PC-Compounds ::= { { id { id cid 216456 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 13, 3, 7, 8, 11, 7, 14, 17, 22, 19, 20, 9, 10, 12, 11, 13, 15, 16, 24, 14, 25, 17, 26, 19, 27, 20, 28, 18, 21, 29, 30, 31, 23, 32, 23, 33, 34 }, order { double, single, single, single, double, single, double, single, double, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 2875, 10, -3 }, { -10151, 10, -4 }, { -6381, 10, -4 }, { -296, 10, -4 }, { 33867, 10, -4 }, { -57312, 10, -4 }, { 945, 10, -4 }, { -23112, 10, -4 }, { 11943, 10, -4 }, { -34915, 10, -4 }, { 6841, 10, -4 }, { -24782, 10, -4 }, { 2551, 10, -3 }, { -12354, 10, -4 }, { -41737, 10, -4 }, { -39282, 10, -4 }, { 3689, 10, -3 }, { 48888, 10, -4 }, { -52775, 10, -4 }, { -50429, 10, -4 }, { 59113, 10, -4 }, { 4405, 10, -3 }, { 5673, 10, -3 }, { 12121, 10, -4 }, { -3428, 10, -3 }, { -13847, 10, -4 }, { -38626, 10, -4 }, { -34215, 10, -4 }, { 50649, 10, -4 }, { -58437, 10, -4 }, { -54234, 10, -4 }, { 68916, 10, -4 }, { 41677, 10, -4 }, { 64549, 10, -4 } }, y { { -20467, 10, -4 }, { -3079, 10, -4 }, { 9334, 10, -4 }, { -24414, 10, -4 }, { 10878, 10, -4 }, { 17579, 10, -4 }, { -11493, 10, -4 }, { -7642, 10, -4 }, { -4048, 10, -4 }, { 1069, 10, -4 }, { 858, 10, -3 }, { -20324, 10, -4 }, { -8625, 10, -4 }, { -28371, 10, -4 }, { 1651, 10, -4 }, { 8736, 10, -4 }, { 758, 10, -4 }, { -1732, 10, -4 }, { 9985, 10, -4 }, { 16753, 10, -4 }, { 7301, 10, -4 }, { 19449, 10, -4 }, { 1812, 10, -3 }, { 17382, 10, -4 }, { -24867, 10, -4 }, { -38756, 10, -4 }, { -4176, 10, -4 }, { 8554, 10, -4 }, { -10146, 10, -4 }, { 10798, 10, -4 }, { 22927, 10, -4 }, { 5923, 10, -4 }, { 27718, 10, -4 }, { 25289, 10, -4 } }, z { { 5599, 10, -4 }, { 91, 10, -3 }, { 5085, 10, -4 }, { -4506, 10, -4 }, { -7214, 10, -4 }, { 2092, 10, -4 }, { -367, 10, -4 }, { -2051, 10, -4 }, { 3234, 10, -4 }, { -621, 10, -4 }, { 646, 10, -3 }, { -6164, 10, -4 }, { 3458, 10, -4 }, { -7176, 10, -4 }, { 11483, 10, -4 }, { -1137, 10, -3 }, { 928, 10, -4 }, { 6923, 10, -4 }, { 12316, 10, -4 }, { -9515, 10, -4 }, { 4242, 10, -4 }, { -9587, 10, -4 }, { -4161, 10, -4 }, { 9848, 10, -4 }, { -8654, 10, -4 }, { -10563, 10, -4 }, { 20093, 10, -4 }, { -20965, 10, -4 }, { 13517, 10, -4 }, { 21536, 10, -4 }, { -17586, 10, -4 }, { 8705, 10, -4 }, { -16199, 10, -4 }, { -6387, 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 "00034D8800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 693939, 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 { 45802, 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 18040723575716019441", "105312 117 18060703913621305199", "10906281 52 17917444119653295249", "11089746 13 17632849833092419720", "12107183 9 18263632984196090314", "12236239 1 18334856143312777354", "12390115 104 18272663363151625779", "12403814 3 17967524701081807807", "12422481 6 17603863390669226996", "12616971 3 18040707096179478162", "12760667 363 9079116661626802765", "12788726 201 17632019641388637936", "13583140 156 16878492471675637695", "13785724 45 17760642565028295482", "14790565 3 18271251516964868905", "1601671 61 18411980269440703264", "18222031 100 11242258475812865659", "18927931 339 10737276931650298849", "200 152 9799692588862535435", "20281389 69 18408038528655241336", "204376 136 18413108330006265519", "20511986 3 18339063982970847432", "20715895 44 18337386041795077300", "21150785 3 16487247798782351485", "21236236 1 18341611568534680031", "21304253 335 18260271841009784940", "21421861 104 18041548141028806274", "22079108 93 16950567709085731576", "23402539 116 18201432606126132260", "23559900 14 18131642179769868974", "25147074 1 18340187653247052399", "293599 30 18342177764897327417", "300161 21 18272365382541438288", "3004659 81 18342458106841844606", "312425 54 15647053733622918217", "335352 9 18411980239871726670", "3472631 163 18341055211165966004", "34934 24 18410569591711390746", "350125 39 18341332314261581755", "3759504 43 18334577970823591051", "5104073 3 18261385711208830978", "59682541 52 15840713959222972413", "59755656 215 18271813372434268206", "6034566 193 18191604127230042380", "7226269 152 18060139846960809344", "7495541 125 12324241689598831574", "960060 61 15913335680299020076" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44255, 10, -2 }, { 1382, 10, -2 }, { 243, 10, -2 }, { 103, 10, -2 }, { 396, 10, -2 }, { 121, 10, -2 }, { -1, 10, -2 }, { -1001, 10, -2 }, { -55, 10, -2 }, { -54, 10, -2 }, { 66, 10, -2 }, { -65, 10, -2 }, { -21, 10, -2 }, { -93, 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 { 994956, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 231, 10, 0 } } } } }, 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 { 1, 32, 36, 25, 2, 31, 37, 28, 14, 21, 6, 3, 33, 12, 24, 13, 4, 29, 19, 10, 23, 8, 5, 35, 11, 16, 7, 30, 22, 20, 9, 15, 34, 17, 26, 18, 38, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 0.03", "11 0.14", "12 -0.14", "13 0.57", "14 0.38", "15 -0.15", "16 -0.15", "17 0.4", "18 -0.15", "19 0.16", "2 0.6", "20 0.16", "21 -0.15", "22 0.16", "23 -0.15", "24 0.15", "25 0.15", "26 0.06", "27 0.15", "28 0.15", "29 0.15", "3 -0.71", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.58", "5 -0.62", "6 -0.62", "7 -0.03", "8 -0.06", "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 { 3, 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 { "9", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 2 3 7 9 11 rings", "6 2 4 7 8 12 14 rings", "6 5 17 18 21 22 23 rings", "6 6 10 15 16 19 20 rings" } } }, count { heavy-atom 23, 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 1 } } }