PC-Compounds ::= { { id { id cid 11258242 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { o, o, o, n, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 12, 24, 30, 61, 24, 25, 56, 6, 7, 9, 10, 8, 31, 32, 11, 13, 12, 33, 34, 35, 36, 37, 38, 39, 40, 12, 14, 15, 41, 42, 43, 44, 16, 45, 17, 18, 46, 47, 48, 19, 49, 20, 50, 21, 51, 22, 23, 24, 52, 53, 54, 55, 26, 27, 28, 57, 29, 58, 30, 59, 30, 60 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 13, ltop 7, lbottom 41, right 15, rtop 45, rbottom 16, parity opposite, type planar }, planar { left 16, ltop 15, lbottom 17, right 18, rtop 49, rbottom 19, parity opposite, type planar }, planar { left 19, ltop 18, lbottom 50, right 20, rtop 51, rbottom 21, parity opposite, type planar }, planar { left 21, ltop 20, lbottom 23, right 22, rtop 52, rbottom 24, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -83325, 10, -4 }, { 53654, 10, -4 }, { 106617, 10, -4 }, { 53064, 10, -4 }, { -682, 10, -2 }, { -82076, 10, -4 }, { -59174, 10, -4 }, { -88136, 10, -4 }, { -69807, 10, -4 }, { -62536, 10, -4 }, { -63951, 10, -4 }, { -78807, 10, -4 }, { -44925, 10, -4 }, { -55878, 10, -4 }, { -35613, 10, -4 }, { -21148, 10, -4 }, { -16078, 10, -4 }, { -12163, 10, -4 }, { 2275, 10, -4 }, { 10197, 10, -4 }, { 24727, 10, -4 }, { 32854, 10, -4 }, { 30473, 10, -4 }, { 47728, 10, -4 }, { 6673, 10, -3 }, { 70251, 10, -4 }, { 7629, 10, -3 }, { 83721, 10, -4 }, { 89759, 10, -4 }, { 93475, 10, -4 }, { -81147, 10, -4 }, { -88991, 10, -4 }, { -90373, 10, -4 }, { -97519, 10, -4 }, { -73249, 10, -4 }, { -60351, 10, -4 }, { -77061, 10, -4 }, { -69635, 10, -4 }, { -53217, 10, -4 }, { -60506, 10, -4 }, { -421, 10, -2 }, { -53842, 10, -4 }, { -61279, 10, -4 }, { -46529, 10, -4 }, { -38571, 10, -4 }, { -5341, 10, -4 }, { -18781, 10, -4 }, { -20668, 10, -4 }, { -16047, 10, -4 }, { 701, 10, -3 }, { 5766, 10, -4 }, { 28526, 10, -4 }, { 22914, 10, -4 }, { 3416, 10, -3 }, { 38507, 10, -4 }, { 46601, 10, -4 }, { 62735, 10, -4 }, { 74213, 10, -4 }, { 86485, 10, -4 }, { 97322, 10, -4 }, { 107361, 10, -4 } }, y { { -17025, 10, -4 }, { -20892, 10, -4 }, { 16268, 10, -4 }, { 1854, 10, -4 }, { 15026, 10, -4 }, { 8686, 10, -4 }, { 5246, 10, -4 }, { 2775, 10, -4 }, { 28111, 10, -4 }, { 18537, 10, -4 }, { -5204, 10, -4 }, { -7378, 10, -4 }, { 8036, 10, -4 }, { -15216, 10, -4 }, { -1569, 10, -4 }, { 455, 10, -4 }, { 14689, 10, -4 }, { -9563, 10, -4 }, { -8622, 10, -4 }, { -19412, 10, -4 }, { -19017, 10, -4 }, { -10855, 10, -4 }, { -29085, 10, -4 }, { -10542, 10, -4 }, { 5534, 10, -4 }, { 18484, 10, -4 }, { -3896, 10, -4 }, { 22111, 10, -4 }, { -27, 10, -3 }, { 12734, 10, -4 }, { 708, 10, -4 }, { 16092, 10, -4 }, { 10411, 10, -4 }, { -2256, 10, -4 }, { 26233, 10, -4 }, { 33602, 10, -4 }, { 34796, 10, -4 }, { 24661, 10, -4 }, { 24264, 10, -4 }, { 9492, 10, -4 }, { 18492, 10, -4 }, { -2413, 10, -3 }, { -1847, 10, -3 }, { -11119, 10, -4 }, { -1196, 10, -3 }, { 16098, 10, -4 }, { 19422, 10, -4 }, { 20456, 10, -4 }, { -19753, 10, -4 }, { 1109, 10, -4 }, { -29348, 10, -4 }, { -3632, 10, -4 }, { -32553, 10, -4 }, { -37896, 10, -4 }, { -24854, 10, -4 }, { 9318, 10, -4 }, { 25864, 10, -4 }, { -1412, 10, -3 }, { 32274, 10, -4 }, { -7607, 10, -4 }, { 25611, 10, -4 } }, z { { 15283, 10, -4 }, { -2948, 10, -4 }, { 3121, 10, -4 }, { 3016, 10, -4 }, { -693, 10, -3 }, { -9469, 10, -4 }, { 88, 10, -3 }, { 3072, 10, -4 }, { 111, 10, -3 }, { -2092, 10, -3 }, { 8051, 10, -4 }, { 9099, 10, -4 }, { 109, 10, -4 }, { 15927, 10, -4 }, { -1048, 10, -4 }, { -1925, 10, -4 }, { -1641, 10, -4 }, { -3082, 10, -4 }, { -4016, 10, -4 }, { -5143, 10, -4 }, { -6059, 10, -4 }, { 921, 10, -4 }, { -15668, 10, -4 }, { -103, 10, -4 }, { 3038, 10, -4 }, { 6452, 10, -4 }, { -354, 10, -4 }, { 6474, 10, -4 }, { -331, 10, -4 }, { 3084, 10, -4 }, { -16979, 10, -4 }, { -13687, 10, -4 }, { 10583, 10, -4 }, { 473, 10, -4 }, { 11339, 10, -4 }, { 183, 10, -3 }, { -3668, 10, -4 }, { -26607, 10, -4 }, { -20278, 10, -4 }, { -26774, 10, -4 }, { 819, 10, -4 }, { 9913, 10, -4 }, { 24896, 10, -4 }, { 19836, 10, -4 }, { -2258, 10, -4 }, { -2774, 10, -4 }, { 7875, 10, -4 }, { -9763, 10, -4 }, { -3324, 10, -4 }, { -3793, 10, -4 }, { -5533, 10, -4 }, { 7812, 10, -4 }, { -22822, 10, -4 }, { -10309, 10, -4 }, { -21789, 10, -4 }, { 5497, 10, -4 }, { 911, 10, -3 }, { -3146, 10, -4 }, { 9155, 10, -4 }, { -2987, 10, -4 }, { 5719, 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 "00ABC98200000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 916077, 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 { 45671, 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 18334856121600843306", "106641 1 18187648024205824346", "10835480 77 18337671911124270109", "11315181 36 18271806792887216225", "11409948 8 18337116769400788203", "12098696 120 18272931640178937600", "12559415 43 18201145625482345000", "12728208 25 13695863714834340096", "12758862 56 9439396909233155814", "14216079 64 7853577911863988232", "14428016 86 18273497867155469494", "14856354 85 14548725215535541453", "150020 25 18409170978387151734", "15289351 153 18270678667828442944", "15350500 16 14418131824829694422", "15419008 91 18115300073588870797", 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"636775 72 18337390423448274189", "6438161 24 8646767799080532062", "67123 10 18411981364688726315", "9663363 56 17967534589531385563", "9937071 3 8574715698532915156", "9953998 17 17967814968252484867" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5948, 10, -1 }, { 3876, 10, -2 }, { 261, 10, -2 }, { 116, 10, -2 }, { 3609, 10, -2 }, { 2, 10, -2 }, { 18, 10, -2 }, { -1919, 10, -2 }, { -683, 10, -2 }, { 134, 10, -2 }, { 4, 10, -1 }, { -216, 10, -2 }, { 19, 10, -2 }, { 415, 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 { 1239295, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3373, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 5, 9, 7, 4, 15, 2, 14, 3, 16, 8, 11, 12, 1, 10, 13, 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 { "39", "1 -0.57", "11 -0.12", "12 0.49", "13 -0.15", "14 0.14", "15 -0.15", "16 -0.14", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.14", "22 -0.14", "23 0.14", "24 0.62", "25 0.12", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.53", "30 0.08", "4 -0.55", "41 0.15", "45 0.15", "49 0.15", "5 0.14", "50 0.15", "51 0.15", "52 0.15", "56 0.37", "57 0.15", "58 0.15", "59 0.15", "60 0.15", "61 0.45", "7 -0.14", "8 0.06" } }, { 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 { 76, 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 { "9", "1 1 acceptor", "1 17 hydrophobe", "1 2 acceptor", "1 23 hydrophobe", "1 3 donor", "1 4 donor", "3 5 9 10 hydrophobe", "6 25 26 27 28 29 30 rings", "6 5 6 7 8 11 12 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }