PC-Compounds ::= { { id { id cid 54705717 }, 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, 37, 38, 39, 40, 41, 42, 43 }, element { o, o, n, c, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 13, 15, 40, 4, 8, 13, 5, 6, 7, 9, 10, 23, 24, 11, 25, 26, 9, 12, 16, 11, 27, 28, 29, 30, 15, 18, 14, 15, 17, 19, 31, 20, 32, 33, 19, 34, 35, 21, 36, 37, 22, 38, 39, 41, 42, 43 }, order { double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, 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, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { -1138, 10, -3 }, { -22765, 10, -4 }, { 4766, 10, -4 }, { 1616, 10, -3 }, { 26845, 10, -4 }, { 16987, 10, -4 }, { 40769, 10, -4 }, { 8292, 10, -4 }, { 21918, 10, -4 }, { 31667, 10, -4 }, { 40919, 10, -4 }, { -365, 10, -4 }, { -8495, 10, -4 }, { -1836, 10, -3 }, { -14392, 10, -4 }, { 27437, 10, -4 }, { -32454, 10, -4 }, { 5253, 10, -4 }, { 18961, 10, -4 }, { -38955, 10, -4 }, { -53153, 10, -4 }, { -59656, 10, -4 }, { 11445, 10, -4 }, { 12541, 10, -4 }, { 4568, 10, -3 }, { 46504, 10, -4 }, { 32353, 10, -4 }, { 35129, 10, -4 }, { 37688, 10, -4 }, { 51171, 10, -4 }, { 38053, 10, -4 }, { -3239, 10, -3 }, { -38605, 10, -4 }, { -947, 10, -4 }, { 23151, 10, -4 }, { -3928, 10, -3 }, { -33074, 10, -4 }, { -5295, 10, -3 }, { -59281, 10, -4 }, { -31945, 10, -4 }, { -60292, 10, -4 }, { -69803, 10, -4 }, { -53957, 10, -4 } }, y { { -19702, 10, -4 }, { 27362, 10, -4 }, { -4232, 10, -4 }, { -11896, 10, -4 }, { -3491, 10, -4 }, { -2675, 10, -3 }, { -8513, 10, -4 }, { 8938, 10, -4 }, { 9824, 10, -4 }, { -31218, 10, -4 }, { -23675, 10, -4 }, { 19821, 10, -4 }, { -7925, 10, -4 }, { 3578, 10, -4 }, { 16425, 10, -4 }, { 22589, 10, -4 }, { -899, 10, -4 }, { 32432, 10, -4 }, { 33776, 10, -4 }, { -6857, 10, -4 }, { -11636, 10, -4 }, { -1795, 10, -3 }, { -30315, 10, -4 }, { -31319, 10, -4 }, { -3328, 10, -4 }, { -6329, 10, -4 }, { -42007, 10, -4 }, { -2948, 10, -3 }, { -25664, 10, -4 }, { -27433, 10, -4 }, { 23855, 10, -4 }, { -8293, 10, -4 }, { 7328, 10, -4 }, { 41361, 10, -4 }, { 43669, 10, -4 }, { 658, 10, -4 }, { -15289, 10, -4 }, { -18983, 10, -4 }, { -3202, 10, -4 }, { 24374, 10, -4 }, { -10784, 10, -4 }, { -21274, 10, -4 }, { -26645, 10, -4 } }, z { { 6035, 10, -4 }, { 3698, 10, -4 }, { 2253, 10, -4 }, { 1243, 10, -4 }, { -1542, 10, -4 }, { 2478, 10, -4 }, { -3348, 10, -4 }, { 393, 10, -4 }, { -1993, 10, -4 }, { 3733, 10, -4 }, { -5955, 10, -4 }, { 742, 10, -4 }, { 4629, 10, -4 }, { 52, 10, -2 }, { 3362, 10, -4 }, { -4163, 10, -4 }, { 7973, 10, -4 }, { -1425, 10, -4 }, { -3837, 10, -4 }, { -4458, 10, -4 }, { -1404, 10, -4 }, { -13612, 10, -4 }, { 11222, 10, -4 }, { -6443, 10, -4 }, { -11658, 10, -4 }, { 5743, 10, -4 }, { 1934, 10, -4 }, { 14005, 10, -4 }, { -16255, 10, -4 }, { -5029, 10, -4 }, { -6069, 10, -4 }, { 1609, 10, -3 }, { 11772, 10, -4 }, { -1279, 10, -4 }, { -5506, 10, -4 }, { -12451, 10, -4 }, { -827, 10, -3 }, { 6731, 10, -4 }, { 1986, 10, -4 }, { 4606, 10, -4 }, { -21863, 10, -4 }, { -11209, 10, -4 }, { -17041, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342BE3500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 401277, 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 { 3583, 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 { "10319926 262 17544171803132837578", "10411042 1 18337672988549813698", "10622 236 17844506985914300263", "10693767 8 18201448003726684262", "10967382 1 18337118938168952168", "1100329 8 18265612259512709890", "11471102 20 18336546139612940917", "11680986 33 18263092178370710913", "12107183 9 18198352754420282873", "12236239 1 17988934413980273587", "12553582 1 18264502701776892250", "12730499 353 18118970436876608467", "13009979 54 17988657246106700875", "13140716 1 18050296056785539936", "138480 1 18409735062375527984", "13911987 19 17829904478827128693", "14576447 43 18412824689817496087", "14767858 380 18262819423058735678", "14790565 3 17329441540897218160", "15042514 8 17833271917543108314", "15196674 1 18265620875285287618", "16945 1 18336840774248270344", "17492 89 18411700985140146935", "19141452 34 17982175508938822257", "20028762 73 18201997741918162695", "20510252 161 17475514972298393856", "20645477 70 18262233447432068939", "20775438 99 17909804846525283743", "21267235 1 18339373984429702746", "21285901 2 17750499828096457405", "221357 26 18335127688620570599", "221490 88 18335427880489665915", "2334 1 17761503886031760504", "23402539 116 18268709420131915278", "23559900 14 18337109093549963497", "23622692 118 18342455911490713525", "25147074 1 18129959931121286705", "2748010 2 18264770948243768528", "3091708 16 9213756232672011800", "335352 9 17904489497556099452", "352729 6 17832437757985844296", "46194498 28 17750504269308601141", "59682541 52 18195782242400581191", "59755656 215 18337674230269797780", "70251023 43 18409166593700231619", "7164475 11 18412543202441335973", "7364860 26 18338804510884916152", "7471813 234 18341606010392902663", "9709674 26 18335989730905274171" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43603, 10, -2 }, { 879, 10, -2 }, { 411, 10, -2 }, { 83, 10, -2 }, { 1256, 10, -2 }, { 154, 10, -2 }, { 9, 10, -2 }, { -724, 10, -2 }, { 286, 10, -2 }, { -323, 10, -2 }, { 21, 10, -2 }, { 55, 10, -2 }, { -19, 10, -2 }, { -97, 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 { 961221, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2354, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 5, 6, 7, 8, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.57", "12 0.03", "13 0.56", "14 -0.12", "15 0.05", "16 -0.15", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.53", "3 0.29", "31 0.15", "34 0.15", "35 0.15", "4 -0.33", "40 0.45", "5 -0.18", "6 0.18", "7 0.18", "8 -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 { 38, 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 { "7", "1 1 acceptor", "1 2 donor", "1 22 hydrophobe", "5 3 4 5 8 9 rings", "6 3 8 12 13 14 15 rings", "6 4 5 6 7 10 11 rings", "6 8 9 12 16 18 19 rings" } } }, count { heavy-atom 22, 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 3 } } }