PC-Compounds ::= { { id { id cid 53700425 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18 }, aid2 { 8, 15, 13, 17, 18, 17, 6, 7, 11, 9, 19, 10, 20, 9, 10, 21, 22, 12, 23, 13, 24, 14, 16, 25, 26, 27, 28, 17, 29, 30, 31, 32 }, order { single, single, double, single, single, double, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 5, lbottom 23, right 12, rtop 13, rbottom 24, parity any, type planar }, planar { left 14, ltop 13, lbottom 25, right 16, rtop 17, rbottom 29, parity any, 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 }, conformers { { x { { 6035, 10, -3 }, { -17983, 10, -4 }, { -63275, 10, -4 }, { -50758, 10, -4 }, { 21689, 10, -4 }, { 32357, 10, -4 }, { 24013, 10, -4 }, { 47672, 10, -4 }, { 45349, 10, -4 }, { 37005, 10, -4 }, { 7964, 10, -4 }, { -3151, 10, -4 }, { -1651, 10, -3 }, { -27919, 10, -4 }, { 70785, 10, -4 }, { -40458, 10, -4 }, { -51765, 10, -4 }, { -75366, 10, -4 }, { 30719, 10, -4 }, { 16055, 10, -4 }, { 53165, 10, -4 }, { 38766, 10, -4 }, { 7251, 10, -4 }, { -2936, 10, -4 }, { -25763, 10, -4 }, { 80182, 10, -4 }, { 71687, 10, -4 }, { 696, 10, -2 }, { -42716, 10, -4 }, { -83798, 10, -4 }, { -76044, 10, -4 }, { -75802, 10, -4 } }, y { { 10775, 10, -4 }, { -20842, 10, -4 }, { -1666, 10, -4 }, { 17675, 10, -4 }, { -4286, 10, -4 }, { -12699, 10, -4 }, { 9189, 10, -4 }, { 5836, 10, -4 }, { -7638, 10, -4 }, { 1425, 10, -3 }, { -9636, 10, -4 }, { -2183, 10, -4 }, { -874, 10, -3 }, { 754, 10, -4 }, { 162, 10, -3 }, { -3918, 10, -4 }, { 5567, 10, -4 }, { 5941, 10, -4 }, { -23224, 10, -4 }, { 16063, 10, -4 }, { -14722, 10, -4 }, { 24744, 10, -4 }, { -20441, 10, -4 }, { 8576, 10, -4 }, { 11335, 10, -4 }, { 7239, 10, -4 }, { -6323, 10, -4 }, { -2347, 10, -4 }, { -14478, 10, -4 }, { -994, 10, -4 }, { 12995, 10, -4 }, { 11217, 10, -4 } }, z { { 243, 10, -4 }, { -216, 10, -3 }, { 335, 10, -4 }, { 2086, 10, -4 }, { -944, 10, -4 }, { 2217, 10, -4 }, { -3701, 10, -4 }, { -14, 10, -3 }, { 2618, 10, -4 }, { -33, 10, -2 }, { -1386, 10, -4 }, { -503, 10, -4 }, { -979, 10, -4 }, { 11, 10, -3 }, { 3543, 10, -4 }, { -191, 10, -4 }, { 897, 10, -4 }, { 1254, 10, -4 }, { 4403, 10, -4 }, { -641, 10, -3 }, { 5142, 10, -4 }, { -5503, 10, -4 }, { -2391, 10, -4 }, { 764, 10, -4 }, { 1129, 10, -4 }, { 3388, 10, -4 }, { -3945, 10, -4 }, { 13683, 10, -4 }, { -1207, 10, -4 }, { 679, 10, -4 }, { -7083, 10, -4 }, { 1083, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0333674900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 543736, 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 { 20297, 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 { "10354089 29 18187083957903440036", "10688039 33 17313100826238093132", "11089746 13 18202278134768023964", "11724838 91 18335983155531981015", "117890 112 18413671300885598312", "12236239 1 18342736338754055094", "12714333 28 17132115749049064215", "13167372 99 18340207384479381945", "13533116 47 17703791362699060742", "13668630 136 8286203859302951057", "13785724 45 17689995631186369906", "14123256 10 16487256564762759697", "1420 363 8070028869638949040", "14251764 18 18334010605395356327", "14251764 46 18411981360066698410", "14933364 13 18410577275550119513", "15048467 5 18412825793581496744", "15690457 1 12468644950085298113", "15716309 27 13045943512161557249", "17834076 25 18131350812618071426", "18006028 8 11602821311504881215", "20157964 124 18341051835258425879", "20281389 69 18333729117581560836", "20767249 213 18412263943482562083", "21150785 3 15410892976782282601", "21267235 1 18261392196978868154", "212847 35 18342455941344501072", "220451 1 16558747902086653471", "22224240 67 15430036582144064617", "23035841 295 9295287244812224541", "23402539 116 18201715180176588430", "23402655 69 18412543245443392878", "246663 6 14056997197039007272", "300161 21 18201997746465563902", "335352 9 18410294727195465230", "351380 3 8214141841786142801", "3545911 37 18410575093263569518", "4073 2 17967820495754264386", "42788 4 18410575076426663143", "4325135 7 18273492391135393143", "5104073 3 18042117834001377768", "542803 24 18201717357756753175", "54446538 1 18408604760364655253", "59755656 215 18342464708111438622", "59755656 520 17603863438035478635", "8209 1 18411136939399846252", "8272917 22 18411702054629357798" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34695, 10, -2 }, { 1924, 10, -2 }, { 145, 10, -2 }, { 63, 10, -2 }, { 1355, 10, -2 }, { 8, 10, -2 }, { 0, 10, 0 }, { -642, 10, -2 }, { 203, 10, -2 }, { -1, 10, -1 }, { -5, 10, -2 }, { -12, 10, -2 }, { -1, 10, -2 }, { -39, 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 { 713288, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1998, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 14, 20, 2, 16, 9, 23, 10, 4, 22, 17, 5, 3, 15, 18, 12, 7, 6, 8, 11, 13, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.36", "10 -0.15", "11 -0.18", "12 -0.14", "13 0.54", "14 -0.14", "15 0.28", "16 -0.14", "17 0.71", "18 0.28", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "29 0.15", "3 -0.43", "4 -0.57", "5 0.03", "6 -0.15", "7 -0.15", "8 0.08", "9 -0.15" } }, { 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 { 6, 10, 0 } }, { 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 { "4", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } } }