PC-Compounds ::= { { id { id cid 60189554 }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { o, o, o, o, n, n, n, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 15, 50, 17, 22, 23, 21, 8, 9, 14, 12, 13, 21, 17, 26, 44, 10, 12, 28, 11, 13, 29, 11, 15, 30, 17, 31, 32, 33, 18, 16, 34, 35, 36, 37, 19, 20, 38, 24, 39, 22, 40, 41, 23, 42, 43, 25, 45, 46, 47, 48, 25, 49, 51, 27, 52, 53, 54, 55, 56 }, order { single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 12, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 13, bottom 11, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 15, bottom 11, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 17, bottom 10, below 31, parity counterclockwise, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 5694, 10, -4 }, { 32874, 10, -4 }, { -58265, 10, -4 }, { 21063, 10, -4 }, { -9657, 10, -4 }, { 11022, 10, -4 }, { 22466, 10, -4 }, { -1323, 10, -4 }, { 318, 10, -4 }, { 9142, 10, -4 }, { 9018, 10, -4 }, { 5553, 10, -4 }, { 8075, 10, -4 }, { -20376, 10, -4 }, { 5321, 10, -4 }, { -30918, 10, -4 }, { 22771, 10, -4 }, { 12042, 10, -4 }, { -36875, 10, -4 }, { -42101, 10, -4 }, { 18309, 10, -4 }, { -48253, 10, -4 }, { -53185, 10, -4 }, { 19618, 10, -4 }, { 2281, 10, -3 }, { 34386, 10, -4 }, { 4047, 10, -3 }, { -7084, 10, -4 }, { -4251, 10, -4 }, { 18848, 10, -4 }, { 4054, 10, -4 }, { -164, 10, -3 }, { 13641, 10, -4 }, { -25266, 10, -4 }, { -1679, 10, -3 }, { 1245, 10, -3 }, { -4747, 10, -4 }, { -26266, 10, -4 }, { 9831, 10, -4 }, { -40791, 10, -4 }, { -29291, 10, -4 }, { -38136, 10, -4 }, { -46328, 10, -4 }, { 13519, 10, -4 }, { -44602, 10, -4 }, { -52976, 10, -4 }, { -6148, 10, -3 }, { -4965, 10, -3 }, { 22761, 10, -4 }, { 3298, 10, -4 }, { 28544, 10, -4 }, { 31568, 10, -4 }, { 41611, 10, -4 }, { 43441, 10, -4 }, { 33304, 10, -4 }, { 49341, 10, -4 } }, y { { -22629, 10, -4 }, { -14323, 10, -4 }, { -5551, 10, -4 }, { 35985, 10, -4 }, { -2605, 10, -4 }, { 1723, 10, -3 }, { -16689, 10, -4 }, { -1067, 10, -4 }, { -2917, 10, -4 }, { -12276, 10, -4 }, { -14461, 10, -4 }, { 12696, 10, -4 }, { 1009, 10, -3 }, { 7052, 10, -4 }, { -25141, 10, -4 }, { 1972, 10, -4 }, { -15194, 10, -4 }, { 14726, 10, -4 }, { -11347, 10, -4 }, { 12277, 10, -4 }, { 29215, 10, -4 }, { -1569, 10, -3 }, { 661, 10, -3 }, { 26899, 10, -4 }, { 3391, 10, -3 }, { -17428, 10, -4 }, { -31343, 10, -4 }, { -2558, 10, -4 }, { -5827, 10, -4 }, { -8957, 10, -4 }, { -24004, 10, -4 }, { 2036, 10, -3 }, { 12827, 10, -4 }, { 8619, 10, -4 }, { 16914, 10, -4 }, { -3313, 10, -3 }, { -28515, 10, -4 }, { 371, 10, -4 }, { 9435, 10, -4 }, { -10169, 10, -4 }, { -19248, 10, -4 }, { 21474, 10, -4 }, { 14889, 10, -4 }, { -17563, 10, -4 }, { -18012, 10, -4 }, { -24734, 10, -4 }, { 13729, 10, -4 }, { 4819, 10, -4 }, { 30208, 10, -4 }, { -30919, 10, -4 }, { 43085, 10, -4 }, { -14796, 10, -4 }, { -10049, 10, -4 }, { -34075, 10, -4 }, { -38846, 10, -4 }, { -31814, 10, -4 } }, z { { 3838, 10, -3 }, { 2834, 10, -4 }, { -9406, 10, -4 }, { 16421, 10, -4 }, { 7282, 10, -4 }, { 6742, 10, -4 }, { -17855, 10, -4 }, { 19272, 10, -4 }, { -3538, 10, -4 }, { 1713, 10, -3 }, { 1839, 10, -4 }, { 19609, 10, -4 }, { -49, 10, -2 }, { 5634, 10, -4 }, { 24464, 10, -4 }, { -4162, 10, -4 }, { -4096, 10, -4 }, { -16865, 10, -4 }, { 542, 10, -4 }, { -6089, 10, -4 }, { 6523, 10, -4 }, { -8617, 10, -4 }, { -1488, 10, -3 }, { -17812, 10, -4 }, { -6891, 10, -4 }, { -25993, 10, -4 }, { -25566, 10, -4 }, { 28468, 10, -4 }, { -13067, 10, -4 }, { 21002, 10, -4 }, { -497, 10, -4 }, { 22785, 10, -4 }, { 27022, 10, -4 }, { 15346, 10, -4 }, { 246, 10, -3 }, { 22177, 10, -4 }, { 21778, 10, -4 }, { -13983, 10, -4 }, { -26069, 10, -4 }, { 10728, 10, -4 }, { 803, 10, -4 }, { -10532, 10, -4 }, { 3697, 10, -4 }, { -22581, 10, -4 }, { -18691, 10, -4 }, { -4651, 10, -4 }, { -15454, 10, -4 }, { -25102, 10, -4 }, { -27647, 10, -4 }, { 4286, 10, -3 }, { -747, 10, -3 }, { -36234, 10, -4 }, { -22353, 10, -4 }, { -15388, 10, -4 }, { -29072, 10, -4 }, { -31955, 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 "03966B7200000001" }, { 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 { 617275, 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 { 50752, 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 { "10764073 3 14858570842372667549", "10930396 42 17751892875560117688", "11578080 2 17031120207390697532", "12293681 160 17751664064839023166", "13009979 54 17202499813702114555", "13149001 5 18116177578194014170", "13544653 18 16916504731525642863", "15775530 1 17755050770852945122", "16945 1 17823439109752111146", "17909252 39 18130516313388996173", "1813 80 18129382609642894414", "20388580 30 18131638854657917351", "20567600 347 18123460846152867753", "20600515 1 17984120579272878323", "21304303 282 16765600351585893556", "21344244 246 18200886179196625404", "22149856 69 17749117729981372019", "22182313 1 17606987219215126531", "22393880 68 18260261963202098031", "2255824 54 18113606881543199595", "23419403 2 17686951392805038834", "23559900 14 18201429252120580167", "238 59 18125177153707465268", "239999 70 18338505430974500139", "3493558 16 13778597927212211735", "376196 1 18049147067119040321", "4280585 95 18269837506446325766", "4409770 3 16239795809413012737", "44802255 64 17327764180348733236", "46194498 28 18411699907160969455", "474 4 17677038170579014341", "497634 4 16484176683134928070", "57527295 17 18055384459091589500", "59755656 215 18337664325547828948", "70251023 43 18341339907636985123" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51723, 10, -2 }, { 806, 10, -2 }, { 388, 10, -2 }, { 287, 10, -2 }, { 1402, 10, -2 }, { 203, 10, -2 }, { -137, 10, -2 }, { -297, 10, -2 }, { 71, 10, -1 }, { -508, 10, -2 }, { -1, 10, -2 }, { -23, 10, -1 }, { -197, 10, -2 }, { 156, 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 { 109821, 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 { 2856, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 12, 9, 13, 10, 5, 11, 4, 6, 3, 7, 2 } } } } }, 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 -0.68", "11 0.06", "12 0.3", "13 -0.03", "14 0.27", "15 0.28", "17 0.57", "18 -0.15", "2 -0.57", "21 0.62", "22 0.28", "23 0.28", "24 -0.15", "25 -0.14", "26 0.3", "3 -0.56", "39 0.15", "4 -0.57", "44 0.37", "49 0.15", "5 -0.81", "50 0.4", "51 0.15", "6 -0.47", "7 -0.73", "8 0.27", "9 0.41" } }, { 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 { 8, 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "6 3 16 19 20 22 23 rings", "6 6 13 18 21 24 25 rings", "8 5 6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }