PC-Compounds ::= { { id { id cid 71117635 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 7, 4, 6, 8, 5, 7, 11, 5, 20, 21, 22, 23, 7, 9, 10, 24, 10, 25, 12, 26, 27, 28, 13, 14, 15, 16, 17, 29, 18, 30, 19, 31, 19, 32, 33 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, triple, single, double, single, single, single, double, single, 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 }, conformers { { x { { -3896, 10, -3 }, { -23413, 10, -4 }, { -48778, 10, -4 }, { -3484, 10, -3 }, { -46865, 10, -4 }, { -24909, 10, -4 }, { -37833, 10, -4 }, { -10246, 10, -4 }, { -12157, 10, -4 }, { -2946, 10, -4 }, { -62358, 10, -4 }, { 11263, 10, -4 }, { 23257, 10, -4 }, { 37538, 10, -4 }, { 45101, 10, -4 }, { 43901, 10, -4 }, { 59028, 10, -4 }, { 57827, 10, -4 }, { 65391, 10, -4 }, { -32276, 10, -4 }, { -36753, 10, -4 }, { -45542, 10, -4 }, { -55906, 10, -4 }, { -7161, 10, -4 }, { -9787, 10, -4 }, { -65988, 10, -4 }, { -62755, 10, -4 }, { -68701, 10, -4 }, { 40287, 10, -4 }, { 38144, 10, -4 }, { 64918, 10, -4 }, { 62784, 10, -4 }, { 76234, 10, -4 } }, y { { 21656, 10, -4 }, { -10164, 10, -4 }, { 1539, 10, -4 }, { -19042, 10, -4 }, { -11682, 10, -4 }, { 338, 10, -3 }, { 9873, 10, -4 }, { -13588, 10, -4 }, { 8693, 10, -4 }, { -1985, 10, -4 }, { 6735, 10, -4 }, { -1193, 10, -4 }, { -523, 10, -4 }, { 273, 10, -4 }, { -8897, 10, -4 }, { 10219, 10, -4 }, { -812, 10, -3 }, { 10998, 10, -4 }, { 1828, 10, -4 }, { -27778, 10, -4 }, { -22245, 10, -4 }, { -10016, 10, -4 }, { -17691, 10, -4 }, { -23869, 10, -4 }, { 19158, 10, -4 }, { 7848, 10, -4 }, { 16447, 10, -4 }, { -333, 10, -4 }, { -16709, 10, -4 }, { 1744, 10, -3 }, { -1526, 10, -3 }, { 18743, 10, -4 }, { 2434, 10, -4 } }, z { { 5704, 10, -4 }, { -477, 10, -4 }, { -643, 10, -4 }, { -992, 10, -4 }, { -676, 10, -3 }, { 1271, 10, -4 }, { 2363, 10, -4 }, { -1191, 10, -4 }, { 1872, 10, -4 }, { 244, 10, -4 }, { -225, 10, -4 }, { 127, 10, -4 }, { 26, 10, -4 }, { -95, 10, -4 }, { 7204, 10, -4 }, { -7519, 10, -4 }, { 708, 10, -3 }, { -7644, 10, -4 }, { -344, 10, -4 }, { -7064, 10, -4 }, { 9312, 10, -4 }, { -17519, 10, -4 }, { -5299, 10, -4 }, { -257, 10, -3 }, { 3269, 10, -4 }, { -10482, 10, -4 }, { 4772, 10, -4 }, { 5196, 10, -4 }, { 13039, 10, -4 }, { -13261, 10, -4 }, { 12762, 10, -4 }, { -13424, 10, -4 }, { -442, 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 "043D2B4300000001" }, { 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 { 274233, 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 { 25473, 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 17981041135995804831", "10595046 47 18335983151205118102", "10912923 1 18259982682742405954", "11315181 36 18411702109951755472", "11524674 6 16056598789813159735", "12091667 2 18413390955496004906", "12107183 9 17687460170551863498", "12236239 1 18186238441640288130", "12390115 104 17845104969783676489", "12596602 18 17603589650875686769", "13167372 99 18260547780100808524", "13167823 11 18335417985117553178", "13288520 33 18272087236665684887", "13533116 47 16950554447017941242", "1420 363 15626226831566238982", "14251764 18 18410576206303865843", "14528608 73 18335986462846547108", "15183329 4 18411703175483413868", "17834072 33 18335700568111014326", "17844677 252 18060139877268102104", "18927931 339 18273216434828037671", "19489759 90 18131069333472994131", "20281389 69 18260265239740132348", "21033648 29 15841259364261168594", "21267235 1 18341332310198833495", "220451 1 17967816054931925714", "22061861 79 16271935891571051860", "23081809 10 18334294288449493798", "23402539 116 18341889705762197439", "23536379 177 18334293163046665114", "23559900 14 18200867486887490865", "29717793 49 18412830183998227934", "300161 21 18333446560726323970", "3004659 81 18409168788824093402", "335352 9 18342172281231899557", "34797466 226 17560810974002737900", "3545911 37 18343303651903463274", "4073 2 17822579408261994402", "4214541 1 18411136939542433464", "42788 4 18408603665073654510", "5104073 3 18334294297129060984", "542803 24 18334012800614189998", "59755656 215 18059863822983354278", "59755656 520 17167861980555117227", "6327066 14 18046058260564913573", "67856867 119 18264209282607115636", "7495541 125 18201997776735953248" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37518, 10, -2 }, { 1707, 10, -2 }, { 154, 10, -2 }, { 77, 10, -2 }, { 101, 10, -1 }, { 1, 10, -2 }, { 2, 10, -2 }, { -207, 10, -2 }, { 42, 10, -2 }, { -139, 10, -2 }, { -3, 10, -2 }, { 39, 10, -2 }, { -2, 10, -2 }, { -134, 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 { 81558, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2052, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1 } } } } }, 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 { "26", "1 -0.57", "10 0.02", "11 0.3", "12 -0.02", "13 -0.07", "14 0.07", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.05", "24 0.15", "25 0.15", "29 0.15", "3 -0.66", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 0.26", "5 0.3", "6 -0.24", "7 0.71", "8 -0.3", "9 -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, -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 { "5", "1 1 acceptor", "1 2 cation", "5 2 6 8 9 10 rings", "6 14 15 16 17 18 19 rings", "6 2 3 4 5 6 7 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 1 } } }