PC-Compounds ::= { { id { id cid 28369536 }, 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 }, element { br, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17 }, aid2 { 16, 5, 9, 8, 17, 5, 6, 7, 18, 19, 8, 20, 10, 21, 11, 12, 13, 11, 22, 23, 14, 24, 15, 25, 16, 26, 16, 27, 28, 29, 30 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 66504, 10, -4 }, { 6381, 10, -4 }, { -4384, 10, -3 }, { -15362, 10, -4 }, { -838, 10, -4 }, { -22901, 10, -4 }, { -21411, 10, -4 }, { -36488, 10, -4 }, { 19998, 10, -4 }, { -35, 10, -1 }, { -42538, 10, -4 }, { 26118, 10, -4 }, { 27742, 10, -4 }, { 39982, 10, -4 }, { 41606, 10, -4 }, { 47727, 10, -4 }, { -5768, 10, -3 }, { 422, 10, -4 }, { 2571, 10, -4 }, { -18234, 10, -4 }, { -15671, 10, -4 }, { -397, 10, -2 }, { -53034, 10, -4 }, { 20751, 10, -4 }, { 23027, 10, -4 }, { 44604, 10, -4 }, { 47494, 10, -4 }, { -61978, 10, -4 }, { -63044, 10, -4 }, { -59099, 10, -4 } }, y { { -2626, 10, -4 }, { -814, 10, -4 }, { -1615, 10, -3 }, { 6688, 10, -4 }, { 7032, 10, -4 }, { -4708, 10, -4 }, { 17764, 10, -4 }, { -503, 10, -3 }, { -1227, 10, -4 }, { 17443, 10, -4 }, { 6046, 10, -4 }, { 5842, 10, -4 }, { -8712, 10, -4 }, { 5431, 10, -4 }, { -9125, 10, -4 }, { -2054, 10, -4 }, { -15799, 10, -4 }, { 3072, 10, -4 }, { 17466, 10, -4 }, { -13371, 10, -4 }, { 26708, 10, -4 }, { 26071, 10, -4 }, { 6472, 10, -4 }, { 11816, 10, -4 }, { -14237, 10, -4 }, { 10982, 10, -4 }, { -15006, 10, -4 }, { -25447, 10, -4 }, { -8093, 10, -4 }, { -14773, 10, -4 } }, z { { -2664, 10, -4 }, { 3797, 10, -4 }, { -4672, 10, -4 }, { -2256, 10, -4 }, { -5618, 10, -4 }, { -5061, 10, -4 }, { 3687, 10, -4 }, { -1923, 10, -4 }, { 2332, 10, -4 }, { 6822, 10, -4 }, { 402, 10, -3 }, { -8021, 10, -4 }, { 11198, 10, -4 }, { -9504, 10, -4 }, { 9712, 10, -4 }, { -638, 10, -4 }, { -1212, 10, -4 }, { -15784, 10, -4 }, { -5374, 10, -4 }, { -9689, 10, -4 }, { 5955, 10, -4 }, { 11453, 10, -4 }, { 6719, 10, -4 }, { -15306, 10, -4 }, { 19279, 10, -4 }, { -17627, 10, -4 }, { 16704, 10, -4 }, { -4097, 10, -4 }, { -6853, 10, -4 }, { 9601, 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 "01B0E28000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 594561, 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 { 25371, 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 { "10595046 47 18409169905177973788", "10680689 15 16917061149012946941", "10912923 1 18261111850945443440", "11045515 52 17603580846678390741", "11046707 91 18411416224539360869", "11287383 113 17917992789578831608", "11315181 36 18410576192828263109", "12091667 2 17458347412110797340", "12107183 9 17615685133447968872", "12236239 1 18334577928152973236", "12596602 18 18413670214749736520", "13167823 11 18408040693376566298", "13288520 33 18413108377319087863", "13675066 3 16845569811968764624", "13760787 5 17385731291555929004", "13862211 1 17603862274805631658", "14251718 22 18413390943143664576", "14251732 16 18343017843985466928", "14576447 43 18186236234570468986", "17834072 33 18334296478629665636", "17844677 252 17846502543103207432", "18681886 176 18411980282895064016", "19433438 28 17703785925185516064", "200 152 17675922088545170365", "20281475 54 18334851676029909242", "20645477 56 16271920502175904004", "20645477 70 16371274546537221298", "21033648 29 15841258247279404290", "21054139 6 18259702324389185554", "21065198 48 18335136445309774562", "21267235 1 18410017662728433807", "21426921 1 18411982421520258645", "21641784 216 15937268681624397814", "22646028 1 18260264140022301932", "2297311 6 17989213641618365388", "23402539 116 18408602548044768588", "23402655 69 17749948856527190788", "23536379 177 18201722813293464918", "23557571 272 17846788385734610076", "23559900 14 18339915030487712601", "300161 21 18187641375580560772", "34797466 226 17560812082494794452", "351380 3 18410008879636630991", "4214541 1 18412826858796981957", "474 4 17678466479101851716", "5104073 3 18130501934155169882", "542803 24 18272089379543096592", "573450 72 18410007693940502497", "59755656 520 13542462072919168813", "602551 16 17917704747091067734", "7062679 117 18335423482174395770", "7495541 125 17917709132605870936", "77779 3 18341896260066998064", "90127 26 16558743490690899960" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34406, 10, -2 }, { 1463, 10, -2 }, { 149, 10, -2 }, { 95, 10, -2 }, { 634, 10, -2 }, { 8, 10, -2 }, { 7, 10, -2 }, { -443, 10, -2 }, { -56, 10, -2 }, { -223, 10, -2 }, { 13, 10, -2 }, { 51, 10, -2 }, { -1, 10, -2 }, { -127, 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 { 716175, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2014, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 49, 68, 57, 47, 21, 30, 18, 32, 29, 53, 3, 52, 72, 6, 28, 59, 9, 31, 5, 73, 17, 20, 60, 2, 51, 74, 4, 45, 15, 16, 7, 39, 11, 38, 55, 14, 19, 40, 10, 13, 67, 56, 41, 54, 26, 42, 35, 46, 8, 36, 71, 70, 33, 27, 65, 43, 64, 48, 24, 66, 50, 22, 62, 44, 69, 63, 25, 23, 61, 58, 37, 34, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.11", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.11", "17 0.28", "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 0.15", "3 -0.36", "4 -0.14", "5 0.42", "6 -0.15", "7 -0.15", "8 0.08", "9 0.08" } }, { 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 { 4, 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 { "5", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "6 4 6 7 8 10 11 rings", "6 9 12 13 14 15 16 rings" } } }, count { heavy-atom 17, 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 1 } } }