PC-Compounds ::= { { id { id cid 60580344 }, 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 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 21, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 20, 24, 7, 8, 11, 9, 10, 12, 16, 20, 46, 19, 24, 48, 9, 29, 30, 10, 31, 32, 33, 34, 35, 36, 13, 37, 38, 39, 40, 41, 14, 15, 16, 42, 17, 43, 18, 18, 44, 45, 20, 23, 22, 23, 25, 24, 26, 47, 27, 49, 28, 50, 28, 51, 52 }, order { double, double, single, single, single, single, single, single, 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, double, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, 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, 49, 50, 51, 52 }, conformers { { x { { -5492, 10, -4 }, { -48724, 10, -4 }, { 49117, 10, -4 }, { 64372, 10, -4 }, { -6186, 10, -4 }, { -30896, 10, -4 }, { 61707, 10, -4 }, { 42512, 10, -4 }, { 70976, 10, -4 }, { 51778, 10, -4 }, { 4028, 10, -3 }, { 73211, 10, -4 }, { 29781, 10, -4 }, { 16664, 10, -4 }, { 33173, 10, -4 }, { 6936, 10, -4 }, { 23448, 10, -4 }, { 10329, 10, -4 }, { -25801, 10, -4 }, { -11373, 10, -4 }, { -47678, 10, -4 }, { -53127, 10, -4 }, { -33389, 10, -4 }, { -44247, 10, -4 }, { -56029, 10, -4 }, { -66748, 10, -4 }, { -69629, 10, -4 }, { -74966, 10, -4 }, { 5981, 10, -3 }, { 66897, 10, -4 }, { 33503, 10, -4 }, { 39418, 10, -4 }, { 80019, 10, -4 }, { 74091, 10, -4 }, { 53656, 10, -4 }, { 46627, 10, -4 }, { 46036, 10, -4 }, { 35727, 10, -4 }, { 68411, 10, -4 }, { 82403, 10, -4 }, { 75965, 10, -4 }, { 14643, 10, -4 }, { 43359, 10, -4 }, { 2609, 10, -3 }, { 2856, 10, -4 }, { -1264, 10, -3 }, { -29448, 10, -4 }, { -2455, 10, -3 }, { -52075, 10, -4 }, { -71108, 10, -4 }, { -76077, 10, -4 }, { -85555, 10, -4 } }, y { { -852, 10, -3 }, { 11874, 10, -4 }, { -556, 10, -4 }, { -22416, 10, -4 }, { 13116, 10, -4 }, { 6226, 10, -4 }, { -4982, 10, -4 }, { -11763, 10, -4 }, { -11219, 10, -4 }, { -1799, 10, -3 }, { 5372, 10, -4 }, { -28326, 10, -4 }, { 14151, 10, -4 }, { 9564, 10, -4 }, { 26872, 10, -4 }, { 17697, 10, -4 }, { 35006, 10, -4 }, { 30419, 10, -4 }, { -503, 10, -4 }, { 779, 10, -4 }, { -9349, 10, -4 }, { -2549, 10, -4 }, { -8143, 10, -4 }, { 5821, 10, -4 }, { -17216, 10, -4 }, { -3609, 10, -4 }, { -18269, 10, -4 }, { -11487, 10, -4 }, { -12218, 10, -4 }, { 3588, 10, -4 }, { -8369, 10, -4 }, { -1947, 10, -3 }, { -14788, 10, -4 }, { -3533, 10, -4 }, { -10735, 10, -4 }, { -2657, 10, -3 }, { 11799, 10, -4 }, { -2262, 10, -4 }, { -36957, 10, -4 }, { -32021, 10, -4 }, { -21174, 10, -4 }, { -375, 10, -4 }, { 3056, 10, -3 }, { 44909, 10, -4 }, { 36867, 10, -4 }, { 19877, 10, -4 }, { -13452, 10, -4 }, { 11571, 10, -4 }, { -22586, 10, -4 }, { 1587, 10, -4 }, { -2439, 10, -3 }, { -12345, 10, -4 } }, z { { 9358, 10, -4 }, { -23228, 10, -4 }, { 4454, 10, -4 }, { -674, 10, -3 }, { -38, 10, -4 }, { -9767, 10, -4 }, { 10573, 10, -4 }, { -2349, 10, -4 }, { 82, 10, -4 }, { -1285, 10, -3 }, { 14471, 10, -4 }, { -16769, 10, -4 }, { 8195, 10, -4 }, { 6987, 10, -4 }, { 3586, 10, -4 }, { 1172, 10, -4 }, { -2231, 10, -4 }, { -3436, 10, -4 }, { 1045, 10, -4 }, { 3973, 10, -4 }, { 5997, 10, -4 }, { -5024, 10, -4 }, { 8986, 10, -4 }, { -13539, 10, -4 }, { 13999, 10, -4 }, { -7994, 10, -4 }, { 11023, 10, -4 }, { 65, 10, -4 }, { 18617, 10, -4 }, { 15037, 10, -4 }, { -7578, 10, -4 }, { 4843, 10, -4 }, { 5159, 10, -4 }, { -7123, 10, -4 }, { -20883, 10, -4 }, { -1734, 10, -3 }, { 21284, 10, -4 }, { 20928, 10, -4 }, { -21513, 10, -4 }, { -1209, 10, -3 }, { -24605, 10, -4 }, { 10734, 10, -4 }, { 4469, 10, -4 }, { -5821, 10, -4 }, { -7991, 10, -4 }, { -4043, 10, -4 }, { 17583, 10, -4 }, { -15612, 10, -4 }, { 22588, 10, -4 }, { -16479, 10, -4 }, { 17265, 10, -4 }, { -2199, 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 "039C61F800000001" }, { 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 { 80284, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50779, 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 { "10669705 162 18199182897528925796", "10670039 82 16370718206432694317", "11181472 205 12469730108169942431", "11505856 67 15753705635890017160", "117089 54 18127419952103830206", "12166972 35 18273215326241282865", "13533116 47 18131069380818244920", "13668630 136 18410855473372156411", "13673619 4 18186521007507303565", "13685833 64 18413108368370489762", "13782708 43 18188207714864565539", "14202776 33 15213571248934340063", "14675020 138 14836135363611051581", "14904525 67 11098393929619172799", "15183329 4 16298390141013790158", "15419008 47 18187080646294238645", "15510800 12 18341894048707837066", "17844677 252 17967528008724057761", "18927931 339 17385719236774998467", "2026 5 18412543185040486079", "20465049 17 18113896078660242266", "21033650 10 16877941586375619541", "21130935 74 18199471142165652043", "21150785 3 13695586668121203995", "21267235 1 18408603668909926601", "21279426 13 18260256443858191261", "21315759 40 17560797792985197543", "21365058 113 18187089463751580988", "21585482 310 18410863161284631334", "21682296 61 18410858776449640835", "21781051 124 17240778327855862635", "22061861 79 18410571807872057501", "2303208 19 18113620122943080561", "23522609 53 15575272052468204965", "23559900 14 18337105769234980401", "3004659 81 17894345597073875816", "3383291 50 18411417314918632122", "437815 12 18408886230597875864", "46194498 28 18041275556518594116", "465052 167 18343304773507158236", "57307002 103 18192998350971552625", "59755656 215 17894904144780790611", "9962374 69 18200582722076360574" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54456, 10, -2 }, { 2243, 10, -2 }, { 308, 10, -2 }, { 143, 10, -2 }, { 359, 10, -2 }, { 162, 10, -2 }, { 37, 10, -2 }, { -1945, 10, -2 }, { 26, 10, -1 }, { -53, 10, -1 }, { 7, 10, -1 }, { 47, 10, -2 }, { -32, 10, -2 }, { 377, 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 { 1179792, 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 { 2971, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 95, 192, 74, 162, 179, 167, 78, 14, 77, 88, 61, 98, 177, 144, 169, 125, 55, 67, 156, 129, 181, 146, 189, 176, 186, 131, 143, 149, 157, 153, 85, 140, 151, 178, 99, 119, 54, 48, 59, 71, 103, 25, 87, 116, 130, 94, 82, 191, 13, 22, 182, 124, 80, 155, 24, 72, 173, 36, 29, 65, 166, 165, 163, 53, 187, 113, 57, 108, 16, 134, 117, 28, 139, 5, 168, 160, 45, 104, 138, 68, 96, 171, 64, 159, 107, 105, 89, 127, 21, 174, 135, 30, 183, 109, 4, 8, 100, 164, 121, 142, 51, 63, 193, 190, 37, 148, 38, 184, 15, 83, 9, 84, 115, 76, 91, 69, 194, 110, 145, 42, 50, 158, 147, 56, 106, 112, 70, 43, 52, 101, 120, 136, 185, 34, 49, 26, 79, 47, 188, 75, 23, 44, 19, 20, 133, 90, 60, 114, 141, 39, 73, 18, 172, 41, 81, 180, 35, 175, 152, 7, 10, 128, 122, 137, 3, 11, 40, 97, 161, 6, 170, 12, 2, 92, 46, 154, 126, 66, 150, 123, 102, 33, 118, 62, 111, 132, 86, 17, 93, 31, 27, 58, 32 } } } } }, 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 { "39", "1 -0.57", "10 0.27", "11 0.41", "12 0.27", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.12", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.57", "20 0.62", "21 0.03", "22 0.09", "23 -0.18", "24 0.54", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.81", "4 -0.81", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.37", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "52 0.15", "6 -0.54", "7 0.27", "8 0.27", "9 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 { 62, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "1 6 donor", "6 13 14 15 16 17 18 rings", "6 21 22 25 26 27 28 rings", "6 3 4 7 8 9 10 rings", "6 6 19 21 22 23 24 rings" } } }, count { heavy-atom 28, 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 4 } } }