PC-Compounds ::= { { id { id cid 16195508 }, 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 }, element { s, o, o, o, o, n, 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 }, charge { { aid 4, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 22, 22, 23, 25, 25, 25 }, aid2 { 10, 11, 20, 25, 21, 7, 7, 9, 11, 26, 19, 24, 10, 15, 16, 13, 14, 17, 18, 14, 24, 27, 22, 28, 23, 29, 19, 30, 20, 31, 21, 21, 23, 32, 33, 34, 35, 36 }, order { single, single, single, single, double, single, double, single, single, single, single, triple, single, double, double, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 11, ltop 1, lbottom 6, right 13, rtop 14, rbottom 24, parity same, type planar }, planar { left 12, ltop 17, lbottom 18, right 14, rtop 13, rbottom 27, parity same, 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 }, conformers { { x { { 27962, 10, -4 }, { -44116, 10, -4 }, { -54778, 10, -4 }, { -35957, 10, -4 }, { -46523, 10, -4 }, { 32193, 10, -4 }, { -39072, 10, -4 }, { 1017, 10, -4 }, { 44918, 10, -4 }, { 44773, 10, -4 }, { 22099, 10, -4 }, { -14068, 10, -4 }, { 8915, 10, -4 }, { -69, 10, -3 }, { 56959, 10, -4 }, { 56505, 10, -4 }, { -20241, 10, -4 }, { -22488, 10, -4 }, { -3357, 10, -3 }, { -35904, 10, -4 }, { -42571, 10, -4 }, { 68843, 10, -4 }, { 68616, 10, -4 }, { 4547, 10, -4 }, { -47368, 10, -4 }, { 30525, 10, -4 }, { 2917, 10, -4 }, { 57249, 10, -4 }, { 56405, 10, -4 }, { -16015, 10, -4 }, { -17732, 10, -4 }, { 78384, 10, -4 }, { 77983, 10, -4 }, { -54018, 10, -4 }, { -52654, 10, -4 }, { -38417, 10, -4 } }, y { { -15836, 10, -4 }, { -28144, 10, -4 }, { -2667, 10, -4 }, { 28987, 10, -4 }, { 23284, 10, -4 }, { 10337, 10, -4 }, { 20998, 10, -4 }, { 28118, 10, -4 }, { 4591, 10, -4 }, { -9487, 10, -4 }, { 989, 10, -4 }, { -6114, 10, -4 }, { 3525, 10, -4 }, { -7317, 10, -4 }, { 11409, 10, -4 }, { -16845, 10, -4 }, { 7059, 10, -4 }, { -17984, 10, -4 }, { 7938, 10, -4 }, { -17128, 10, -4 }, { -3767, 10, -4 }, { 406, 10, -3 }, { -9939, 10, -4 }, { 17086, 10, -4 }, { -33152, 10, -4 }, { 20248, 10, -4 }, { -17528, 10, -4 }, { 22227, 10, -4 }, { -27662, 10, -4 }, { 16397, 10, -4 }, { -27732, 10, -4 }, { 9234, 10, -4 }, { -15445, 10, -4 }, { -41745, 10, -4 }, { -25664, 10, -4 }, { -36581, 10, -4 } }, z { { -1177, 10, -4 }, { -3432, 10, -4 }, { -1742, 10, -4 }, { -8646, 10, -4 }, { 9962, 10, -4 }, { 839, 10, -4 }, { 314, 10, -4 }, { 1575, 10, -4 }, { 643, 10, -4 }, { -407, 10, -4 }, { -39, 10, -4 }, { -124, 10, -3 }, { -97, 10, -4 }, { -1081, 10, -4 }, { 1359, 10, -4 }, { -759, 10, -4 }, { -378, 10, -4 }, { -2275, 10, -4 }, { -562, 10, -4 }, { -2463, 10, -4 }, { -1599, 10, -4 }, { 1018, 10, -4 }, { -34, 10, -4 }, { 825, 10, -4 }, { 9397, 10, -4 }, { 1545, 10, -4 }, { -177, 10, -3 }, { 2168, 10, -4 }, { -157, 10, -3 }, { 1968, 10, -4 }, { -292, 10, -3 }, { 1568, 10, -4 }, { -285, 10, -4 }, { 8116, 10, -4 }, { 15399, 10, -4 }, { 14705, 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 "00F71FB400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1147772, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5597, 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 { "10411042 1 18194119857912938519", "10595046 47 18335421309479950750", "10622 236 16837959233649491359", "10835480 77 18343574141034995072", "11315181 36 18334013921152274380", "11524674 6 16487257702876872703", "11545043 162 18201715171892693554", "11578080 2 13325476678734911849", "12107183 9 17904194828655990770", "12166972 35 17967534610257233596", "12236239 1 18260830380685524020", "12516196 113 18272650181923004392", "12616971 3 17385453111320249092", "13009979 54 17968669327552554253", "13073987 5 18410290337591507210", "13167823 11 18410290333054024590", "13288520 33 18410855494915402047", "13631057 29 18339640143990950835", "14251764 18 18343303652172696553", "14790565 3 18410857672701145948", "15021287 119 17458070352176072044", "15183329 4 18335698317595870962", "15196674 1 18411981356394216846", "17492 89 18193838378160868355", "17844677 252 18339648931509401304", "1813 80 17385727971999760412", "18927931 339 18341615949332731007", "21033648 29 17489010626439868402", "21130935 74 18411131421522841234", "21236236 1 18412824681475091517", "21267235 1 18410579508506059883", "21279426 13 18268711615419048262", "21315763 129 18409728482886297372", "21421861 104 17971187024544319850", "220451 1 18186805734491532490", "23081809 10 17894632557087631830", "23402539 116 18410289199335236668", "23536379 177 18411699868558991218", "23559900 14 18340195414600589865", "23569943 247 17170102643919778130", "3004659 81 18334575725309562382", "335352 9 18411133650451910573", "34797466 226 17489595601650416196", "350125 39 18340488967051671497", "3545911 37 18342175548857752368", "4073 2 18187651331958578466", "4214541 1 18411981347166063236", "465052 167 18272938258676341118", "5104073 3 18413102858254594634", "5283173 99 18337105670904607700", "559249 180 18338513049919416070", "6327066 14 18045494219578886501", "7226269 152 17916586427722550417" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47992, 10, -2 }, { 1638, 10, -2 }, { 305, 10, -2 }, { 7, 10, -1 }, { 1566, 10, -2 }, { 6, 10, -2 }, { 4, 10, -2 }, { -386, 10, -2 }, { 8, 10, -1 }, { -485, 10, -2 }, { 25, 10, -2 }, { -37, 10, -2 }, { -2, 10, -2 }, { 42, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1039288, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2638, 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 { 1, 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 { "32", "1 -0.2", "10 0.1", "11 0.2", "13 0.06", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.22", "2 -0.36", "20 0.09", "21 0.54", "22 -0.15", "23 -0.15", "24 0.49", "25 0.28", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.52", "5 -0.52", "6 -0.6", "7 0.84", "8 -0.56", "9 0.1" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 34, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 8 acceptor", "5 1 6 9 10 11 rings", "6 12 17 18 19 20 21 rings", "6 9 10 15 16 22 23 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }