PC-Compounds ::= { { id { id cid 54687822 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 19 }, aid2 { 9, 27, 10, 16, 6, 10, 11, 16, 19, 28, 7, 12, 9, 13, 9, 10, 16, 17, 20, 21, 14, 22, 15, 23, 15, 24, 25, 18, 26, 29, 30, 31, 32, 33 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -16152, 10, -4 }, { -9104, 10, -4 }, { -31696, 10, -4 }, { 9237, 10, -4 }, { -35751, 10, -4 }, { 14442, 10, -4 }, { 57, 10, -2 }, { -13487, 10, -4 }, { -8652, 10, -4 }, { -4309, 10, -4 }, { 18409, 10, -4 }, { 28129, 10, -4 }, { 1086, 10, -3 }, { 33075, 10, -4 }, { 24441, 10, -4 }, { -27886, 10, -4 }, { 26379, 10, -4 }, { 26534, 10, -4 }, { -50169, 10, -4 }, { 24827, 10, -4 }, { 12722, 10, -4 }, { 35393, 10, -4 }, { 4399, 10, -4 }, { 43657, 10, -4 }, { 28233, 10, -4 }, { 32643, 10, -4 }, { -25403, 10, -4 }, { -31406, 10, -4 }, { 32606, 10, -4 }, { 20653, 10, -4 }, { -53904, 10, -4 }, { -53061, 10, -4 }, { -54311, 10, -4 } }, y { { -22447, 10, -4 }, { 23419, 10, -4 }, { 11954, 10, -4 }, { 9232, 10, -4 }, { -3581, 10, -4 }, { -393, 10, -3 }, { -14287, 10, -4 }, { 952, 10, -4 }, { -11462, 10, -4 }, { 12174, 10, -4 }, { 19975, 10, -4 }, { -6787, 10, -4 }, { -27251, 10, -4 }, { -19684, 10, -4 }, { -29922, 10, -4 }, { 3801, 10, -4 }, { 24006, 10, -4 }, { 36405, 10, -4 }, { -2568, 10, -4 }, { 16759, 10, -4 }, { 28511, 10, -4 }, { 669, 10, -4 }, { -35531, 10, -4 }, { -21711, 10, -4 }, { -39984, 10, -4 }, { 16676, 10, -4 }, { -19708, 10, -4 }, { -9887, 10, -4 }, { 38749, 10, -4 }, { 44386, 10, -4 }, { 3316, 10, -4 }, { 2177, 10, -4 }, { -12671, 10, -4 } }, z { { 6519, 10, -4 }, { -4555, 10, -4 }, { 10899, 10, -4 }, { -4512, 10, -4 }, { -6009, 10, -4 }, { -2561, 10, -4 }, { 1089, 10, -4 }, { 942, 10, -4 }, { 2852, 10, -4 }, { -2936, 10, -4 }, { -8285, 10, -4 }, { -4203, 10, -4 }, { 3011, 10, -4 }, { -226, 10, -3 }, { 135, 10, -3 }, { 2589, 10, -4 }, { 3673, 10, -4 }, { 8696, 10, -4 }, { -6299, 10, -4 }, { -16557, 10, -4 }, { -12159, 10, -4 }, { -7256, 10, -4 }, { 5839, 10, -4 }, { -3627, 10, -4 }, { 2863, 10, -4 }, { 8666, 10, -4 }, { 7652, 10, -4 }, { -12687, 10, -4 }, { 17372, 10, -4 }, { 4301, 10, -4 }, { 2115, 10, -4 }, { -15708, 10, -4 }, { -591, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342784E00000001" }, { 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 { 531133, 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 { 35546, 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 { "10411042 1 18122059793287808934", "108231 29 18193559961084529138", "10967382 1 18408609162426201582", "11680986 33 18335708298598726435", "12403259 226 18262514767362689087", "12553582 1 18265342698347821958", "13140716 1 18336270149167088322", "13544592 271 18119806073897393097", "14178342 30 18193003844229215481", "14787075 74 18262245409116708174", "14955137 171 17837523789448418835", "15042514 8 16895680359890756946", "15536298 74 18342176678381442741", "16945 1 18335426724911594902", "193761 8 18264778833719444786", "19591789 44 18048331212775162606", "20510252 161 17761776170237504074", "20645477 70 18334570257399521871", "20671657 1 18412831295529542014", "21029758 11 18266457603407028942", "21452121 103 18410844482345182489", "21524375 3 18057324092308550620", "221490 88 18261962941976529163", "22182313 1 18119545472177053551", "2255824 54 18413110558693125310", "2334 1 18120102937625887078", "23402539 116 18122618353895241822", "23419403 2 14713331923459061339", "23557571 272 17980770337996263534", "23559900 14 18412257346165044634", "2748010 2 18118982509481051302", "3071541 12 18411706495292654120", "3091708 16 9360112246756353874", "350125 39 18120673562838905674", "352729 6 17327184754261628534", "42630746 31 18340198691560111015", "474 4 18340481278580248368", "58807428 26 18265041621604414640", "7364860 26 18412262843965653032", "7471813 234 18058995199716729261", "7832392 63 17981046314834131593", "81228 2 17254570300813414818", "84936 182 18201158857379310680", "9981440 41 18051683644638625360" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36344, 10, -2 }, { 632, 10, -2 }, { 389, 10, -2 }, { 84, 10, -2 }, { 722, 10, -2 }, { 107, 10, -2 }, { -3, 10, -2 }, { 16, 10, -2 }, { 49, 10, -2 }, { -463, 10, -2 }, { -78, 10, -2 }, { 9, 10, -2 }, { 24, 10, -2 }, { 31, 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 { 776459, 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 { 2007, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 8, 6, 9, 10, 3, 4, 2, 5, 7 } } } } }, 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 { "28", "1 -0.53", "10 0.62", "11 0.44", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.62", "17 -0.29", "18 -0.3", "19 0.3", "2 -0.57", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.45", "28 0.37", "29 0.15", "3 -0.57", "30 0.15", "4 -0.48", "5 -0.73", "6 0.12", "7 0.03", "8 0.03", "9 0.05" } }, { 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 { 4, 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 { "7", "1 1 donor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "6 4 6 7 8 9 10 rings", "6 6 7 12 13 14 15 rings" } } }, count { heavy-atom 19, 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 7 } } }