PC-Compounds ::= { { id { id cid 69309617 }, 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 }, element { cl, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 18, 6, 7, 11, 12, 33, 34, 13, 14, 35, 13, 15, 8, 20, 21, 9, 22, 23, 10, 24, 25, 10, 26, 27, 28, 29, 12, 30, 31, 13, 32, 15, 16, 17, 18, 36, 19, 37, 19, 38 }, order { 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, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 3, top 11, bottom 13, below 32, parity any, 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 }, conformers { { x { { 53508, 10, -4 }, { -25782, 10, -4 }, { -10652, 10, -4 }, { 8173, 10, -4 }, { 7876, 10, -4 }, { -32598, 10, -4 }, { -33468, 10, -4 }, { -34665, 10, -4 }, { -35562, 10, -4 }, { -42261, 10, -4 }, { -2346, 10, -3 }, { -11726, 10, -4 }, { 149, 10, -3 }, { 19633, 10, -4 }, { 19218, 10, -4 }, { 3001, 10, -3 }, { 29694, 10, -4 }, { 40354, 10, -4 }, { 40218, 10, -4 }, { -42315, 10, -4 }, { -26699, 10, -4 }, { -28057, 10, -4 }, { -43198, 10, -4 }, { -24921, 10, -4 }, { -40162, 10, -4 }, { -41688, 10, -4 }, { -2588, 10, -3 }, { -52593, 10, -4 }, { -42718, 10, -4 }, { -20901, 10, -4 }, { -32607, 10, -4 }, { -14097, 10, -4 }, { -19518, 10, -4 }, { -377, 10, -3 }, { 5217, 10, -4 }, { 29976, 10, -4 }, { 29679, 10, -4 }, { 48336, 10, -4 } }, y { { -2004, 10, -3 }, { 616, 10, -4 }, { 34244, 10, -4 }, { 5476, 10, -4 }, { 13216, 10, -4 }, { -2503, 10, -4 }, { -4282, 10, -4 }, { -17574, 10, -4 }, { -19413, 10, -4 }, { -23406, 10, -4 }, { 15013, 10, -4 }, { 19632, 10, -4 }, { 12879, 10, -4 }, { 717, 10, -4 }, { 5686, 10, -4 }, { -7263, 10, -4 }, { 2611, 10, -4 }, { -10225, 10, -4 }, { -5385, 10, -4 }, { 2583, 10, -4 }, { 823, 10, -4 }, { -2123, 10, -4 }, { 768, 10, -4 }, { -22543, 10, -4 }, { -19609, 10, -4 }, { -2275, 10, -3 }, { -2451, 10, -3 }, { -19723, 10, -4 }, { -3432, 10, -3 }, { 17484, 10, -4 }, { 2064, 10, -3 }, { 17599, 10, -4 }, { 38531, 10, -4 }, { 37631, 10, -4 }, { 3778, 10, -4 }, { -10949, 10, -4 }, { 6323, 10, -4 }, { -7775, 10, -4 } }, z { { 7194, 10, -4 }, { -1958, 10, -4 }, { 474, 10, -3 }, { 11859, 10, -4 }, { -8973, 10, -4 }, { 10683, 10, -4 }, { -13487, 10, -4 }, { 12264, 10, -4 }, { -12697, 10, -4 }, { 402, 10, -4 }, { -3101, 10, -4 }, { 5763, 10, -4 }, { 2507, 10, -4 }, { 6023, 10, -4 }, { -6974, 10, -4 }, { 10851, 10, -4 }, { -15819, 10, -4 }, { 1913, 10, -4 }, { -11189, 10, -4 }, { 1125, 10, -3 }, { 19282, 10, -4 }, { -2278, 10, -3 }, { -14118, 10, -4 }, { 13167, 10, -4 }, { 21524, 10, -4 }, { -21149, 10, -4 }, { -13552, 10, -4 }, { 501, 10, -4 }, { 1222, 10, -4 }, { -13507, 10, -4 }, { -773, 10, -4 }, { 1627, 10, -3 }, { 7376, 10, -4 }, { 11458, 10, -4 }, { 21382, 10, -4 }, { 21054, 10, -4 }, { -26018, 10, -4 }, { -18027, 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 "042194B100000001" }, { 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 { 175295, 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 { 40706, 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 { "11046707 91 18341892987111956015", "11370993 144 16056331513555022014", "11543360 7 16443345424629297055", "11578080 2 18187907504560859804", "12363563 72 18341893038946969327", "12553582 1 18411989091319210547", "12596599 1 17702955858495039447", "12596602 18 12967121718548026015", "12633257 1 16271922774261212679", "12707595 3 18338515373649379325", "12714826 92 18130516240374896401", "12892183 10 14045748135786477519", "13533116 47 17766001980445344771", "13544653 18 18412258471404258576", "13583140 156 17630025089315989448", "13994607 96 10809347732844894331", "14123260 362 8214145148789634767", "14576447 43 18186810205446914694", "14739800 52 8645618723572969806", "14848178 5 18261662697855559090", "14957384 54 10519707748120647782", "15188451 53 16845001429546827103", "15209294 21 11527935743384610234", "15239191 94 18341336685957981895", "15342168 16 8862402932867231819", "16752209 62 18334845100688225547", "17349148 13 17531247236661656400", "17834072 32 9223234052599297435", "1813 80 18200605803336143285", "18186145 218 15357702976560018976", "18915474 69 18186804690387192134", "18927931 339 18271244924379544742", "193927 3 18410018736264763438", "200 152 17749111041788922016", "20291156 8 18410015476500175589", "20361792 2 18270682090511526973", "20621476 91 17987497334538853474", "20645477 70 17980750860387595831", "21452121 199 18339639056942231704", "21634736 98 18188779464778390068", "21713013 43 17095522967554420475", "21731516 1 18341334504325546581", "22646028 28 18410856589889436887", "23402539 116 17459191777333165826", "235170 7 15864068814510367811", "23557571 272 17986949648989009360", "23559900 14 18339065022142378408", "23598288 3 18116451257931845593", "27216 239 10807935994432635543", "4028521 119 12685087103330120175", "463206 1 18336823208012098987", "474 4 8790348611435790079", "559249 180 18117554029233479573", "59027123 10 16805324362124276318", "602551 16 18131632266595056774", "633830 44 15792309081060309436", "76465 3 18412259553762462322", "7970288 3 18338516442928574307" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37296, 10, -2 }, { 982, 10, -2 }, { 266, 10, -2 }, { 142, 10, -2 }, { 437, 10, -2 }, { 91, 10, -2 }, { -24, 10, -2 }, { -861, 10, -2 }, { -27, 10, -2 }, { -202, 10, -2 }, { 45, 10, -2 }, { -2, 10, -2 }, { -26, 10, -2 }, { -83, 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 { 782771, 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 { 2128, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 19, 78, 76, 97, 39, 91, 90, 48, 64, 69, 41, 55, 99, 40, 65, 100, 49, 79, 43, 72, 70, 68, 96, 38, 95, 60, 11, 50, 33, 84, 94, 98, 59, 26, 88, 61, 86, 25, 58, 82, 4, 13, 51, 54, 89, 31, 83, 80, 52, 62, 35, 81, 57, 28, 56, 85, 6, 77, 45, 20, 47, 30, 53, 22, 24, 2, 87, 92, 37, 9, 71, 23, 7, 73, 3, 75, 27, 42, 44, 66, 74, 93, 17, 15, 18, 5, 14, 34, 67, 21, 10, 46, 36, 12, 16, 32, 8, 63, 29 } } } } }, 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 { "22", "1 -0.18", "11 0.27", "12 0.45", "13 0.01", "14 -0.15", "15 0.23", "16 -0.15", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.81", "3 -0.99", "33 0.36", "34 0.36", "35 0.27", "36 0.15", "37 0.15", "38 0.15", "4 0.03", "5 -0.57", "6 0.27", "7 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 { 42, 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 2 cation", "1 3 cation", "1 3 donor", "1 4 donor", "3 4 5 13 cation", "5 4 5 13 14 15 rings", "6 14 15 16 17 18 19 rings", "6 2 6 7 8 9 10 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }