, { 994, 10, -4 }, { 18666, 10, -4 }, { -4219, 10, -4 }, { -14487, 10, -4 }, { -9062, 10, -4 }, { -406, 10, -3 }, { -4048, 10, -4 }, { 169, 10, -3 }, { -402, 10, -4 }, { -5357, 10, -4 }, { -3624, 10, -4 }, { 13692, 10, -4 }, { 116, 10, -2 }, { 18645, 10, -4 }, { -12757, 10, -4 }, { 9908, 10, -4 }, { -4078, 10, -4 }, { 4883, 10, -4 }, { 16041, 10, -4 }, { 26452, 10, -4 }, { 22968, 10, -4 }, { -7759, 10, -4 }, { -149, 10, -4 }, { -12896, 10, -4 }, { -18691, 10, -4 }, { -23003, 10, -4 }, { -12933, 10, -4 }, { -4006, 10, -4 }, { -16147, 10, -4 }, { -14724, 10, -4 }, { -9115, 10, -4 }, { 468, 10, -3 }, { 19264, 10, -4 }, { 16076, 10, -4 }, { 27989, 10, -4 }, { -21407, 10, -4 }, { -16446, 10, -4 }, { -743, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0433BA2000000002" }, { 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 { 547765, 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 { "10 15 15554443020065717674", "10319926 262 17203059486495430916", "10447042 23 18336261327166962956", "10912923 1 18271821154261224713", "11796584 16 15357697513219317680", "12107183 9 17483136850888712363", "12236239 1 18343304786159970861", "12403259 118 17131840863016948889", "12555020 224 17676489479911708995", "12596602 18 17632860819423636186", "12633257 1 18272653454693397536", "12760667 363 18040716944049085265", "12892183 10 16845300388659678789", "12954195 1 16226317137181629477", "13533116 47 18337110175987639232", "13668630 136 18113336440290265723", "13862211 1 18186799158743731954", "13885169 86 12535048871938370074", "13914758 101 18334853893077208677", "13955234 65 17968949729004381164", "14251764 18 18342459266350684590", "14251764 75 13468968602821844618", "14341114 328 17918280869735325464", "14848160 23 18187080689396430583", "14849402 71 17845931957373589752", "15081414 286 12103852258785899626", "15183329 4 14056993914945488527", "15188451 53 18202560696545410535", "15788980 27 18113058237888503245", "15880784 105 18411985779598758329", "17834072 8 15068619396390754101", "17857418 61 18412545431454976927", "17870717 6 15285359526963451921", "1813 80 18260842491786911452", "18222031 100 17676205780141860908", "18785283 64 15338545176172868403", "19377110 9 17346311635068245180", "193927 3 17822303357338094748", "19784866 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12107785199225595752" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42132, 10, -2 }, { 1792, 10, -2 }, { 176, 10, -2 }, { 148, 10, -2 }, { 235, 10, -2 }, { 7, 10, -2 }, { -48, 10, -2 }, { -1115, 10, -2 }, { -172, 10, -2 }, { -83, 10, -2 }, { -2, 10, -2 }, { 76, 10, -2 }, { -7, 10, -2 }, { -176, 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 { 880767, 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 { 2387, 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 { 2, 21, 4, 22, 26, 38, 36, 34, 3, 46, 7, 20, 32, 40, 11, 12, 43, 16, 33, 18, 31, 14, 9, 15, 6, 37, 19, 27, 1, 39, 24, 45, 23, 17, 5, 42, 35, 13, 8, 28, 29, 10, 41, 30, 25, 44 } } } } }, 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 -0.57", "10 0.2", "11 -0.15", "12 -0.15", "13 0.57", "14 -0.14", "15 0.12", "16 -0.15", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.55", "20 -0.15", "23 0.15", "24 0.15", "3 0.14", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "39 0.15", "4 -0.14", "40 0.15", "41 0.15", "5 -0.14", "6 -0.15", "7 -0.15" } }, { 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 { 6, 10, 0 } }, { 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 1 acceptor", "1 2 donor", "1 21 hydrophobe", "3 3 8 9 hydrophobe", "6 14 15 16 18 19 20 rings", "6 4 5 6 7 11 12 rings" } } }, count { heavy-atom 21, 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 3 } } }