PC-Compounds ::= { { id { id cid 7997656 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 8, 13, 21, 45, 21, 8, 14, 12, 22, 23, 7, 8, 9, 11, 26, 27, 10, 28, 15, 16, 21, 29, 30, 17, 18, 14, 19, 20, 17, 31, 18, 32, 33, 34, 24, 35, 25, 36, 37, 38, 39, 40, 41, 42, 25, 43, 44 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 6, ltop 7, lbottom 8, right 9, rtop 10, rbottom 28, 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, 43, 44, 45 }, conformers { { x { { 29433, 10, -4 }, { -111, 10, -4 }, { -10258, 10, -4 }, { 25416, 10, -4 }, { -59573, 10, -4 }, { 5455, 10, -4 }, { -433, 10, -4 }, { 19678, 10, -4 }, { -305, 10, -3 }, { -17746, 10, -4 }, { 3082, 10, -4 }, { -45474, 10, -4 }, { 4326, 10, -3 }, { 3911, 10, -3 }, { -24591, 10, -4 }, { -24528, 10, -4 }, { -38535, 10, -4 }, { -3847, 10, -3 }, { 56803, 10, -4 }, { 4888, 10, -3 }, { -3184, 10, -4 }, { -67123, 10, -4 }, { -66688, 10, -4 }, { 66268, 10, -4 }, { 62381, 10, -4 }, { 2985, 10, -4 }, { -11337, 10, -4 }, { 867, 10, -4 }, { -632, 10, -4 }, { 139, 10, -2 }, { -19296, 10, -4 }, { -19182, 10, -4 }, { -43679, 10, -4 }, { -43572, 10, -4 }, { 59911, 10, -4 }, { 45953, 10, -4 }, { -67352, 10, -4 }, { -62911, 10, -4 }, { -77498, 10, -4 }, { -61896, 10, -4 }, { -76961, 10, -4 }, { -67237, 10, -4 }, { 76805, 10, -4 }, { 69885, 10, -4 }, { -423, 10, -3 } }, y { { 6433, 10, -4 }, { 47012, 10, -4 }, { 39022, 10, -4 }, { -11364, 10, -4 }, { -9019, 10, -4 }, { -513, 10, -4 }, { 13141, 10, -4 }, { -28, 10, -2 }, { -10662, 10, -4 }, { -10237, 10, -4 }, { 23905, 10, -4 }, { -9433, 10, -4 }, { -1641, 10, -4 }, { -10843, 10, -4 }, { -13346, 10, -4 }, { -6734, 10, -4 }, { -12942, 10, -4 }, { -6329, 10, -4 }, { 45, 10, -4 }, { -1862, 10, -3 }, { 37199, 10, -4 }, { -1777, 10, -3 }, { 264, 10, -4 }, { -7776, 10, -4 }, { -16992, 10, -4 }, { 16222, 10, -4 }, { 12843, 10, -4 }, { -20514, 10, -4 }, { 20956, 10, -4 }, { 25431, 10, -4 }, { -16067, 10, -4 }, { -4314, 10, -4 }, { -15296, 10, -4 }, { -3672, 10, -4 }, { 7222, 10, -4 }, { -2585, 10, -3 }, { -13806, 10, -4 }, { -27886, 10, -4 }, { -18743, 10, -4 }, { 10119, 10, -4 }, { 179, 10, -3 }, { -3551, 10, -4 }, { -6627, 10, -4 }, { -22988, 10, -4 }, { 5557, 10, -3 } }, z { { 12036, 10, -4 }, { -9946, 10, -4 }, { 8714, 10, -4 }, { -6193, 10, -4 }, { -221, 10, -4 }, { 2253, 10, -4 }, { 5658, 10, -4 }, { 1664, 10, -4 }, { -532, 10, -4 }, { -45, 10, -3 }, { -461, 10, -3 }, { -3, 10, -2 }, { 5637, 10, -4 }, { -4036, 10, -4 }, { 11205, 10, -4 }, { -12032, 10, -4 }, { 11281, 10, -4 }, { -11956, 10, -4 }, { 8941, 10, -4 }, { -10623, 10, -4 }, { -1117, 10, -4 }, { 8521, 10, -4 }, { -8782, 10, -4 }, { 2274, 10, -4 }, { -7384, 10, -4 }, { 15628, 10, -4 }, { 667, 10, -3 }, { -3039, 10, -4 }, { -14493, 10, -4 }, { -5244, 10, -4 }, { 20299, 10, -4 }, { -21181, 10, -4 }, { 20555, 10, -4 }, { -2117, 10, -3 }, { 16471, 10, -4 }, { -18184, 10, -4 }, { 18726, 10, -4 }, { 8691, 10, -4 }, { 5132, 10, -4 }, { -887, 10, -3 }, { -5284, 10, -4 }, { -19032, 10, -4 }, { 4681, 10, -4 }, { -12466, 10, -4 }, { -7494, 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 "007A08D800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 794376, 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 { 40728, 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 { "10688039 33 18410293597281767652", "11578080 2 14925095818981147372", "11646440 116 18408610270459374411", "12107183 9 15837365877787451522", "12166972 35 17749392585036717156", "12236239 1 16989125366059627055", "12516196 113 18409730676929030179", "12788726 201 18187920621585036658", "13383665 225 18266762228949120820", "13533116 47 16343707603991250046", "13540713 4 17986386682351045054", "13583140 156 14404615451143511322", "13685833 64 18342741827205736475", "14251764 18 16486974011501792498", "14508225 48 18410011022445679060", "14840074 17 17917712417976290902", "14955137 171 18338239374640238331", "15021287 119 18271241725167024943", "15081414 286 18339073925161443153", "15131766 46 14259628509914832354", "15183329 4 16298384660693756775", "15198563 99 18336547097217329156", "15849732 13 18060418032430252223", "16087824 20 18194119621858977613", "17357779 13 18341880884158087484", "17980427 23 17560815333415538809", "18006028 8 18409729568827266494", "1813 80 18200610153900501196", "18365409 1 18120653522923365469", "19141452 34 17846493776901188286", "19301676 85 16325421316540247078", "20238998 120 18341892995671099840", "21033648 29 17845920888888777387", "21033650 10 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"Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49664, 10, -2 }, { 1616, 10, -2 }, { 345, 10, -2 }, { 118, 10, -2 }, { 239, 10, -2 }, { 703, 10, -2 }, { -1, 10, -2 }, { -124, 10, -1 }, { 32, 10, -2 }, { 49, 10, -2 }, { 52, 10, -2 }, { 28, 10, -2 }, { -9, 10, -2 }, { 143, 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 { 1055973, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2788, 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, 21, 16, 19, 15, 14, 5, 9, 22, 18, 11, 20, 17, 10, 12, 23, 2, 3, 4, 13, 7, 8, 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 { "35", "1 -0.08", "10 0.03", "11 0.06", "12 0.1", "13 0.04", "14 0.23", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 0.66", "22 0.37", "23 0.37", "24 -0.15", "25 -0.15", "28 0.15", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "43 0.15", "44 0.15", "45 0.5", "5 -0.84", "6 -0.09", "7 0.14", "8 0.33", "9 -0.18" } }, { 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 { 6, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "3 2 3 21 anion", "5 1 4 8 13 14 rings", "6 10 12 15 16 17 18 rings", "6 13 14 19 20 24 25 rings" } } }, count { heavy-atom 25, 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 1 } } }