PC-Compounds ::= { { id { id cid 21389 }, 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 }, element { 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 26, 8, 10, 35, 9, 11, 36, 10, 12, 11, 13, 18, 26, 45, 19, 26, 46, 12, 27, 28, 13, 29, 30, 14, 15, 31, 32, 33, 34, 16, 20, 17, 21, 18, 37, 19, 38, 22, 23, 24, 39, 25, 40, 24, 41, 25, 42, 43, 44 }, order { double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -7164, 10, -4 }, { -68287, 10, -4 }, { 70417, 10, -4 }, { -49464, 10, -4 }, { 6163, 10, -3 }, { -10639, 10, -4 }, { 10907, 10, -4 }, { -73866, 10, -4 }, { 8233, 10, -3 }, { -54636, 10, -4 }, { 59318, 10, -4 }, { -61208, 10, -4 }, { 76495, 10, -4 }, { -46372, 10, -4 }, { 45836, 10, -4 }, { -32469, 10, -4 }, { 3484, 10, -3 }, { -24547, 10, -4 }, { 22064, 10, -4 }, { -52355, 10, -4 }, { 43902, 10, -4 }, { -30531, 10, -4 }, { 19976, 10, -4 }, { -44435, 10, -4 }, { 30972, 10, -4 }, { -2714, 10, -4 }, { -79832, 10, -4 }, { -80045, 10, -4 }, { 88277, 10, -4 }, { 88476, 10, -4 }, { -60856, 10, -4 }, { -60792, 10, -4 }, { 79682, 10, -4 }, { 79721, 10, -4 }, { -74104, 10, -4 }, { 70722, 10, -4 }, { -28306, 10, -4 }, { 36149, 10, -4 }, { -63119, 10, -4 }, { 52144, 10, -4 }, { -24482, 10, -4 }, { 10326, 10, -4 }, { -49088, 10, -4 }, { 29474, 10, -4 }, { -5552, 10, -4 }, { 1311, 10, -3 } }, y { { 8196, 10, -4 }, { 5692, 10, -4 }, { 7798, 10, -4 }, { 18297, 10, -4 }, { -13082, 10, -4 }, { -14973, 10, -4 }, { -6648, 10, -4 }, { 1888, 10, -3 }, { -148, 10, -4 }, { 624, 10, -3 }, { -167, 10, -4 }, { 27492, 10, -4 }, { -14303, 10, -4 }, { -5725, 10, -4 }, { 528, 10, -3 }, { -4606, 10, -4 }, { -3301, 10, -4 }, { -16087, 10, -4 }, { 2052, 10, -4 }, { -18326, 10, -4 }, { 19096, 10, -4 }, { -28687, 10, -4 }, { 15745, 10, -4 }, { -29808, 10, -4 }, { 24328, 10, -4 }, { -3236, 10, -4 }, { 20639, 10, -4 }, { 20667, 10, -4 }, { 1671, 10, -4 }, { 175, 10, -3 }, { 33817, 10, -4 }, { 33991, 10, -4 }, { -19785, 10, -4 }, { -19953, 10, -4 }, { -2586, 10, -4 }, { 17911, 10, -4 }, { 5353, 10, -4 }, { -14092, 10, -4 }, { -19687, 10, -4 }, { 26152, 10, -4 }, { -3772, 10, -3 }, { 20585, 10, -4 }, { -39622, 10, -4 }, { 35087, 10, -4 }, { -23779, 10, -4 }, { -16576, 10, -4 } }, z { { -35, 10, -4 }, { 17, 10, -4 }, { 13, 10, -4 }, { -4, 10, -4 }, { 8, 10, -4 }, { -14, 10, -4 }, { -19, 10, -4 }, { 88, 10, -4 }, { 95, 10, -4 }, { 5, 10, -4 }, { 6, 10, -4 }, { -4, 10, -3 }, { -24, 10, -4 }, { 7, 10, -4 }, { 0, 10, 0 }, { -1, 10, -3 }, { -11, 10, -4 }, { -16, 10, -4 }, { -24, 10, -4 }, { 17, 10, -4 }, { -2, 10, -4 }, { -5, 10, -4 }, { -26, 10, -4 }, { 11, 10, -4 }, { -15, 10, -4 }, { -23, 10, -4 }, { 9086, 10, -4 }, { -8759, 10, -4 }, { 9093, 10, -4 }, { -8752, 10, -4 }, { -8975, 10, -4 }, { 8764, 10, -4 }, { -8953, 10, -4 }, { 8785, 10, -4 }, { 47, 10, -4 }, { 35, 10, -4 }, { -15, 10, -4 }, { -8, 10, -4 }, { 28, 10, -4 }, { 5, 10, -4 }, { -6, 10, -4 }, { -34, 10, -4 }, { 19, 10, -4 }, { -17, 10, -4 }, { -9, 10, -4 }, { -11, 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 "0000538D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 933438, 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 { 55871, 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 { "10050765 1 18266458896197979372", "100830 39 18410012105072869001", "10165383 225 18339923720024223337", "10299344 5 18040716970145962590", "10319926 262 18340757234486930906", "10580692 12 18410856572756995018", "10666366 153 18131361778619131758", "10670039 82 18409722964059076233", "10674148 151 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"21236236 1 18411698829377391599", "21267235 1 18335706099623171010", "21315763 129 18340206409463536575", "21315763 28 18339079393076329887", "21365058 27 14996286907150261992", "21774942 28 17346046545592755473", "23522609 53 17750536068856707220", "23559900 14 18343015622780266080", "23569943 247 16806706422618748690", "249057 3 18410293605534170125", "2838139 119 18343016697282031053", "3004659 81 18261671562925845256", "3103668 31 18042682798126740892", "335352 9 18410855460196928852", "350125 39 18408321073411033548", "4073 2 18041846232975509122", "4098825 35 18334012830832422692", "4144715 1 18118125994238846656", "4214541 1 18410574028639148807", "4339292 15 16271348826130625255", "5104073 3 18188764067099237889", "531348 171 18272368719916338903", "559249 180 18412544331701132767", "58260988 114 15937269931613140867", "59755656 215 18341616971392139206", "59755656 520 18261107470326792607", "6086070 43 16558455470194819667", "6126387 218 18413384342195604080", "6299153 45 18337111163750580640", "6327066 14 18336260130074127053", "6328613 192 18261116309090179500", "7226269 152 18202284684804173441", "9831232 110 18272663325109182022", "99344 41 18412261723222580966" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49931, 10, -2 }, { 2414, 10, -2 }, { 293, 10, -2 }, { 59, 10, -2 }, { 1662, 10, -2 }, { 25, 10, -2 }, { 0, 10, 0 }, { -39, 10, -1 }, { -4, 10, -2 }, { -473, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1089193, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2722, 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 { 2, 14, 11, 4, 6, 10, 1, 12, 5, 9, 13, 3, 15, 7, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.57", "10 0.41", "11 0.41", "12 0.25", "13 0.25", "14 0.09", "15 0.09", "16 -0.15", "17 -0.15", "18 0.12", "19 0.12", "2 -0.82", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.69", "3 -0.82", "35 0.4", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.7", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.37", "5 -0.7", "6 -0.55", "7 -0.55", "8 0.37", "9 0.37" } }, { 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 { 72, 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 { "11", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 6 donor", "1 7 donor", "3 2 4 10 cation", "3 3 5 11 cation", "5 2 4 8 10 12 rings", "5 3 5 9 11 13 rings", "6 14 16 18 20 22 24 rings", "6 15 17 19 21 23 25 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }