PC-Compounds ::= { { id { id cid 2172366 }, 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 }, element { cl, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 16, 10, 25, 13, 26, 20, 24, 42, 24, 12, 20, 31, 27, 11, 14, 15, 11, 13, 28, 17, 19, 16, 16, 29, 18, 30, 21, 24, 20, 27, 22, 32, 23, 33, 23, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, double, single, single, double, single, single, single, triple, double, single, single, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 9, lbottom 30, right 18, rtop 20, rbottom 27, parity same, 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, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 5066, 10, -3 }, { 49681, 10, -4 }, { 62674, 10, -4 }, { -1598, 10, -3 }, { -54437, 10, -4 }, { -35292, 10, -4 }, { -2597, 10, -3 }, { 8, 10, -2 }, { 23238, 10, -4 }, { 43167, 10, -4 }, { 29872, 10, -4 }, { -3961, 10, -3 }, { 4967, 10, -3 }, { 29577, 10, -4 }, { 9214, 10, -4 }, { 42875, 10, -4 }, { -49216, 10, -4 }, { -1566, 10, -4 }, { -43563, 10, -4 }, { -15124, 10, -4 }, { -62772, 10, -4 }, { -5712, 10, -3 }, { -66724, 10, -4 }, { -45431, 10, -4 }, { 48937, 10, -4 }, { 72674, 10, -4 }, { -234, 10, -4 }, { 24859, 10, -4 }, { 24253, 10, -4 }, { 8179, 10, -4 }, { -23823, 10, -4 }, { -36865, 10, -4 }, { -7051, 10, -3 }, { -60216, 10, -4 }, { -77279, 10, -4 }, { 53277, 10, -4 }, { 38551, 10, -4 }, { 54664, 10, -4 }, { 72363, 10, -4 }, { 71413, 10, -4 }, { 8245, 10, -3 }, { -51819, 10, -4 } }, y { { -7598, 10, -4 }, { 7371, 10, -4 }, { 4153, 10, -4 }, { -22217, 10, -4 }, { 28017, 10, -4 }, { 21706, 10, -4 }, { -1785, 10, -4 }, { 20738, 10, -4 }, { -7676, 10, -4 }, { 1882, 10, -4 }, { -2089, 10, -4 }, { -4604, 10, -4 }, { 218, 10, -4 }, { -9387, 10, -4 }, { -11861, 10, -4 }, { -5418, 10, -4 }, { 5194, 10, -4 }, { -4053, 10, -4 }, { -17448, 10, -4 }, { -10425, 10, -4 }, { 2146, 10, -4 }, { -20493, 10, -4 }, { -10697, 10, -4 }, { 18709, 10, -4 }, { 2154, 10, -3 }, { -5541, 10, -4 }, { 9619, 10, -4 }, { -782, 10, -4 }, { -13788, 10, -4 }, { -22253, 10, -4 }, { 7754, 10, -4 }, { -25638, 10, -4 }, { 9506, 10, -4 }, { -30491, 10, -4 }, { -13082, 10, -4 }, { 26537, 10, -4 }, { 24713, 10, -4 }, { 24386, 10, -4 }, { -8137, 10, -4 }, { -14558, 10, -4 }, { -1179, 10, -4 }, { 37083, 10, -4 } }, z { { 28327, 10, -4 }, { -2058, 10, -3 }, { 3521, 10, -4 }, { -5474, 10, -4 }, { 1133, 10, -4 }, { 11637, 10, -4 }, { 6, 10, -4 }, { 7115, 10, -4 }, { -557, 10, -4 }, { -9946, 10, -4 }, { -11373, 10, -4 }, { -1171, 10, -4 }, { 2282, 10, -4 }, { 11655, 10, -4 }, { -2068, 10, -4 }, { 13084, 10, -4 }, { 1347, 10, -4 }, { 46, 10, -4 }, { -4913, 10, -4 }, { -2134, 10, -4 }, { 122, 10, -4 }, { -614, 10, -3 }, { -3621, 10, -4 }, { 5283, 10, -4 }, { -22022, 10, -4 }, { 492, 10, -4 }, { 395, 10, -3 }, { -20934, 10, -4 }, { 20057, 10, -4 }, { -5106, 10, -4 }, { 2731, 10, -4 }, { -7053, 10, -4 }, { 2145, 10, -4 }, { -9047, 10, -4 }, { -4545, 10, -4 }, { -13304, 10, -4 }, { -23391, 10, -4 }, { -30892, 10, -4 }, { -10137, 10, -4 }, { 6563, 10, -4 }, { 2721, 10, -4 }, { 3816, 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 "002125CE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1057723, 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 { 50812, 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 { "10411042 1 18054502789413523783", "10595046 47 18334296491672972591", "10638233 991 18113904895922210524", "10912923 1 18113335319039823491", "11315181 36 18187364350901995363", "12107183 9 17760361090130017659", "12236239 1 18260828203000136818", "12403259 415 17131830967317021859", "12596602 18 17458628934590507603", "12616971 3 17822009765952615665", "13533116 47 16660636341892332554", "13782708 43 16629702651612415380", "14294032 229 18194126218316736624", "14856354 85 18341054116213400391", "15183329 4 18040152924437739575", "15419008 47 17203326714902299233", "17844677 252 18060702818299019537", "19377110 9 18113896044083939763", "19489759 90 18342175566407120699", "20511986 3 18188477008670277737", "21033648 29 16702006561988202659", "21033650 10 18194711205377231357", "21236236 1 18342738494980358567", "21267235 1 18271527602754297503", "21344244 78 17677590044249772664", "21792961 116 16630535004059396838", "2303208 19 16917356952079717647", "23081809 10 18186801378803850571", "23522609 53 18115610187170971917", "23559900 14 16988558017758663954", "23569914 152 15189119016323495525", "3004659 81 18333448742691321938", "335352 9 18343295969525925365", "3411729 13 17984971855256759016", "34797466 226 17131835407980844536", "350125 39 18413109477110556721", "397830 11 16557610018678092915", "4325135 7 18333168358034684207", "5104073 3 16878510167304881544" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51821, 10, -2 }, { 1932, 10, -2 }, { 217, 10, -2 }, { 158, 10, -2 }, { 196, 10, -2 }, { 113, 10, -2 }, { -34, 10, -2 }, { 38, 10, -2 }, { 51, 10, -2 }, { 243, 10, -2 }, { 12, 10, -2 }, { -315, 10, -2 }, { 24, 10, -2 }, { -348, 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 { 1100358, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2889, 10, -1 } } } } }, 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 "2012.02.08" }, value ivec { 1, 24, 57, 73, 66, 78, 33, 34, 45, 48, 41, 28, 50, 70, 52, 59, 56, 27, 71, 17, 38, 61, 16, 47, 63, 49, 72, 35, 39, 51, 32, 40, 19, 46, 21, 55, 30, 36, 65, 14, 62, 53, 76, 3, 75, 60, 2, 77, 67, 25, 58, 31, 29, 44, 20, 37, 54, 9, 42, 15, 68, 13, 10, 11, 22, 43, 5, 8, 74, 23, 18, 6, 12, 4, 69, 64, 7, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.18", "10 0.08", "11 -0.15", "12 0.12", "13 0.08", "14 -0.15", "15 -0.18", "16 0.18", "17 0.09", "18 0.08", "19 -0.15", "2 -0.36", "20 0.62", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.63", "25 0.28", "26 0.28", "27 0.49", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.57", "42 0.5", "5 -0.65", "6 -0.57", "7 -0.55", "8 -0.56", "9 0.03" } }, { 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 { 7, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "3 5 6 24 anion", "6 12 17 19 21 22 23 rings", "6 9 10 11 13 14 16 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }