PC-Compounds ::= { { id { id cid 2367376 }, 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 }, element { f, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 7, 6, 14, 9, 12, 14, 6, 7, 8, 20, 21, 10, 11, 22, 14, 23, 24, 13, 25, 13, 26, 15, 16, 27, 17, 28, 18, 29, 19, 30, 19, 31, 32 }, order { single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -37289, 10, -4 }, { -9759, 10, -4 }, { 25294, 10, -4 }, { 3479, 10, -4 }, { -33247, 10, -4 }, { -21246, 10, -4 }, { -40761, 10, -4 }, { -3695, 10, -3 }, { 1318, 10, -3 }, { -51979, 10, -4 }, { -48169, 10, -4 }, { 36861, 10, -4 }, { -55683, 10, -4 }, { 2069, 10, -4 }, { 37614, 10, -4 }, { 4763, 10, -3 }, { 49354, 10, -4 }, { 59371, 10, -4 }, { 60232, 10, -4 }, { -22587, 10, -4 }, { -19837, 10, -4 }, { -31167, 10, -4 }, { 10939, 10, -4 }, { 13457, 10, -4 }, { -5783, 10, -3 }, { -51049, 10, -4 }, { -64417, 10, -4 }, { 29466, 10, -4 }, { 46992, 10, -4 }, { 50052, 10, -4 }, { 67843, 10, -4 }, { 69378, 10, -4 } }, y { { 12135, 10, -4 }, { 3713, 10, -4 }, { 9562, 10, -4 }, { 21368, 10, -4 }, { 1599, 10, -4 }, { 10156, 10, -4 }, { 3053, 10, -4 }, { -7872, 10, -4 }, { 2385, 10, -4 }, { -4963, 10, -4 }, { -15887, 10, -4 }, { 2203, 10, -4 }, { -14434, 10, -4 }, { 10471, 10, -4 }, { -10168, 10, -4 }, { 7238, 10, -4 }, { -17644, 10, -4 }, { -237, 10, -4 }, { -12678, 10, -4 }, { 19953, 10, -4 }, { 1188, 10, -3 }, { -9118, 10, -4 }, { 863, 10, -4 }, { -7137, 10, -4 }, { -3828, 10, -4 }, { -23266, 10, -4 }, { -20676, 10, -4 }, { -14252, 10, -4 }, { 1692, 10, -3 }, { -27305, 10, -4 }, { 3632, 10, -4 }, { -18491, 10, -4 } }, z { { -16924, 10, -4 }, { 882, 10, -4 }, { -2622, 10, -4 }, { 7655, 10, -4 }, { 3962, 10, -4 }, { 6252, 10, -4 }, { -7699, 10, -4 }, { 1351, 10, -3 }, { -3888, 10, -4 }, { -9811, 10, -4 }, { 11397, 10, -4 }, { -1712, 10, -4 }, { -263, 10, -4 }, { 2274, 10, -4 }, { -7969, 10, -4 }, { 5461, 10, -4 }, { -7037, 10, -4 }, { 6391, 10, -4 }, { 143, 10, -4 }, { 1498, 10, -4 }, { 16999, 10, -4 }, { 22627, 10, -4 }, { -14497, 10, -4 }, { 1555, 10, -4 }, { -1889, 10, -3 }, { 18827, 10, -4 }, { -1909, 10, -4 }, { -13867, 10, -4 }, { 10341, 10, -4 }, { -11953, 10, -4 }, { 1198, 10, -3 }, { 857, 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 "00241F9000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 477833, 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 { 20305, 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 { "10354089 29 13039188108905673058", "10447042 23 18411416203164842318", "10803635 8 17675921002071613859", "10912923 1 16056875845025558288", "11315181 36 18408324397631337625", "11796584 16 18113615690035840186", "12516196 113 18131068246798945080", "12596602 18 16128659647767944330", "12616971 3 16773794826689515616", "13544653 18 18201725041490487336", "13668630 136 18410294713519856846", "13685833 64 18412548734253335147", "13862211 1 18344145899327666646", "1420 363 18342461443408701038", "1420 369 18273221880482253446", "14251751 18 18187088398499158695", "14341114 176 12751250210940934082", "14341114 328 15123792885709552842", "14528608 73 11891335382566639978", "146900 427 16773510079617353184", "14848160 23 18409165511099245946", "14849402 71 15625645242061428714", "15183329 4 13984660339505335778", "15716309 27 17489588960908198894", "17844677 252 17894916234623287236", "17857418 61 18060699502536917359", "17870717 6 17749111093407748435", "1813 80 17703523150201636381", "18222031 100 17822015298582727484", "19377110 9 16774080682864755640", "193927 3 18339936951752410110", "19489759 90 17530682100089768015", "19784866 170 10807942565384360785", "200 152 18272931609191117377", "20281389 69 10087644783977031958", "20645477 70 18408325510207065880", "21150785 3 16298395694575243806", "21267235 1 17988931033920048366", "21623969 137 18201721751909503222", "22061861 79 18333448750621678950", "22289505 5 11386368154163449750", "2297311 6 17385444345703213719", "23198884 109 15213019358236874731", "23402539 116 18130788927848474033", "23402655 69 12324248282421006000", "23559900 14 17968935422235851981", "25122255 55 18409176501694216266", "2916195 48 9799683792711529934", "293599 30 8718826483565464536", "29717793 49 18040999552765215540", "3004659 81 17967254204679685398", "314194 84 18060698411757421558", "465052 167 18131073732078720190", "5104073 3 17916586428222996010", "5718773 13 18268146647122005271", "59682541 35 18201990046512219690", "633830 44 10737290181725023600", "960060 61 15791734092450486570" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36613, 10, -2 }, { 1687, 10, -2 }, { 166, 10, -2 }, { 113, 10, -2 }, { 626, 10, -2 }, { 8, 10, -2 }, { 6, 10, -2 }, { 794, 10, -2 }, { 1, 10, -2 }, { 18, 10, -2 }, { -1, 10, -1 }, { -12, 10, -1 }, { 5, 10, -2 }, { 128, 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 { 777482, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2038, 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, 67, 8, 76, 173, 182, 143, 50, 193, 30, 26, 221, 83, 165, 52, 124, 78, 29, 45, 168, 6, 122, 183, 154, 42, 86, 114, 103, 205, 4, 190, 160, 14, 151, 16, 82, 142, 47, 116, 200, 222, 147, 132, 2, 108, 126, 203, 25, 139, 178, 113, 62, 227, 37, 19, 161, 87, 156, 111, 9, 146, 31, 125, 92, 109, 59, 3, 218, 198, 210, 28, 209, 169, 163, 73, 107, 96, 106, 24, 43, 79, 27, 117, 175, 206, 99, 144, 105, 85, 41, 184, 36, 177, 80, 66, 189, 97, 60, 213, 157, 35, 179, 150, 149, 138, 51, 84, 164, 102, 49, 127, 159, 140, 13, 128, 34, 70, 135, 65, 148, 94, 90, 195, 166, 68, 33, 181, 46, 207, 204, 56, 130, 57, 152, 10, 129, 38, 95, 131, 22, 214, 39, 224, 208, 192, 81, 101, 91, 61, 199, 191, 196, 123, 64, 155, 100, 121, 202, 174, 217, 225, 88, 216, 75, 17, 104, 158, 77, 167, 141, 120, 136, 162, 201, 5, 153, 7, 98, 21, 118, 133, 55, 119, 23, 171, 40, 63, 89, 115, 54, 12, 18, 44, 20, 211, 170, 48, 11, 58, 220, 187, 194, 110, 215, 15, 188, 186, 172, 223, 71, 112, 176, 212, 93, 72, 134, 185, 197, 180, 137, 226, 53, 69, 219, 32, 145, 74 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.19", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.15", "14 0.66", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.43", "22 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "4 -0.57", "5 -0.14", "6 0.42", "7 0.19", "8 -0.15", "9 0.34" } }, { 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 { "4", "1 3 acceptor", "1 4 acceptor", "6 12 15 16 17 18 19 rings", "6 5 7 8 10 11 13 rings" } } }, count { heavy-atom 19, 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 } } }