PC-Compounds ::= { { id { id cid 1088600 }, 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 { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 7, 7, 8, 9, 9, 9, 10, 11, 11, 12, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 16, 21, 13, 6, 7, 15, 13, 14, 25, 6, 8, 8, 11, 10, 10, 12, 13, 22, 12, 23, 24, 16, 17, 26, 27, 28, 18, 19, 29, 20, 30, 20, 31, 32, 33, 34, 35 }, order { single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, 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 { { 2898, 10, -3 }, { 8633, 10, -4 }, { -48412, 10, -4 }, { 13279, 10, -4 }, { -34983, 10, -4 }, { -47707, 10, -4 }, { -36162, 10, -4 }, { -27694, 10, -4 }, { -9346, 10, -4 }, { -13978, 10, -4 }, { -31825, 10, -4 }, { -18121, 10, -4 }, { 4835, 10, -4 }, { 27223, 10, -4 }, { -61097, 10, -4 }, { 3487, 10, -3 }, { 33423, 10, -4 }, { 48763, 10, -4 }, { 47316, 10, -4 }, { 54985, 10, -4 }, { 27019, 10, -4 }, { -7533, 10, -4 }, { -38623, 10, -4 }, { -14421, 10, -4 }, { 9409, 10, -4 }, { -67549, 10, -4 }, { -65576, 10, -4 }, { -59518, 10, -4 }, { 27847, 10, -4 }, { 54803, 10, -4 }, { 52163, 10, -4 }, { 65801, 10, -4 }, { 36639, 10, -4 }, { 20672, 10, -4 }, { 22035, 10, -4 } }, y { { -2169, 10, -3 }, { 23055, 10, -4 }, { -3283, 10, -4 }, { 707, 10, -4 }, { -14918, 10, -4 }, { -13561, 10, -4 }, { 2303, 10, -4 }, { -5323, 10, -4 }, { 8215, 10, -4 }, { -2405, 10, -4 }, { 12912, 10, -4 }, { 1572, 10, -3 }, { 11475, 10, -4 }, { 1061, 10, -4 }, { 585, 10, -4 }, { -10148, 10, -4 }, { 12774, 10, -4 }, { -9644, 10, -4 }, { 13278, 10, -4 }, { 2069, 10, -4 }, { -23181, 10, -4 }, { -8246, 10, -4 }, { 18733, 10, -4 }, { 23922, 10, -4 }, { -8666, 10, -4 }, { -8216, 10, -4 }, { 8103, 10, -4 }, { 4666, 10, -4 }, { 21584, 10, -4 }, { -18339, 10, -4 }, { 22362, 10, -4 }, { 2454, 10, -4 }, { -23234, 10, -4 }, { -15166, 10, -4 }, { -32752, 10, -4 } }, z { { -4947, 10, -4 }, { -365, 10, -3 }, { 358, 10, -4 }, { 1381, 10, -4 }, { 12556, 10, -4 }, { 8978, 10, -4 }, { -1889, 10, -4 }, { 6041, 10, -4 }, { -1601, 10, -4 }, { 6275, 10, -4 }, { -9811, 10, -4 }, { -9487, 10, -4 }, { -1562, 10, -4 }, { 2474, 10, -4 }, { -5297, 10, -4 }, { -712, 10, -4 }, { 6788, 10, -4 }, { 425, 10, -4 }, { 7925, 10, -4 }, { 4745, 10, -4 }, { -1899, 10, -3 }, { 12752, 10, -4 }, { -15922, 10, -4 }, { -15606, 10, -4 }, { 551, 10, -4 }, { -5947, 10, -4 }, { 1244, 10, -4 }, { -15306, 10, -4 }, { 9788, 10, -4 }, { -2021, 10, -4 }, { 11383, 10, -4 }, { 5655, 10, -4 }, { -24211, 10, -4 }, { -22901, 10, -4 }, { -20753, 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 "00109C5800000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 702917, 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 { 30552, 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 { "10 15 18337377349799375792", "10366900 7 17132115770518899322", "114674 6 18340779126379168278", "12107183 9 16982956903679199579", "12236239 1 16200150997432666945", "12516196 113 18341891913402066553", "12596602 18 16200424810161562123", "13288520 33 18186800283945912181", "13402501 40 18408604772885456562", "13533116 47 17418094291354744391", "13544653 18 18342178868804422033", "13583140 156 17060053800505070651", "13685833 64 18260552260099526851", "13911882 115 18341902896029133174", "14115302 16 16008753545329677784", "14252887 29 18342745100402754506", "14386348 63 18335140881884501003", "14790565 3 17325481104414386237", "15375358 24 18335417959099504786", "15635459 17 18411704244835610838", "15961568 22 17313669364651010932", "17349148 13 15502374508961204760", "17844677 252 18202567267481967808", "1813 80 17385447622040886413", "19141452 34 18411138078262804259", "192875 21 13406793303181887462", "200 152 18131345311044728601", "20374829 77 17894346700790481769", "20403669 9 18334295353253288467", "20645477 70 18201716211380364942", "21033648 29 18130206216655864664", "21033650 10 16734399179427537676", "21065201 7 17822284644218405264", "21079973 296 18187365436932486000", "21120745 212 14591232776662023089", "21197605 99 18055353788619871791", "21267235 1 18187369834778699512", "21623969 137 18273214201233884430", "2215653 11 18335693945387534157", "22224240 67 17917138494892890426", "23402539 116 17822002147065676267", "23557571 272 18187080616076499556", "23559900 14 18187641470307594905", "239999 70 18408041814900970938", "26918003 58 18412543227878401945", "2871803 45 18260547797232899802", "3004659 81 17603304868900764876", "335352 9 18040431110492913853", "33824 294 18342455924808469722", "4214541 1 18259981548396734069", "4325135 7 17822013133882339164", "465052 167 18409165498836979370", "5104073 3 18268984307261745480", "5283173 99 18115016394983395493", "542803 24 15841554093269531824", "67856867 119 17168996749585321868", "9709674 26 18267864986927989748" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40051, 10, -2 }, { 1298, 10, -2 }, { 201, 10, -2 }, { 111, 10, -2 }, { 378, 10, -2 }, { 41, 10, -2 }, { -23, 10, -2 }, { 223, 10, -2 }, { 145, 10, -2 }, { -136, 10, -2 }, { -57, 10, -2 }, { 15, 10, -2 }, { 39, 10, -2 }, { 202, 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 { 876465, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2189, 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 "2012.02.08" }, value ivec { 5, 22, 30, 7, 15, 26, 3, 23, 21, 17, 27, 11, 13, 28, 19, 1, 20, 18, 16, 9, 24, 29, 8, 12, 25, 2, 14, 10, 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 { "29", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.54", "14 0.12", "15 0.26", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.37", "29 0.15", "3 0.31", "30 0.15", "31 0.15", "32 0.15", "4 -0.55", "5 -0.23", "6 -0.42", "7 -0.15", "8 0.23", "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 { "6", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "5 3 5 6 7 8 rings", "6 14 16 17 18 19 20 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 21, 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 } } }