PC-Compounds ::= { { id { id cid 10446132 }, 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 }, element { o, o, o, o, o, o, n, n, 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, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16 }, aid2 { 17, 37, 17, 18, 38, 18, 19, 39, 19, 11, 12, 29, 15, 35, 36, 10, 11, 20, 21, 13, 22, 23, 24, 25, 14, 17, 26, 15, 27, 28, 16, 30, 31, 18, 32, 19, 33, 34 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 7, top 17, bottom 14, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 8, top 13, bottom 18, below 32, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -23609, 10, -4 }, { -2021, 10, -3 }, { 55627, 10, -4 }, { 59285, 10, -4 }, { -60088, 10, -4 }, { -60622, 10, -4 }, { -11781, 10, -4 }, { 52878, 10, -4 }, { 11806, 10, -4 }, { 262, 10, -2 }, { 1872, 10, -4 }, { -21346, 10, -4 }, { 36691, 10, -4 }, { -353, 10, -2 }, { 51159, 10, -4 }, { -41765, 10, -4 }, { -21614, 10, -4 }, { 55805, 10, -4 }, { -54988, 10, -4 }, { 9647, 10, -4 }, { 10749, 10, -4 }, { 28216, 10, -4 }, { 2709, 10, -3 }, { 4221, 10, -4 }, { 3098, 10, -4 }, { -1803, 10, -3 }, { 34264, 10, -4 }, { 35869, 10, -4 }, { -13646, 10, -4 }, { -34669, 10, -4 }, { -42046, 10, -4 }, { 57856, 10, -4 }, { -35106, 10, -4 }, { -43493, 10, -4 }, { 49969, 10, -4 }, { 62767, 10, -4 }, { -2377, 10, -3 }, { 58604, 10, -4 }, { -68712, 10, -4 } }, y { { -30493, 10, -4 }, { -20392, 10, -4 }, { -5523, 10, -4 }, { -11057, 10, -4 }, { 16367, 10, -4 }, { 12451, 10, -4 }, { 2313, 10, -4 }, { 12873, 10, -4 }, { 8336, 10, -4 }, { 4879, 10, -4 }, { -1168, 10, -4 }, { -6734, 10, -4 }, { 13931, 10, -4 }, { -403, 10, -4 }, { 11153, 10, -4 }, { 4451, 10, -4 }, { -19592, 10, -4 }, { -282, 10, -3 }, { 11428, 10, -4 }, { 18689, 10, -4 }, { 7759, 10, -4 }, { -5555, 10, -4 }, { 5538, 10, -4 }, { -11437, 10, -4 }, { -535, 10, -4 }, { -9172, 10, -4 }, { 24399, 10, -4 }, { 12863, 10, -4 }, { 11885, 10, -4 }, { 8046, 10, -4 }, { -7681, 10, -4 }, { 18196, 10, -4 }, { 11549, 10, -4 }, { -4058, 10, -4 }, { 22265, 10, -4 }, { 12174, 10, -4 }, { -38791, 10, -4 }, { -14671, 10, -4 }, { 20824, 10, -4 } }, z { { -731, 10, -3 }, { 127, 10, -2 }, { 16896, 10, -4 }, { -4773, 10, -4 }, { 13766, 10, -4 }, { -8609, 10, -4 }, { -1289, 10, -4 }, { -1437, 10, -3 }, { 164, 10, -3 }, { -226, 10, -3 }, { -5045, 10, -4 }, { -7508, 10, -4 }, { 4338, 10, -4 }, { -8815, 10, -4 }, { 62, 10, -4 }, { 4189, 10, -4 }, { 564, 10, -4 }, { 3611, 10, -4 }, { 2213, 10, -4 }, { -1281, 10, -4 }, { 12545, 10, -4 }, { 452, 10, -4 }, { -1317, 10, -3 }, { -2001, 10, -4 }, { -15929, 10, -4 }, { -17694, 10, -4 }, { 2081, 10, -4 }, { 15228, 10, -4 }, { -4278, 10, -4 }, { -15809, 10, -4 }, { -13521, 10, -4 }, { 5138, 10, -4 }, { 9219, 10, -4 }, { 10866, 10, -4 }, { -17057, 10, -4 }, { -1675, 10, -3 }, { -2082, 10, -4 }, { 18813, 10, -4 }, { 12353, 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 "009F653400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 121391, 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 { 6615, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11036077 3 17967534554159102947", "11089746 13 17703783725919842568", "11405975 8 18339077211090518880", "11796584 16 18342177795753740062", "12596602 18 17095527296749885025", "12616971 3 17168134681219304196", "13533116 47 17631734851219478518", "13914758 101 15625952988466923019", "1420 363 12612754609683772661", "14251718 22 9439403527666942892", "14251732 16 10881409737587031140", "14251758 9 18131358509626694804", "15183329 4 18343582927910003820", "15537594 2 17458054963529504098", "17844677 252 18197783408590754656", "19489759 90 17132397211320357761", "200 152 11455892464430403673", "20281389 69 18407757041010179389", "20621476 66 18335706056673478540", "20645477 56 18333165072775287941", "21618674 57 18341890805321395472", "220451 1 18113617911293307772", "23402539 116 18201995543289850621", "23559900 14 18271802471554309904", "2838139 119 17703786999318223753", "300161 21 18410290354834692728", "3009799 131 13542462047249247169", "5104073 3 18261666099474432568", "559249 180 18411414029336741263", "59755656 215 18271813367769957806", "59755656 520 18410287026382725319", "633830 44 17531524403638352216" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34583, 10, -2 }, { 1705, 10, -2 }, { 206, 10, -2 }, { 114, 10, -2 }, { 658, 10, -2 }, { 144, 10, -2 }, { -17, 10, -2 }, { -62, 10, -1 }, { -152, 10, -2 }, { -196, 10, -2 }, { -7, 10, -2 }, { 18, 10, -2 }, { 0, 10, 0 }, { -92, 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 { 664757, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2091, 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, 66, 69, 86, 101, 78, 22, 13, 31, 42, 84, 30, 48, 20, 19, 46, 26, 2, 96, 90, 89, 75, 73, 39, 59, 28, 38, 3, 43, 52, 63, 88, 23, 35, 68, 44, 104, 32, 50, 85, 71, 7, 17, 95, 6, 16, 57, 67, 49, 12, 14, 40, 81, 21, 34, 79, 47, 4, 37, 51, 80, 70, 97, 82, 11, 25, 5, 10, 18, 29, 72, 54, 55, 76, 65, 24, 77, 64, 92, 9, 41, 33, 15, 58, 87, 36, 56, 61, 45, 62, 102, 53, 99, 100, 103, 91, 94, 8, 74, 27, 98, 60, 83, 93 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.65", "11 0.27", "12 0.33", "15 0.33", "16 0.06", "17 0.66", "18 0.66", "19 0.66", "2 -0.57", "29 0.36", "3 -0.65", "35 0.36", "36 0.36", "37 0.5", "38 0.5", "39 0.5", "4 -0.57", "5 -0.65", "6 -0.57", "7 -0.9", "8 -0.99" } }, { 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 { 11, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 cation", "1 8 donor", "3 1 2 17 anion", "3 3 4 18 anion", "3 5 6 19 anion" } } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }