PC-Compound ::= { id { id cid 5658081 }, 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 }, element { o, o, o, n, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 8, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 28 }, aid2 { 10, 16, 11, 16, 24, 5, 7, 19, 20, 7, 20, 9, 24, 43, 28, 11, 13, 14, 13, 15, 17, 29, 15, 30, 31, 32, 33, 23, 34, 20, 21, 22, 24, 35, 36, 25, 37, 26, 38, 28, 39, 27, 40, 27, 41, 42, 44 }, order { single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 9, ltop -1, lbottom 8, right 28, rtop 23, rbottom 44, parity same, type planar }, planar { left 17, ltop 12, lbottom 34, right 23, rtop 39, rbottom 28, 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 }, conformers { { x { { 31623, 10, -4 }, { 54272, 10, -4 }, { -42927, 10, -4 }, { -33849, 10, -4 }, { -22055, 10, -4 }, { -39467, 10, -4 }, { -44464, 10, -4 }, { -20296, 10, -4 }, { -17163, 10, -4 }, { 33229, 10, -4 }, { 46161, 10, -4 }, { 2707, 10, -3 }, { 23371, 10, -4 }, { 49949, 10, -4 }, { 40157, 10, -4 }, { 44998, 10, -4 }, { 16909, 10, -4 }, { -17189, 10, -4 }, { -35102, 10, -4 }, { -26069, 10, -4 }, { -3539, 10, -4 }, { -22157, 10, -4 }, { 3681, 10, -4 }, { -33534, 10, -4 }, { 5105, 10, -4 }, { -13512, 10, -4 }, { 119, 10, -4 }, { -5323, 10, -4 }, { 13383, 10, -4 }, { 60147, 10, -4 }, { 42912, 10, -4 }, { 48639, 10, -4 }, { 44652, 10, -4 }, { 20767, 10, -4 }, { -27664, 10, -4 }, { -45025, 10, -4 }, { 688, 10, -4 }, { -32727, 10, -4 }, { -588, 10, -4 }, { 15719, 10, -4 }, { -1739, 10, -3 }, { 6851, 10, -4 }, { -12989, 10, -4 }, { -1411, 10, -4 } }, y { { -12399, 10, -4 }, { -9441, 10, -4 }, { 31029, 10, -4 }, { 1659, 10, -4 }, { -4421, 10, -4 }, { -16163, 10, -4 }, { -4751, 10, -4 }, { 29935, 10, -4 }, { 3987, 10, -3 }, { -862, 10, -4 }, { 827, 10, -4 }, { 19553, 10, -4 }, { 8403, 10, -4 }, { 11872, 10, -4 }, { 21405, 10, -4 }, { -1778, 10, -3 }, { 29742, 10, -4 }, { -26317, 10, -4 }, { 14882, 10, -4 }, { -15656, 10, -4 }, { -25288, 10, -4 }, { -37767, 10, -4 }, { 27649, 10, -4 }, { 26096, 10, -4 }, { -35666, 10, -4 }, { -48145, 10, -4 }, { -47093, 10, -4 }, { 38828, 10, -4 }, { 6737, 10, -4 }, { 1316, 10, -3 }, { 30184, 10, -4 }, { -1899, 10, -3 }, { -27631, 10, -4 }, { 39568, 10, -4 }, { 15597, 10, -4 }, { 1552, 10, -3 }, { -16539, 10, -4 }, { -3888, 10, -3 }, { 17928, 10, -4 }, { -34855, 10, -4 }, { -57046, 10, -4 }, { -55173, 10, -4 }, { 25729, 10, -4 }, { 46619, 10, -4 } }, z { { -13065, 10, -4 }, { -5378, 10, -4 }, { 1781, 10, -4 }, { -8391, 10, -4 }, { -7472, 10, -4 }, { 996, 10, -4 }, { -3587, 10, -4 }, { -3175, 10, -4 }, { 5452, 10, -4 }, { -6028, 10, -4 }, { -1639, 10, -4 }, { 4077, 10, -4 }, { -3311, 10, -4 }, { 5711, 10, -4 }, { 8602, 10, -4 }, { -12618, 10, -4 }, { 7247, 10, -4 }, { 2107, 10, -4 }, { -14445, 10, -4 }, { -1473, 10, -4 }, { -653, 10, -4 }, { 8367, 10, -4 }, { 7004, 10, -4 }, { -441, 10, -3 }, { 2829, 10, -4 }, { 11849, 10, -4 }, { 9081, 10, -4 }, { 10541, 10, -4 }, { -7165, 10, -4 }, { 9156, 10, -4 }, { 14396, 10, -4 }, { -22884, 10, -4 }, { -7822, 10, -4 }, { 9884, 10, -4 }, { -22456, 10, -4 }, { -19043, 10, -4 }, { -5524, 10, -4 }, { 10655, 10, -4 }, { 4881, 10, -4 }, { 677, 10, -4 }, { 16718, 10, -4 }, { 11793, 10, -4 }, { -8808, 10, -4 }, { 17276, 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 "005655E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 723661, 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 { 50909, 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 { "108634 29 18413673513352873318", "1100329 8 17546448873678970982", "11828532 37 17682110329319114531", "12712778 12 18336246999804806170", "13122387 1 18411696556506196649", "13402501 40 18341047535674006477", "13941206 138 18191312567543286166", "14114211 68 17757583792055368871", "14251757 17 18412544340406832938", "14251757 5 18337408122606684772", "14363568 33 17185609446783991568", "14725015 67 18339630209630861665", "14931854 50 18196367018264925381", "150020 26 17623010513809384944", "15322534 239 18195532493318591566", "15351339 4 18193270793748064810", "16719943 64 18337386054911847338", "17627616 140 17832425297842353483", "19930381 70 16535383623156089923", "20764821 26 18338792329898670304", "22113638 7 14519176282060563651", "437795 70 17050504250003291662", "437795 96 17909254025368887664", "474144 1 17753882823126519834", "508706 21 18264201594388867326", "5282940 2 17689155608549099929", "5309563 4 17040354086461061291", "54324442 115 18412834594392252718" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52873, 10, -2 }, { 98, 10, -1 }, { 725, 10, -2 }, { 112, 10, -2 }, { 739, 10, -2 }, { 21, 10, -1 }, { 1, 10, -1 }, { -76, 10, -2 }, { 184, 10, -2 }, { -588, 10, -2 }, { -279, 10, -2 }, { 16, 10, -2 }, { 13, 10, -2 }, { 261, 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 { 1155504, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2878, 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 "2012.02.08" }, value ivec { 1, 47, 69, 17, 8, 71, 68, 12, 60, 7, 33, 57, 21, 63, 22, 62, 66, 37, 30, 28, 51, 55, 49, 26, 43, 48, 20, 24, 59, 19, 53, 41, 70, 50, 72, 25, 34, 67, 15, 13, 65, 44, 31, 14, 27, 52, 38, 58, 42, 54, 64, 10, 32, 23, 40, 73, 5, 39, 45, 56, 36, 18, 6, 61, 74, 35, 9, 4, 11, 46, 16, 3, 29, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "40", "1 -0.36", "10 0.08", "11 0.08", "12 0.03", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.56", "17 -0.18", "18 0.05", "19 0.32", "2 -0.36", "20 0.46", "21 -0.15", "22 -0.15", "23 -0.14", "24 0.57", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.38", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.58", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.06", "5 -0.71", "6 -0.23", "7 -0.42", "8 -0.37", "9 -0.51" } }, { 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 { 76, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 8 donor", "1 9 acceptor", "3 5 6 20 cation", "5 1 2 10 11 16 rings", "5 4 5 6 7 20 rings", "6 10 11 12 13 14 15 rings", "6 18 21 22 25 26 27 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }