PC-Compounds ::= { { id { id cid 25382 }, 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 }, element { 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 20, 21, 22, 3, 4, 8, 9, 5, 10, 6, 11, 7, 13, 7, 14, 12, 23, 24, 25, 26, 27, 28, 16, 29, 17, 30, 15, 31, 18, 32, 19, 33, 20, 34, 35, 18, 36, 19, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 48149, 10, -4 }, { -235, 10, -2 }, { -24021, 10, -4 }, { -11084, 10, -4 }, { -12677, 10, -4 }, { 134, 10, -4 }, { 78, 10, -4 }, { -23294, 10, -4 }, { -36312, 10, -4 }, { -35886, 10, -4 }, { -1054, 10, -3 }, { 11737, 10, -4 }, { -13779, 10, -4 }, { 1089, 10, -3 }, { 25136, 10, -4 }, { -36751, 10, -4 }, { 321, 10, -4 }, { -25736, 10, -4 }, { 10969, 10, -4 }, { 3519, 10, -3 }, { 57731, 10, -4 }, { 53243, 10, -4 }, { -23264, 10, -4 }, { -14375, 10, -4 }, { -3204, 10, -3 }, { -36729, 10, -4 }, { -36921, 10, -4 }, { -45537, 10, -4 }, { -44741, 10, -4 }, { -18608, 10, -4 }, { 11921, 10, -4 }, { -535, 10, -3 }, { 18612, 10, -4 }, { 28428, 10, -4 }, { 25361, 10, -4 }, { -46054, 10, -4 }, { 345, 10, -4 }, { -26381, 10, -4 }, { 19185, 10, -4 }, { 36066, 10, -4 }, { 31453, 10, -4 }, { 54082, 10, -4 }, { 59609, 10, -4 }, { 67286, 10, -4 }, { 63658, 10, -4 }, { 52981, 10, -4 }, { 47865, 10, -4 } }, y { { -5924, 10, -4 }, { 8792, 10, -4 }, { -6063, 10, -4 }, { 16474, 10, -4 }, { -12616, 10, -4 }, { 97, 10, -2 }, { -5108, 10, -4 }, { 9229, 10, -4 }, { 15961, 10, -4 }, { -13585, 10, -4 }, { 3057, 10, -3 }, { -11752, 10, -4 }, { -25894, 10, -4 }, { 17082, 10, -4 }, { -5139, 10, -4 }, { -26834, 10, -4 }, { 37747, 10, -4 }, { -3294, 10, -3 }, { 31002, 10, -4 }, { -1261, 10, -3 }, { -12807, 10, -4 }, { -5287, 10, -4 }, { 19521, 10, -4 }, { 4254, 10, -4 }, { 423, 10, -3 }, { 15812, 10, -4 }, { 26412, 10, -4 }, { 11398, 10, -4 }, { -9259, 10, -4 }, { 36284, 10, -4 }, { -22584, 10, -4 }, { -31005, 10, -4 }, { 12769, 10, -4 }, { -5148, 10, -4 }, { 4726, 10, -4 }, { -32318, 10, -4 }, { 48596, 10, -4 }, { -43198, 10, -4 }, { 36552, 10, -4 }, { -23054, 10, -4 }, { -12835, 10, -4 }, { -13072, 10, -4 }, { -231, 10, -2 }, { -7447, 10, -4 }, { -1837, 10, -4 }, { -15013, 10, -4 }, { 2099, 10, -4 } }, z { { -5434, 10, -4 }, { -6284, 10, -4 }, { -1893, 10, -4 }, { -1082, 10, -4 }, { 3326, 10, -4 }, { 4129, 10, -4 }, { 3884, 10, -4 }, { -21715, 10, -4 }, { -1111, 10, -4 }, { -3338, 10, -4 }, { -1749, 10, -4 }, { 2557, 10, -4 }, { 7911, 10, -4 }, { 9456, 10, -4 }, { 2968, 10, -4 }, { 948, 10, -4 }, { 3271, 10, -4 }, { 6736, 10, -4 }, { 9034, 10, -4 }, { -5787, 10, -4 }, { -14099, 10, -4 }, { 8273, 10, -4 }, { -25488, 10, -4 }, { -25724, 10, -4 }, { -26038, 10, -4 }, { 9852, 10, -4 }, { -4296, 10, -4 }, { -4827, 10, -4 }, { -791, 10, -3 }, { -625, 10, -3 }, { 1662, 10, -4 }, { 12501, 10, -4 }, { 1572, 10, -3 }, { 13395, 10, -4 }, { -1644, 10, -4 }, { -199, 10, -4 }, { 2799, 10, -4 }, { 10234, 10, -4 }, { 13463, 10, -4 }, { -2483, 10, -4 }, { -16114, 10, -4 }, { -24429, 10, -4 }, { -10834, 10, -4 }, { -14307, 10, -4 }, { 8306, 10, -4 }, { 13321, 10, -4 }, { 14297, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000632600000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 968654, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25407, 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 { "10165383 225 18042681698767463589", "10319926 262 18196347288298224890", "10411042 1 18338799038727705731", "10967382 1 18265884758133904777", "1100329 8 18411142415995397593", "11578080 2 16592477684194025956", "11680986 33 18268138945670046129", "12035758 1 18411706478328920593", "12173636 292 17976821982602034260", "12293681 160 17981587287377206305", "12403814 3 17241050898985267685", "12553582 1 18410566271569841243", "12788726 201 18196650683859358304", "13027679 85 18410854348117091813", "13140716 1 18411127065360041873", "13149001 5 18337370717451836141", "13540713 4 17900529383939716531", "138480 1 15528553502661235408", "14223421 5 18048868895362057073", "14251757 5 18335427841782556862", "14790565 3 17979641134658534241", "14866123 147 18269563745283177969", "16945 1 18121476000337557033", "17357779 13 18201990028467192896", "1813 80 17986977286776219222", "20510252 161 18124876750788931512", "20871999 31 18408319973498518215", "21339142 36 18410857655004286126", "21339142 51 18410009927212687486", "22182313 1 18195789972297286168", "2297311 6 18339375114496783678", "2334 1 18264753515256233769", "23352939 185 18270693089405573922", "23419403 2 18046606057065547487", "23557571 272 18341345404994917774", "23559900 14 18266169711427437673", "23566358 27 18119542169890632409", "238078 22 18410017619725850932", "2748010 2 18266437975427806089", "2818148 4 18120679043164531809", "3178227 256 18264220128043103537", "335352 9 18410291432992673703", "350125 39 18335140908376971761", "394222 165 16883279569177894609", "5486654 2 18265338296148852837", "70251023 43 18054774342108425951", "7237137 82 18260558831188480310", "7364860 26 17907579477591073827", "81228 2 18057056709108690112", "84936 31 17557715951184735511", "9709674 26 18122052372032149291" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 44777, 10, -2 }, { 845, 10, -2 }, { 421, 10, -2 }, { 117, 10, -2 }, { 141, 10, -1 }, { 204, 10, -2 }, { -49, 10, -2 }, { -627, 10, -2 }, { -24, 10, -1 }, { -269, 10, -2 }, { 1, 10, 0 }, { 26, 10, -2 }, { 1, 10, -1 }, { 149, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 961904, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2469, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 4, 1, 9, 3, 6, 5, 8, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.81", "10 -0.15", "11 -0.15", "12 -0.29", "13 -0.15", "14 -0.15", "15 0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.29", "20 0.27", "21 0.27", "22 0.27", "29 0.15", "3 -0.14", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.14", "5 0.03", "6 0.03", "7 -0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 32, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 1 cation", "3 2 8 9 hydrophobe", "6 2 3 4 5 6 7 rings", "6 3 5 10 13 16 18 rings", "6 4 6 11 14 17 19 rings" } } }, count { heavy-atom 22, 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 1 } } }