PC-Compounds ::= { { id { id cid 1034747 }, 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 }, element { 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 17, 27, 18, 28, 13, 14, 7, 13, 29, 8, 14, 30, 8, 9, 10, 15, 31, 16, 32, 13, 17, 19, 14, 18, 20, 16, 33, 34, 21, 22, 23, 35, 24, 36, 25, 37, 26, 38, 25, 39, 26, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, 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, 47, 48 }, conformers { { x { { -13268, 10, -4 }, { 13806, 10, -4 }, { -36215, 10, -4 }, { 36805, 10, -4 }, { -1393, 10, -3 }, { 14436, 10, -4 }, { -6634, 10, -4 }, { 7214, 10, -4 }, { -13714, 10, -4 }, { 14175, 10, -4 }, { -32418, 10, -4 }, { 33049, 10, -4 }, { -27818, 10, -4 }, { 28328, 10, -4 }, { -6752, 10, -4 }, { 7192, 10, -4 }, { -25009, 10, -4 }, { 25558, 10, -4 }, { -44407, 10, -4 }, { 44954, 10, -4 }, { -29589, 10, -4 }, { 30162, 10, -4 }, { -48987, 10, -4 }, { 49557, 10, -4 }, { -41578, 10, -4 }, { 42162, 10, -4 }, { -14005, 10, -4 }, { 6929, 10, -4 }, { -8322, 10, -4 }, { 8906, 10, -4 }, { -24459, 10, -4 }, { 2493, 10, -3 }, { -12177, 10, -4 }, { 12597, 10, -4 }, { -50312, 10, -4 }, { 50808, 10, -4 }, { -23861, 10, -4 }, { 24971, 10, -4 }, { -58313, 10, -4 }, { 58893, 10, -4 }, { -4514, 10, -3 }, { 45755, 10, -4 }, { -4023, 10, -4 }, { -20884, 10, -4 }, { -17188, 10, -4 }, { -219, 10, -3 }, { 12772, 10, -4 }, { 375, 10, -3 } }, y { { -122, 10, -2 }, { -12413, 10, -4 }, { 17527, 10, -4 }, { 17461, 10, -4 }, { 10215, 10, -4 }, { 1025, 10, -3 }, { 22357, 10, -4 }, { 22215, 10, -4 }, { 34267, 10, -4 }, { 34303, 10, -4 }, { -5412, 10, -4 }, { -5496, 10, -4 }, { 8401, 10, -4 }, { 8599, 10, -4 }, { 46355, 10, -4 }, { 46374, 10, -4 }, { -15252, 10, -4 }, { -15255, 10, -4 }, { -8745, 10, -4 }, { -833, 10, -3 }, { -28425, 10, -4 }, { -28421, 10, -4 }, { -21918, 10, -4 }, { -21497, 10, -4 }, { -31758, 10, -4 }, { -31543, 10, -4 }, { -8349, 10, -4 }, { -23311, 10, -4 }, { 1782, 10, -4 }, { 1775, 10, -4 }, { 35189, 10, -4 }, { 35249, 10, -4 }, { 55763, 10, -4 }, { 55796, 10, -4 }, { -125, 10, -3 }, { -65, 10, -3 }, { -36146, 10, -4 }, { -36745, 10, -4 }, { -24518, 10, -4 }, { -23931, 10, -4 }, { -42016, 10, -4 }, { -41792, 10, -4 }, { -5254, 10, -4 }, { 53, 10, -4 }, { -16832, 10, -4 }, { -19233, 10, -4 }, { -27736, 10, -4 }, { -30735, 10, -4 } }, z { { 1207, 10, -3 }, { -12223, 10, -4 }, { -1402, 10, -4 }, { 335, 10, -4 }, { -754, 10, -4 }, { -8, 10, -3 }, { -76, 10, -3 }, { -434, 10, -4 }, { -111, 10, -3 }, { -454, 10, -4 }, { -687, 10, -4 }, { 309, 10, -4 }, { -1062, 10, -4 }, { 272, 10, -4 }, { -1131, 10, -4 }, { -804, 10, -4 }, { 5859, 10, -4 }, { -5932, 10, -4 }, { -6989, 10, -4 }, { 6698, 10, -4 }, { 6101, 10, -4 }, { -5783, 10, -4 }, { -6746, 10, -4 }, { 6848, 10, -4 }, { -202, 10, -4 }, { 608, 10, -4 }, { 2578, 10, -3 }, { -18328, 10, -4 }, { -828, 10, -4 }, { 244, 10, -4 }, { -1375, 10, -4 }, { -216, 10, -4 }, { -1402, 10, -4 }, { -821, 10, -4 }, { -12197, 10, -4 }, { 11666, 10, -4 }, { 11167, 10, -4 }, { -10405, 10, -4 }, { -11666, 10, -4 }, { 11837, 10, -4 }, { -2, 10, -3 }, { 736, 10, -4 }, { 28996, 10, -4 }, { 27163, 10, -4 }, { 3192, 10, -3 }, { -22819, 10, -4 }, { -26466, 10, -4 }, { -10928, 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 "000FC9FB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1203854, 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 { 45676, 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 { "10940486 97 17829907430028018516", "1100329 8 18337674105731810577", "11828532 37 17968375771244984915", "12107183 9 18341626914885099009", "12156800 1 16472550437595545815", "12363563 72 18408893927184570962", "12553582 1 18339100214629414061", "12633257 1 18269001885876877155", "12788726 201 18119268176430375284", "13140716 1 18411985728069550476", "1361 2 17257932019087501091", "138480 1 14880032922794276772", "14117953 113 18272934895268653391", "14659021 117 18263918839843789890", "14725015 67 18050841126716001291", "14790565 3 17905050601317726820", "14844126 61 18047190748201482226", "14866123 147 18195525888154886041", "15352361 1 18410290315462659782", "15927050 60 17044007192707919989", "19591789 44 17185600663259210788", "19930381 70 18121778597926493003", "20764821 26 18336841800550008766", "21133410 171 17468703673257724283", "21133410 52 17766823298361701590", "23559900 14 18122054562581768113", "3380486 145 18337126600032243849", "463206 1 18334861644728774307", "5309563 4 18339926038092915422", "613672 6 18338220626823420922", "9709674 26 18409450275677929472" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54279, 10, -2 }, { 91, 10, -1 }, { 607, 10, -2 }, { 118, 10, -2 }, { 67, 10, -2 }, { 646, 10, -2 }, { 42, 10, -2 }, { -993, 10, -2 }, { 8, 10, -2 }, { 18, 10, -2 }, { -57, 10, -2 }, { -27, 10, -2 }, { -81, 10, -2 }, { 19, 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 { 1182149, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2934, 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, 35, 9, 34, 33, 18, 5, 10, 4, 17, 28, 32, 29, 15, 27, 30, 16, 2, 20, 12, 24, 26, 8, 31, 13, 3, 22, 14, 6, 23, 19, 11, 7, 21, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.36", "10 -0.15", "11 0.09", "12 0.09", "13 0.54", "14 0.54", "15 -0.15", "16 -0.15", "17 0.08", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.28", "28 0.28", "29 0.37", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.55", "6 -0.55", "7 0.12", "8 0.12", "9 -0.15" } }, { 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 { 8, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 11 17 19 21 23 25 rings", "6 12 18 20 22 24 26 rings", "6 7 8 9 10 15 16 rings" } } }, count { heavy-atom 28, 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 3 } } }