PC-Compounds ::= { { id { id cid 65432625 }, 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 }, element { f, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 16, 14, 20, 10, 6, 10, 21, 8, 31, 32, 7, 8, 11, 13, 12, 10, 14, 16, 15, 22, 15, 23, 24, 25, 26, 17, 27, 18, 19, 28, 19, 29, 30, 33, 34, 35 }, order { single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { -20348, 10, -4 }, { -15508, 10, -4 }, { -916, 10, -4 }, { 5771, 10, -4 }, { 18243, 10, -4 }, { 1989, 10, -3 }, { 2772, 10, -3 }, { 25964, 10, -4 }, { -17593, 10, -4 }, { -3624, 10, -4 }, { 41627, 10, -4 }, { 3987, 10, -3 }, { 21512, 10, -4 }, { -23076, 10, -4 }, { 477, 10, -2 }, { -25506, 10, -4 }, { -36474, 10, -4 }, { -38904, 10, -4 }, { -44387, 10, -4 }, { -21961, 10, -4 }, { 2305, 10, -4 }, { 47881, 10, -4 }, { 44737, 10, -4 }, { 28975, 10, -4 }, { 16572, 10, -4 }, { 1421, 10, -3 }, { 58527, 10, -4 }, { -41426, 10, -4 }, { -45062, 10, -4 }, { -5482, 10, -3 }, { 22863, 10, -4 }, { 8242, 10, -4 }, { -14479, 10, -4 }, { -30031, 10, -4 }, { -25315, 10, -4 } }, y { { 25507, 10, -4 }, { -19974, 10, -4 }, { 5586, 10, -4 }, { 795, 10, -4 }, { -17491, 10, -4 }, { 309, 10, -4 }, { 8885, 10, -4 }, { -871, 10, -3 }, { 2879, 10, -4 }, { 3307, 10, -4 }, { 8443, 10, -4 }, { -915, 10, -3 }, { 18664, 10, -4 }, { -8752, 10, -4 }, { -576, 10, -4 }, { 14264, 10, -4 }, { -9, 10, -1 }, { 14017, 10, -4 }, { 2386, 10, -4 }, { -31389, 10, -4 }, { 222, 10, -3 }, { 15046, 10, -4 }, { -16126, 10, -4 }, { 25379, 10, -4 }, { 13406, 10, -4 }, { 24963, 10, -4 }, { -922, 10, -4 }, { -1765, 10, -3 }, { 22883, 10, -4 }, { 2209, 10, -4 }, { -24076, 10, -4 }, { -18089, 10, -4 }, { -39368, 10, -4 }, { -35044, 10, -4 }, { -29507, 10, -4 } }, z { { -9499, 10, -4 }, { 4201, 10, -4 }, { -18792, 10, -4 }, { 3184, 10, -4 }, { -14535, 10, -4 }, { 2139, 10, -4 }, { 9866, 10, -4 }, { -66, 10, -2 }, { -2801, 10, -4 }, { -6901, 10, -4 }, { 8855, 10, -4 }, { -7611, 10, -4 }, { 19311, 10, -4 }, { 2603, 10, -4 }, { 119, 10, -4 }, { -433, 10, -3 }, { 6482, 10, -4 }, { -452, 10, -4 }, { 4955, 10, -4 }, { 9808, 10, -4 }, { 12652, 10, -4 }, { 14805, 10, -4 }, { -1438, 10, -3 }, { 23698, 10, -4 }, { 27546, 10, -4 }, { 14119, 10, -4 }, { -668, 10, -4 }, { 10753, 10, -4 }, { -164, 10, -3 }, { 7973, 10, -4 }, { -20669, 10, -4 }, { -13229, 10, -4 }, { 10341, 10, -4 }, { 3366, 10, -4 }, { 20064, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E66C3100000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 926094, 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 { 35524, 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 { "10366900 7 18343578559885779932", "11370993 144 18130520664285923355", "11471102 20 17775564226343294456", "11552529 35 17630889502597298391", "11615757 297 17060337435328169456", "12173636 292 18189329074626875749", "12236239 1 16370729218433441421", "12500047 106 18409164394149357551", "12633257 1 18410846677057270184", "12670545 47 18342458178980225132", "13140716 1 17970640794824384147", "13402501 40 18342740710524119970", "13544592 145 18339935796375072366", "14178342 30 18114741632876940683", "15219456 202 18272932717260803836", "15375358 24 18342739606791644158", "15653759 3 18413106164867819368", "16752209 62 17676756622550579215", "17804303 29 18408046225325910161", "19049666 15 18198345056762539628", "19862831 5 14692565533260224368", "200 152 16989120950732383327", "20510252 161 18338798905958077585", "20645477 70 17417814998479727502", "20832881 197 17694797224286756167", "21033648 29 18337659837692438337", "22112679 90 17168148961384086270", "23175994 123 17846224302241969540", "23402539 116 18410568518502329831", "23557571 272 18410016567121194827", "23559900 14 18410297969542534118", "2838139 119 16127538056372677057", "49207404 50 18057320789388620280", "495365 180 17845920849638089026", "602551 16 18187645838352262034", "6049 1 18341893008745314512", "81228 2 18262234559892142491", "8272917 22 17203056174854060950", "9709674 26 18342461460399030111", "9981440 41 13968844010843026650" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38262, 10, -2 }, { 889, 10, -2 }, { 231, 10, -2 }, { 134, 10, -2 }, { 234, 10, -2 }, { 88, 10, -2 }, { 2, 10, -2 }, { -65, 10, -2 }, { -126, 10, -2 }, { -154, 10, -2 }, { -45, 10, -2 }, { 53, 10, -2 }, { -19, 10, -2 }, { 203, 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 { 823603, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2112, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 9, 23, 5, 19, 21, 25, 26, 8, 11, 18, 22, 10, 13, 17, 3, 28, 6, 12, 16, 4, 14, 20, 7, 2, 24, 27, 15, 1 } } } } }, 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 -0.19", "10 0.54", "11 -0.15", "12 -0.15", "13 0.14", "14 0.08", "15 -0.15", "16 0.19", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.28", "21 0.37", "22 0.15", "23 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.4", "32 0.4", "4 -0.55", "5 -0.9", "6 0.12", "7 -0.14", "8 0.1", "9 0.09" } }, { 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 { 4, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "6 6 7 8 11 12 15 rings", "6 9 14 16 17 18 19 rings" } } }, count { heavy-atom 20, 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 2 } } }