PC-Compounds ::= { { id { id cid 9907751 }, 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, 57, 58, 59 }, element { o, o, n, c, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 23, 28, 59, 22, 23, 54, 5, 7, 10, 11, 6, 29, 30, 8, 31, 32, 9, 12, 9, 33, 34, 13, 35, 36, 37, 38, 39, 40, 14, 41, 42, 43, 44, 15, 45, 16, 17, 46, 47, 48, 18, 49, 19, 50, 20, 51, 21, 52, 23, 53, 24, 25, 26, 55, 27, 56, 28, 57, 28, 58 }, order { double, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 12, ltop 7, lbottom 41, right 14, rtop 45, rbottom 15, parity opposite, type planar }, planar { left 15, ltop 14, lbottom 16, right 17, rtop 49, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 50, right 19, rtop 51, rbottom 20, parity opposite, type planar }, planar { left 20, ltop 19, lbottom 52, right 21, rtop 53, rbottom 23, parity opposite, type planar } }, 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, 57, 58, 59 }, conformers { { x { { 48584, 10, -4 }, { 111641, 10, -4 }, { 566, 10, -2 }, { -76096, 10, -4 }, { -87222, 10, -4 }, { -90251, 10, -4 }, { -64251, 10, -4 }, { -77785, 10, -4 }, { -65064, 10, -4 }, { -82107, 10, -4 }, { -71781, 10, -4 }, { -52263, 10, -4 }, { -53858, 10, -4 }, { -39856, 10, -4 }, { -27271, 10, -4 }, { -28249, 10, -4 }, { -1568, 10, -3 }, { -2186, 10, -4 }, { 868, 10, -3 }, { 22383, 10, -4 }, { 33181, 10, -4 }, { 70659, 10, -4 }, { 46896, 10, -4 }, { 78842, 10, -4 }, { 75894, 10, -4 }, { 92686, 10, -4 }, { 89738, 10, -4 }, { 98135, 10, -4 }, { -84162, 10, -4 }, { -96419, 10, -4 }, { -98277, 10, -4 }, { -93869, 10, -4 }, { -79669, 10, -4 }, { -76285, 10, -4 }, { -84644, 10, -4 }, { -75196, 10, -4 }, { -91255, 10, -4 }, { -80436, 10, -4 }, { -64803, 10, -4 }, { -66876, 10, -4 }, { -53808, 10, -4 }, { -48214, 10, -4 }, { -57904, 10, -4 }, { -47157, 10, -4 }, { -38527, 10, -4 }, { -33874, 10, -4 }, { -18572, 10, -4 }, { -33301, 10, -4 }, { -16164, 10, -4 }, { -823, 10, -4 }, { 7406, 10, -4 }, { 23616, 10, -4 }, { 3217, 10, -3 }, { 53515, 10, -4 }, { 74702, 10, -4 }, { 70086, 10, -4 }, { 99176, 10, -4 }, { 9387, 10, -3 }, { 113646, 10, -4 } }, y { { -14196, 10, -4 }, { 441, 10, -4 }, { 6658, 10, -4 }, { -6179, 10, -4 }, { 3647, 10, -4 }, { 14192, 10, -4 }, { 1293, 10, -4 }, { 22429, 10, -4 }, { 14326, 10, -4 }, { -16223, 10, -4 }, { -13944, 10, -4 }, { -6632, 10, -4 }, { 2253, 10, -3 }, { -1825, 10, -4 }, { -9098, 10, -4 }, { -23466, 10, -4 }, { -2557, 10, -4 }, { -7699, 10, -4 }, { -237, 10, -4 }, { -4704, 10, -4 }, { 281, 10, -3 }, { 5072, 10, -4 }, { -2745, 10, -4 }, { 15625, 10, -4 }, { -6997, 10, -4 }, { 14065, 10, -4 }, { -8559, 10, -4 }, { 1972, 10, -4 }, { 8734, 10, -4 }, { -1824, 10, -4 }, { 20782, 10, -4 }, { 9501, 10, -4 }, { 28205, 10, -4 }, { 29682, 10, -4 }, { -11408, 10, -4 }, { -24425, 10, -4 }, { -20787, 10, -4 }, { -18488, 10, -4 }, { -22062, 10, -4 }, { -7318, 10, -4 }, { -16774, 10, -4 }, { 27665, 10, -4 }, { 30294, 10, -4 }, { 1676, 10, -3 }, { 8137, 10, -4 }, { -29392, 10, -4 }, { -28381, 10, -4 }, { -24117, 10, -4 }, { 7854, 10, -4 }, { -17937, 10, -4 }, { 1006, 10, -3 }, { -14927, 10, -4 }, { 1304, 10, -3 }, { 15801, 10, -4 }, { 25084, 10, -4 }, { -15597, 10, -4 }, { 22303, 10, -4 }, { -18027, 10, -4 }, { -8529, 10, -4 } }, z { { -4504, 10, -4 }, { 6, 10, -4 }, { 2727, 10, -4 }, { 5766, 10, -4 }, { 10345, 10, -4 }, { -148, 10, -4 }, { -799, 10, -4 }, { -3008, 10, -4 }, { -4485, 10, -4 }, { -4336, 10, -4 }, { 18449, 10, -4 }, { -3004, 10, -4 }, { -10446, 10, -4 }, { -1222, 10, -4 }, { -3198, 10, -4 }, { -7686, 10, -4 }, { -895, 10, -4 }, { -2189, 10, -4 }, { 386, 10, -4 }, { -996, 10, -4 }, { 1596, 10, -4 }, { 2039, 10, -4 }, { -484, 10, -4 }, { 5678, 10, -4 }, { -2273, 10, -4 }, { 4984, 10, -4 }, { -2967, 10, -4 }, { 663, 10, -4 }, { 19596, 10, -4 }, { 12775, 10, -4 }, { 3361, 10, -4 }, { -937, 10, -3 }, { -12141, 10, -4 }, { 5092, 10, -4 }, { -13843, 10, -4 }, { -6564, 10, -4 }, { -379, 10, -4 }, { 23414, 10, -4 }, { 16113, 10, -4 }, { 25676, 10, -4 }, { -6529, 10, -4 }, { -2602, 10, -4 }, { -17054, 10, -4 }, { -16866, 10, -4 }, { 2921, 10, -4 }, { -383, 10, -4 }, { -8873, 10, -4 }, { -17388, 10, -4 }, { 2325, 10, -4 }, { -5496, 10, -4 }, { 3692, 10, -4 }, { -4506, 10, -4 }, { 5082, 10, -4 }, { 5972, 10, -4 }, { 9056, 10, -4 }, { -5253, 10, -4 }, { 7826, 10, -4 }, { -6347, 10, -4 }, { -3176, 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 "00972E2700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 743318, 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 { 3552, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18408039607039990811", "10580692 12 18410856568916162979", "10674148 151 18260264170625143888", "11315181 36 17418378016867976955", "11409948 35 18059580128136584950", "12089408 11 18343017818083820406", "12104220 1 17346885542517071097", "12522641 33 15913613861399494078", "12559415 86 18341342089654659516", "12643181 29 9943802297061749325", "14150022 121 14996552959574756487", "14251764 18 17312819372714489107", "14251764 46 18410575093253033003", "14428016 248 17748831830545047476", "15061470 23 18186800284357648476", "15183329 4 15985100791627900999", "15247644 1 14923665281286109729", "15461852 350 17346590911380306047", "15510794 2 18409171000152352946", "1754911 235 12535629366727056746", "19315958 150 18273219681807788198", "21360443 89 17677057949731601259", "21362267 2 17489008445499446176", "21362267 20 15430037694662161848", "21362267 313 18263358097830560954", "232437 2 18411981369268861550", "23528940 14 16660936577887781323", "249057 3 15123503739878994888", "33684 2 18202283611368193578", "45270241 37 18411142459867587188", "5758199 1 17603302643886205315", "59521660 218 16558757750129867101", "636775 8 13758060928119218429", "6691757 9 15841559613004757695", "67123 10 18412262843818070430", "9663363 56 12829206681732944999", "9953998 17 18040437681919398869", "9962374 69 13840273631812622987" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 55951, 10, -2 }, { 436, 10, -1 }, { 189, 10, -2 }, { 91, 10, -2 }, { 6208, 10, -2 }, { 39, 10, -2 }, { 22, 10, -2 }, { 1022, 10, -2 }, { 528, 10, -2 }, { -345, 10, -2 }, { -3, 10, -1 }, { -148, 10, -2 }, { -11, 10, -2 }, { 176, 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 { 115684, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 319, 10, 0 } } } } }, 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, 10, 2, 3, 8, 11, 13, 5, 12, 9, 7, 4, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.57", "12 -0.15", "13 0.14", "14 -0.15", "15 -0.14", "16 0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.14", "22 0.12", "23 0.62", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "3 -0.55", "4 0.14", "41 0.15", "45 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.45", "7 -0.14", "8 0.14", "9 -0.28" } }, { 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 { 78, 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 { "7", "1 1 acceptor", "1 16 hydrophobe", "1 2 donor", "1 3 donor", "3 4 10 11 hydrophobe", "6 22 24 25 26 27 28 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }