PC-Compounds ::= { { id { id cid 70592375 }, 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 }, element { f, f, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 23, 23, 23, 15, 7, 13, 14, 8, 15, 34, 8, 9, 24, 10, 25, 11, 26, 27, 12, 28, 29, 12, 30, 31, 32, 33, 35, 36, 37, 38, 39, 40, 16, 17, 18, 20, 41, 21, 42, 20, 21, 22, 43, 44, 23, 45, 46 }, order { 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, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 9, below 24, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 7, bottom 10, below 25, 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, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 66627, 10, -4 }, { 56114, 10, -4 }, { 48837, 10, -4 }, { -9294, 10, -4 }, { -35154, 10, -4 }, { -17946, 10, -4 }, { -40309, 10, -4 }, { -32071, 10, -4 }, { -41398, 10, -4 }, { -37783, 10, -4 }, { -46962, 10, -4 }, { -38999, 10, -4 }, { -33614, 10, -4 }, { -43994, 10, -4 }, { -7713, 10, -4 }, { 6033, 10, -4 }, { 16101, 10, -4 }, { 8872, 10, -4 }, { 31842, 10, -4 }, { 29004, 10, -4 }, { 21776, 10, -4 }, { 45642, 10, -4 }, { 54388, 10, -4 }, { -50524, 10, -4 }, { -32661, 10, -4 }, { -31654, 10, -4 }, { -48225, 10, -4 }, { -31542, 10, -4 }, { -47728, 10, -4 }, { -57428, 10, -4 }, { -46923, 10, -4 }, { -29006, 10, -4 }, { -43861, 10, -4 }, { -15912, 10, -4 }, { -31248, 10, -4 }, { -42698, 10, -4 }, { -25131, 10, -4 }, { -4091, 10, -3 }, { -43348, 10, -4 }, { -54459, 10, -4 }, { 14078, 10, -4 }, { 1409, 10, -4 }, { 36763, 10, -4 }, { 23884, 10, -4 }, { 50419, 10, -4 }, { 45166, 10, -4 } }, y { { -7675, 10, -4 }, { -1167, 10, -4 }, { -18411, 10, -4 }, { 13812, 10, -4 }, { -19485, 10, -4 }, { 4015, 10, -4 }, { -6595, 10, -4 }, { 495, 10, -3 }, { -562, 10, -3 }, { 18459, 10, -4 }, { 7924, 10, -4 }, { 19547, 10, -4 }, { -20055, 10, -4 }, { -30142, 10, -4 }, { 8605, 10, -4 }, { 7172, 10, -4 }, { 15926, 10, -4 }, { -2929, 10, -4 }, { 4482, 10, -4 }, { 14582, 10, -4 }, { -4273, 10, -4 }, { 3048, 10, -4 }, { -6173, 10, -4 }, { -544, 10, -3 }, { 504, 10, -3 }, { -7273, 10, -4 }, { -13129, 10, -4 }, { 26689, 10, -4 }, { 19813, 10, -4 }, { 8741, 10, -4 }, { 8602, 10, -4 }, { 1978, 10, -3 }, { 29015, 10, -4 }, { 843, 10, -4 }, { -30292, 10, -4 }, { -17034, 10, -4 }, { -14137, 10, -4 }, { -39785, 10, -4 }, { -31596, 10, -4 }, { -28526, 10, -4 }, { 23885, 10, -4 }, { -10145, 10, -4 }, { 21461, 10, -4 }, { -12236, 10, -4 }, { 12895, 10, -4 }, { -766, 10, -4 } }, z { { -8006, 10, -4 }, { 9934, 10, -4 }, { -1223, 10, -4 }, { 21314, 10, -4 }, { 3956, 10, -4 }, { 2161, 10, -4 }, { -32, 10, -4 }, { 6, 10, -1 }, { -15296, 10, -4 }, { 1456, 10, -4 }, { -19633, 10, -4 }, { -13755, 10, -4 }, { 18474, 10, -4 }, { -705, 10, -4 }, { 10303, 10, -4 }, { 4858, 10, -4 }, { 8929, 10, -4 }, { -4334, 10, -4 }, { -5385, 10, -4 }, { 3808, 10, -4 }, { -9456, 10, -4 }, { -10858, 10, -4 }, { -2512, 10, -4 }, { 3934, 10, -4 }, { 16944, 10, -4 }, { -20055, 10, -4 }, { -19408, 10, -4 }, { 5145, 10, -4 }, { 5898, 10, -4 }, { -16441, 10, -4 }, { -30571, 10, -4 }, { -18268, 10, -4 }, { -16371, 10, -4 }, { -7251, 10, -4 }, { 21642, 10, -4 }, { 23819, 10, -4 }, { 22038, 10, -4 }, { 3524, 10, -4 }, { -1153, 10, -3 }, { 2132, 10, -4 }, { 16049, 10, -4 }, { -7523, 10, -4 }, { 7064, 10, -4 }, { -16547, 10, -4 }, { -11607, 10, -4 }, { -21134, 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 "0435277700000002" }, { 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 { 501744, 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 { 25372, 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 { "10803635 8 18261107452835576695", "11089746 13 15864349194813529348", "11315181 36 17632293466981146857", "11405975 8 18342182171692503289", "11545043 162 18335138725842424130", "11796584 16 18334293137409067914", "11809386 21 18114176467126563755", "12788726 201 17487057756809336609", "14251740 79 18333452062548171867", "14251751 18 18410857698064917270", "14251764 30 17826248564453049891", "14341114 328 13110965348832080954", "14347332 77 18261670480315122395", "14849402 71 13325989171903559714", "15183329 4 17240479178919539662", "15788980 27 17967818245022134340", "1601671 61 11097853008589240166", "17349148 13 17704358770912392040", "17780758 139 13901905618315501501", "17844677 252 18334864960516951132", "18222031 100 17918274221722108644", "18927931 339 17417821625034055156", "19377110 9 14189289417510559072", "19489759 90 18335136479532434197", "200 152 17704351052423852293", "21065201 7 18187638150112895449", "21401589 2 8934184549703119679", "21709351 56 17967818258070437100", "21756936 100 15502378902755264677", "220451 1 18261121738186778034", "221490 88 18272090560137032648", "22393880 68 18260540138921102099", "23402539 116 17561082475616909716", "23557571 272 18260267486414015301", "23559900 14 18411973684944712856", "25122255 55 18200326433183928558", "26918003 58 18060143128252266377", "314194 84 17346599673261210956", "44062 13 18407760348144962075", "484985 159 18201445796466953755", "4921388 177 18187367649362863237", "5104073 3 17846786229861215640", "531348 171 17677042439259288483", "59755656 520 15068344497436703353", "633830 44 15647055958125391412" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43568, 10, -2 }, { 1381, 10, -2 }, { 228, 10, -2 }, { 159, 10, -2 }, { 156, 10, -1 }, { 11, 10, -1 }, { -12, 10, -2 }, { 459, 10, -2 }, { 434, 10, -2 }, { -319, 10, -2 }, { -27, 10, -2 }, { -13, 10, -1 }, { -26, 10, -2 }, { 139, 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 { 905107, 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 { 2498, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 9, 62, 59, 17, 42, 32, 8, 67, 34, 51, 53, 60, 47, 46, 63, 3, 37, 55, 28, 64, 14, 52, 61, 18, 7, 48, 22, 38, 26, 57, 65, 23, 66, 44, 54, 31, 41, 45, 68, 49, 29, 27, 33, 69, 36, 39, 56, 5, 1, 58, 21, 12, 40, 15, 50, 13, 43, 10, 20, 24, 35, 19, 11, 25, 4, 16, 30, 6 } } } } }, 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 { "24", "1 -0.34", "13 0.27", "14 0.27", "15 0.54", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.34", "20 -0.15", "21 -0.15", "22 0.14", "23 1.02", "3 -0.34", "34 0.37", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.81", "6 -0.73", "7 0.27", "8 0.3" } }, { 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 { 72, 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 4 acceptor", "1 5 cation", "1 6 donor", "6 16 17 18 19 20 21 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }