PC-Compounds ::= { { id { id cid 10203018 }, 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 }, element { f, f, f, f, o, n, n, n, n, n, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 24, 24, 24, 31, 30, 48, 7, 12, 16, 13, 14, 25, 23, 25, 42, 25, 27, 12, 13, 14, 15, 17, 20, 19, 32, 18, 33, 21, 22, 19, 24, 34, 27, 35, 28, 38, 29, 39, 26, 36, 37, 30, 40, 41, 43, 31, 44, 31, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, 45, 46, 47, 48 }, conformers { { x { { -58624, 10, -4 }, { -60447, 10, -4 }, { -65579, 10, -4 }, { 36614, 10, -4 }, { 53171, 10, -4 }, { -23504, 10, -4 }, { -16006, 10, -4 }, { 15094, 10, -4 }, { 33748, 10, -4 }, { 27323, 10, -4 }, { -3689, 10, -4 }, { -16159, 10, -4 }, { -4202, 10, -4 }, { 6878, 10, -4 }, { -22526, 10, -4 }, { -36762, 10, -4 }, { 6372, 10, -4 }, { -42838, 10, -4 }, { -35279, 10, -4 }, { 8232, 10, -4 }, { 7584, 10, -4 }, { 15304, 10, -4 }, { 32483, 10, -4 }, { -56951, 10, -4 }, { 24955, 10, -4 }, { 43436, 10, -4 }, { 18734, 10, -4 }, { 17815, 10, -4 }, { 25534, 10, -4 }, { 42499, 10, -4 }, { 2679, 10, -3 }, { -17105, 10, -4 }, { -41693, 10, -4 }, { -40037, 10, -4 }, { 1577, 10, -4 }, { 22699, 10, -4 }, { 33132, 10, -4 }, { 671, 10, -4 }, { 14463, 10, -4 }, { 43061, 10, -4 }, { 53312, 10, -4 }, { 4116, 10, -3 }, { 20594, 10, -4 }, { 18799, 10, -4 }, { 32525, 10, -4 }, { 4334, 10, -3 }, { 33025, 10, -4 }, { 52333, 10, -4 } }, y { { 1272, 10, -3 }, { 2218, 10, -3 }, { 1134, 10, -4 }, { -52591, 10, -4 }, { 51299, 10, -4 }, { -6821, 10, -4 }, { -17411, 10, -4 }, { 9996, 10, -4 }, { 24152, 10, -4 }, { 12287, 10, -4 }, { -4168, 10, -4 }, { 1432, 10, -4 }, { -15687, 10, -4 }, { 1312, 10, -4 }, { 13014, 10, -4 }, { -3957, 10, -4 }, { -25249, 10, -4 }, { 6993, 10, -4 }, { 15698, 10, -4 }, { -2327, 10, -4 }, { -36241, 10, -4 }, { -23427, 10, -4 }, { 28019, 10, -4 }, { 10772, 10, -4 }, { 15028, 10, -4 }, { 37869, 10, -4 }, { 3535, 10, -4 }, { -4549, 10, -3 }, { -32677, 10, -4 }, { 42315, 10, -4 }, { -43709, 10, -4 }, { 19636, 10, -4 }, { -1091, 10, -3 }, { 24564, 10, -4 }, { -9318, 10, -4 }, { 32676, 10, -4 }, { 19189, 10, -4 }, { -37765, 10, -4 }, { -14873, 10, -4 }, { 46706, 10, -4 }, { 33413, 10, -4 }, { 27953, 10, -4 }, { 1285, 10, -4 }, { -54079, 10, -4 }, { -31291, 10, -4 }, { 33744, 10, -4 }, { 47455, 10, -4 }, { 53967, 10, -4 } }, z { { -18947, 10, -4 }, { 609, 10, -4 }, { -1842, 10, -4 }, { -10479, 10, -4 }, { -25887, 10, -4 }, { -4017, 10, -4 }, { -8121, 10, -4 }, { 7571, 10, -4 }, { 9014, 10, -4 }, { 28209, 10, -4 }, { 5832, 10, -4 }, { 4544, 10, -4 }, { -2158, 10, -4 }, { 13829, 10, -4 }, { 9781, 10, -4 }, { -7469, 10, -4 }, { -4313, 10, -4 }, { -2538, 10, -4 }, { 6413, 10, -4 }, { 27075, 10, -4 }, { 4138, 10, -4 }, { -14833, 10, -4 }, { -469, 10, -3 }, { -5696, 10, -4 }, { 15238, 10, -4 }, { -8604, 10, -4 }, { 33839, 10, -4 }, { 2052, 10, -4 }, { -16919, 10, -4 }, { -23153, 10, -4 }, { -8476, 10, -4 }, { 16448, 10, -4 }, { -14164, 10, -4 }, { 10465, 10, -4 }, { 31988, 10, -4 }, { -639, 10, -3 }, { -11164, 10, -4 }, { 12391, 10, -4 }, { -21492, 10, -4 }, { -2099, 10, -4 }, { -682, 10, -3 }, { 14787, 10, -4 }, { 44286, 10, -4 }, { 8626, 10, -4 }, { -25112, 10, -4 }, { -29908, 10, -4 }, { -25054, 10, -4 }, { -352, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "009BAF8A00000001" }, { 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 { 761245, 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 { 50856, 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 { "10305334 12 14494168719163142172", "10721379 63 18199483090173624268", "11045515 52 17620482302912362418", "11049842 53 18341319102915494280", "11411753 29 18117285762273468317", "11578080 2 18196960905564202787", "12660671 118 17968084284308792232", "13257819 37 18051418658004349367", "133893 2 18129673993146002499", "14114211 68 18342184405444625681", "14918310 93 18123727805005671850", "15163728 17 18337678632094363597", "15297060 5 18199190761651695641", "15439362 3 18410859845664720412", "15775530 1 18338250318449530979", "15878777 1 9415722740465485608", "17899979 19 18339929204602410654", "1813 80 17414709869984394711", "19309040 13 17243310589319098924", "20642791 178 18339634642380463762", "20642791 239 18196397847946558662", "20771845 171 18410282615414232957", "21756936 100 17316764588488144704", "23366157 5 18340198588360044419", "23559900 14 18199175197449369611", "24771750 20 18340215166838861982", "27425 322 17677328454459400016", "350125 39 17772461305935458337", "38570 142 17604151557685545148", "4394409 98 18337407010848458980", "44802255 64 17905069276008979948", "484985 159 16549794776897417070", "5081480 168 18053932962108964933", "57527306 92 15519170588278656452", "58260988 587 18337126621781035859", "6898599 12 17687755247733198948", "9841814 1 18054491522922905315" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5781, 10, -1 }, { 1083, 10, -2 }, { 687, 10, -2 }, { 25, 10, -1 }, { 1586, 10, -2 }, { 417, 10, -2 }, { 145, 10, -2 }, { -1386, 10, -2 }, { -657, 10, -2 }, { -1438, 10, -2 }, { -53, 10, -1 }, { -326, 10, -2 }, { -173, 10, -2 }, { -158, 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 { 1271936, 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 { 3124, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 23, 6, 25, 24, 12, 22, 8, 16, 4, 7, 15, 18, 13, 27, 9, 19, 20, 3, 26, 14, 5, 28, 11, 10, 2, 17 } } } } }, 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 { "41", "1 -0.34", "10 -0.62", "11 -0.05", "12 -0.2", "13 0.23", "14 0.36", "15 -0.11", "16 -0.18", "17 0.05", "18 -0.14", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.37", "24 1.16", "25 0.72", "27 0.16", "28 -0.15", "29 -0.15", "3 -0.34", "30 0.28", "31 0.19", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "38 0.15", "39 0.15", "4 -0.19", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "48 0.4", "5 -0.68", "6 0.6", "7 -0.71", "8 -0.62", "9 -0.87" } }, { 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 { 7, 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 5 acceptor", "1 5 donor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "4 8 9 10 25 cation", "5 6 7 11 12 13 rings", "6 17 21 22 28 29 31 rings", "6 6 12 15 16 18 19 rings", "6 8 10 14 20 25 27 rings" } } }, count { heavy-atom 31, 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 } } }