PC-Compounds ::= { { id { id cid 21238383 }, 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 }, element { o, o, n, n, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 13, 16, 5, 7, 8, 6, 9, 29, 6, 21, 22, 23, 24, 10, 25, 26, 11, 27, 28, 13, 15, 30, 31, 32, 33, 34, 35, 13, 14, 17, 16, 18, 16, 36, 19, 37, 20, 38, 20, 39, 40 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -11983, 10, -4 }, { -23181, 10, -4 }, { 45038, 10, -4 }, { 9, 10, -1 }, { 33166, 10, -4 }, { 20598, 10, -4 }, { 56375, 10, -4 }, { 48366, 10, -4 }, { -3777, 10, -4 }, { 6009, 10, -3 }, { 60332, 10, -4 }, { -28611, 10, -4 }, { -1459, 10, -3 }, { -31633, 10, -4 }, { -6943, 10, -4 }, { -20841, 10, -4 }, { -38962, 10, -4 }, { -44963, 10, -4 }, { -52244, 10, -4 }, { -55239, 10, -4 }, { 33374, 10, -4 }, { 32369, 10, -4 }, { 20821, 10, -4 }, { 2002, 10, -3 }, { 65063, 10, -4 }, { 53731, 10, -4 }, { 49904, 10, -4 }, { 40058, 10, -4 }, { 10177, 10, -4 }, { 51891, 10, -4 }, { 64182, 10, -4 }, { 68038, 10, -4 }, { 59296, 10, -4 }, { 69786, 10, -4 }, { 61148, 10, -4 }, { 633, 10, -4 }, { -36899, 10, -4 }, { -47536, 10, -4 }, { -60261, 10, -4 }, { -65586, 10, -4 } }, y { { -23432, 10, -4 }, { 2862, 10, -3 }, { 1983, 10, -4 }, { -6125, 10, -4 }, { -6364, 10, -4 }, { 2244, 10, -4 }, { -5912, 10, -4 }, { 8321, 10, -4 }, { -1311, 10, -4 }, { -16832, 10, -4 }, { 17575, 10, -4 }, { -6845, 10, -4 }, { -11489, 10, -4 }, { 6726, 10, -4 }, { 11652, 10, -4 }, { 16642, 10, -4 }, { -16184, 10, -4 }, { 10992, 10, -4 }, { -11911, 10, -4 }, { 1651, 10, -4 }, { -12519, 10, -4 }, { -13324, 10, -4 }, { 9544, 10, -4 }, { 7744, 10, -4 }, { 341, 10, -4 }, { -10521, 10, -4 }, { 126, 10, -3 }, { 14727, 10, -4 }, { -16165, 10, -4 }, { -23715, 10, -4 }, { -12988, 10, -4 }, { -22961, 10, -4 }, { 2425, 10, -3 }, { 12134, 10, -4 }, { 23898, 10, -4 }, { 19357, 10, -4 }, { -26815, 10, -4 }, { 21514, 10, -4 }, { -19168, 10, -4 }, { 4951, 10, -4 } }, z { { -1641, 10, -4 }, { 2834, 10, -4 }, { 3795, 10, -4 }, { 885, 10, -4 }, { 2448, 10, -4 }, { 2497, 10, -4 }, { 8645, 10, -4 }, { -8978, 10, -4 }, { 8, 10, -2 }, { -1244, 10, -4 }, { -7561, 10, -4 }, { -761, 10, -4 }, { -613, 10, -4 }, { 388, 10, -4 }, { 1886, 10, -4 }, { 1781, 10, -4 }, { -2069, 10, -4 }, { 221, 10, -4 }, { -2227, 10, -4 }, { -1087, 10, -4 }, { -6644, 10, -4 }, { 10914, 10, -4 }, { -5657, 10, -4 }, { 11977, 10, -4 }, { 10954, 10, -4 }, { 18252, 10, -4 }, { -17214, 10, -4 }, { -12135, 10, -4 }, { -4, 10, -3 }, { -3472, 10, -4 }, { -10626, 10, -4 }, { 3184, 10, -4 }, { 1064, 10, -4 }, { -6713, 10, -4 }, { -16475, 10, -4 }, { 2929, 10, -4 }, { -2978, 10, -4 }, { 1098, 10, -4 }, { -3243, 10, -4 }, { -1215, 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 "0144126F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 469094, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35542, 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 { "10411042 1 18195805405033042159", "10595046 47 18408323289819633192", "10730089 173 18411703205506058484", "10968037 39 18408604794523478909", "11315181 36 18334295366312211888", "11524674 6 16200431381551300791", "11578080 2 17025984131354364831", "12107183 9 17615118893961016530", "12166972 35 17894352176905868412", "12236239 1 18040997345046452118", "12390115 104 17844540915876025497", "12596602 18 17676488375630087386", "13167823 11 18335980892231999962", "13288520 33 18413106165405707543", "13533116 47 18335419063375741242", "13862211 1 18341608252772311791", "14251764 18 18343304786624207611", "14528608 73 18333454266050737932", "15042514 8 18339360876780586323", "15183329 4 18411706461370746262", "15196674 1 18410292514775740848", "17834072 33 18334294271264278348", "17844677 252 18411143511417435272", "20645477 70 16558759962639534054", "21236236 1 18343301427669833201", "21267235 1 18410577323280303379", "2297311 6 18202009836413406309", "23035841 295 18411136926995115915", "23366157 5 17973730172889918467", "23402539 116 18342450457061706279", "23522609 53 18127157296777115817", "23557571 272 17988935443939279956", "23559900 14 18341886454593767369", "3004659 81 18408605843170907674", "335352 9 18340483457373346751", "34797466 226 17846509179255122908", "350125 39 18411419510042318497", "4073 2 17822859796791327210", "4214541 1 18411417268068753312", "4325135 7 18409168835768021140", "474 4 17386293207218875404", "474229 33 18413387627128602071", "5104073 3 18410292519244704440", "542803 24 18113336423104725418", "54446538 1 18334293141883162280", "559249 180 18265327322924071626", "59755656 215 18340205189508701998", "67856867 119 18189900992504185852", "7495541 125 17988918994525474144" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38989, 10, -2 }, { 155, 10, -1 }, { 214, 10, -2 }, { 74, 10, -2 }, { 1679, 10, -2 }, { 45, 10, -2 }, { -2, 10, -2 }, { -77, 10, -2 }, { -129, 10, -2 }, { -48, 10, -2 }, { -9, 10, -2 }, { 59, 10, -2 }, { 6, 10, -2 }, { -101, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 817807, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2209, 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, 45, 31, 30, 44, 20, 6, 9, 2, 46, 41, 37, 5, 42, 39, 28, 21, 47, 32, 16, 40, 14, 43, 38, 27, 29, 36, 15, 35, 11, 10, 12, 18, 25, 26, 3, 7, 13, 33, 22, 19, 24, 34, 4, 8, 17, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "12 0.09", "13 0.47", "14 0.09", "15 -0.14", "16 0.47", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "29 0.4", "3 -0.81", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.87", "40 0.15", "5 0.27", "6 0.37", "7 0.27", "8 0.27", "9 0.11" } }, { 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 { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "6 12 14 17 18 19 20 rings", "6 9 12 13 14 15 16 rings" } } }, count { heavy-atom 20, 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 } } }