PC-Compounds ::= { { id { id cid 929524 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 13, 18, 21, 7, 8, 23, 6, 13, 27, 7, 9, 7, 10, 22, 9, 11, 12, 24, 25, 26, 14, 28, 15, 29, 16, 15, 30, 31, 17, 32, 18, 33, 19, 20, 34, 21, 35, 36 }, order { double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 10, bottom 7, below 22, parity counterclockwise, type tetrahedral }, planar { left 16, ltop 13, lbottom 32, right 17, rtop 33, rbottom 18, parity opposite, 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, 33, 34, 35, 36 }, conformers { { x { { 17039, 10, -4 }, { 47339, 10, -4 }, { -29446, 10, -4 }, { 2726, 10, -4 }, { -25757, 10, -4 }, { -9432, 10, -4 }, { -21411, 10, -4 }, { -39654, 10, -4 }, { -37129, 10, -4 }, { -9544, 10, -4 }, { -50549, 10, -4 }, { -45887, 10, -4 }, { 14897, 10, -4 }, { -59163, 10, -4 }, { -56892, 10, -4 }, { 25621, 10, -4 }, { 38143, 10, -4 }, { 49013, 10, -4 }, { 61849, 10, -4 }, { 68749, 10, -4 }, { 59488, 10, -4 }, { -8694, 10, -4 }, { -28136, 10, -4 }, { -9599, 10, -4 }, { -726, 10, -4 }, { -18463, 10, -4 }, { 2089, 10, -4 }, { -52291, 10, -4 }, { -4421, 10, -3 }, { -67788, 10, -4 }, { -63765, 10, -4 }, { 22978, 10, -4 }, { 40458, 10, -4 }, { 6592, 10, -3 }, { 79169, 10, -4 }, { 59927, 10, -4 } }, y { { -24128, 10, -4 }, { 15385, 10, -4 }, { -8077, 10, -4 }, { -8838, 10, -4 }, { -97, 10, -4 }, { -16822, 10, -4 }, { -8243, 10, -4 }, { 766, 10, -4 }, { 5611, 10, -4 }, { -26987, 10, -4 }, { 4818, 10, -4 }, { 15067, 10, -4 }, { -13299, 10, -4 }, { 14236, 10, -4 }, { 1928, 10, -3 }, { -3157, 10, -4 }, { -5711, 10, -4 }, { 3509, 10, -4 }, { 1736, 10, -4 }, { 13483, 10, -4 }, { 2147, 10, -3 }, { -22654, 10, -4 }, { -13488, 10, -4 }, { -219, 10, -2 }, { -33474, 10, -4 }, { -33326, 10, -4 }, { 219, 10, -4 }, { 887, 10, -4 }, { 19048, 10, -4 }, { 17688, 10, -4 }, { 2659, 10, -3 }, { 6191, 10, -4 }, { -15157, 10, -4 }, { -6827, 10, -4 }, { 15834, 10, -4 }, { 31239, 10, -4 } }, z { { -6823, 10, -4 }, { 4335, 10, -4 }, { -9411, 10, -4 }, { 3211, 10, -4 }, { 11004, 10, -4 }, { 2287, 10, -4 }, { 165, 10, -3 }, { -7037, 10, -4 }, { 5767, 10, -4 }, { 13862, 10, -4 }, { -14755, 10, -4 }, { 11363, 10, -4 }, { -1475, 10, -4 }, { -9031, 10, -4 }, { 3795, 10, -4 }, { 71, 10, -3 }, { -3372, 10, -4 }, { -1827, 10, -4 }, { -6071, 10, -4 }, { -2238, 10, -4 }, { 4056, 10, -4 }, { -6991, 10, -4 }, { -17856, 10, -4 }, { 23572, 10, -4 }, { 13553, 10, -4 }, { 13351, 10, -4 }, { 7781, 10, -4 }, { -24707, 10, -4 }, { 21319, 10, -4 }, { -14678, 10, -4 }, { 7976, 10, -4 }, { 555, 10, -3 }, { -8233, 10, -4 }, { -11266, 10, -4 }, { -3858, 10, -4 }, { 8645, 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 "000E2EF400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 294945, 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 { 40703, 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 16226055495620112276", "10014705 185 18410293648594612882", "10319926 262 14707491318066711851", "10740516 88 12462130386794367405", "11089746 13 18343861139449696882", "12403259 118 16298677122592138207", "12596602 18 14129061422026814588", "12633257 1 17240767336733605166", "13103583 49 13334735712953753382", "13402501 40 18408319990889767284", "13540713 4 18264512657501353354", "13551218 46 10665224847686594697", "13631057 29 18336541738063428919", "13668630 136 12175615183628618005", "13690498 29 16987421204857062951", "13862211 1 10015865371087387924", "13955234 65 17752765732345970131", "14123256 34 10087639320952756836", "14251764 30 9151175350607123692", "14528608 73 17989201551580657380", "14556957 393 14979407269444897576", "14950920 106 14201407109216466421", "15183329 4 18201720639644653800", "15188451 53 13695880263490368857", "15348495 7 15792022211483491908", "15716309 27 8286199452803427852", "17780758 139 12179839503086343119", "17870717 6 14476955675968348685", "18335252 98 18342179973566091567", "18608769 82 18340208604819871363", "190975 80 8069738560716266804", "193927 3 11312053266204529223", "19784866 240 11023817388790321299", "20281389 69 18114179735527642444", "20398071 356 8790619121314183976", "21033648 29 17096086871148428207", "21298829 104 18411421666179445005", "21307412 95 12607391197118577981", "21401589 2 18260274057418560067", "21585483 132 13613145209352423028", "21774942 28 17703513186710752080", "22765269 38 18187640280669628349", "22950370 63 8502377741429489790", "23198884 109 17847061069303370333", "23424784 1240 11242511316855310712", "23559900 14 13901606563684687899", "270888 7 18410011013797280313", "2748736 6 18411412943137439216", "2767999 5 18334573546975263932", "2838139 119 18343300349274280612", "2916195 48 18334577936479222171", "3014063 24 7997677676354036681", "312425 54 12324246065653788509", "314194 84 9079107873986487094", "33382 64 7853581210272550628", "351380 3 9583517611814988452", "3663271 9 13118008794481297188", "444735 86 11455625248793329692", "465052 167 8286198362366934080", "5104073 3 17967813851497899554", "5385378 56 17968093071759048218", "543368 44 18342174445700244245", "56616090 284 13326853348485757015", "5718773 13 9078816477899696929", "59682541 52 16415477121523572788", "5969126 39 18122906692778726719", "77188 2 17326325533249368202", "7970288 3 9799399023474453797" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40549, 10, -2 }, { 1825, 10, -2 }, { 238, 10, -2 }, { 111, 10, -2 }, { 1502, 10, -2 }, { 69, 10, -2 }, { 0, 10, 0 }, { -1546, 10, -2 }, { 24, 10, -1 }, { 25, 10, -2 }, { -58, 10, -2 }, { -132, 10, -2 }, { 5, 10, -2 }, { 45, 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 { 882493, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 223, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 10, 9, 14, 13, 7, 2, 4, 5, 8, 3, 12, 15, 11, 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 { "31", "1 -0.57", "11 -0.15", "12 -0.15", "13 0.62", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.11", "18 0.09", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.01", "23 0.27", "27 0.37", "28 0.15", "29 0.15", "3 0.03", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.73", "5 -0.57", "6 0.48", "7 0.01", "8 -0.15", "9 0.23" } }, { 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 { 5, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "3 3 5 7 cation", "5 2 18 19 20 21 rings", "5 3 5 7 8 9 rings", "6 8 9 11 12 14 15 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }