PC-Compounds ::= { { id { id cid 71466 }, 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 }, element { o, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 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, 13, 13, 14, 14, 15, 16, 16 }, aid2 { 6, 35, 15, 37, 17, 38, 5, 8, 22, 6, 7, 18, 9, 19, 10, 20, 21, 11, 12, 23, 13, 14, 24, 25, 26, 27, 28, 29, 30, 31, 32, 15, 33, 16, 34, 17, 17, 36 }, order { single, single, 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, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 7, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 9, bottom 5, below 19, parity counterclockwise, 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 }, conformers { { x { { 617, 10, -3 }, { -3139, 10, -3 }, { -44417, 10, -4 }, { 17792, 10, -4 }, { 17423, 10, -4 }, { 6695, 10, -4 }, { 31528, 10, -4 }, { 26893, 10, -4 }, { -7049, 10, -4 }, { 3663, 10, -3 }, { 22116, 10, -4 }, { 27461, 10, -4 }, { -12907, 10, -4 }, { -13346, 10, -4 }, { -25542, 10, -4 }, { -25981, 10, -4 }, { -32078, 10, -4 }, { 14462, 10, -4 }, { 9561, 10, -4 }, { 31043, 10, -4 }, { 38925, 10, -4 }, { 20422, 10, -4 }, { 37231, 10, -4 }, { 4661, 10, -3 }, { 3032, 10, -3 }, { 37595, 10, -4 }, { 27091, 10, -4 }, { 11333, 10, -4 }, { 24538, 10, -4 }, { 31024, 10, -4 }, { 34316, 10, -4 }, { 17613, 10, -4 }, { -7899, 10, -4 }, { -8705, 10, -4 }, { -2126, 10, -4 }, { -3096, 10, -3 }, { -25412, 10, -4 }, { -47372, 10, -4 } }, y { { -25691, 10, -4 }, { 968, 10, -3 }, { 8178, 10, -4 }, { 6357, 10, -4 }, { -4514, 10, -4 }, { -14876, 10, -4 }, { -10564, 10, -4 }, { 16826, 10, -4 }, { -8658, 10, -4 }, { -17131, 10, -4 }, { 22422, 10, -4 }, { 2758, 10, -3 }, { -2313, 10, -4 }, { -9517, 10, -4 }, { 3392, 10, -4 }, { -3812, 10, -4 }, { 2643, 10, -4 }, { -964, 10, -4 }, { -19343, 10, -4 }, { -18393, 10, -4 }, { -3526, 10, -4 }, { 2819, 10, -4 }, { 13398, 10, -4 }, { -21275, 10, -4 }, { -2546, 10, -3 }, { -10018, 10, -4 }, { 31975, 10, -4 }, { 24409, 10, -4 }, { 15919, 10, -4 }, { 23488, 10, -4 }, { 3562, 10, -3 }, { 32072, 10, -4 }, { -1824, 10, -4 }, { -14511, 10, -4 }, { -30557, 10, -4 }, { -4468, 10, -4 }, { 9233, 10, -4 }, { 6687, 10, -4 } }, z { { 9441, 10, -4 }, { 18288, 10, -4 }, { -6221, 10, -4 }, { -552, 10, -3 }, { 4352, 10, -4 }, { 146, 10, -4 }, { 5849, 10, -4 }, { -1222, 10, -4 }, { -1533, 10, -4 }, { -6934, 10, -4 }, { 12099, 10, -4 }, { -11972, 10, -4 }, { 9253, 10, -4 }, { -13804, 10, -4 }, { 7711, 10, -4 }, { -15346, 10, -4 }, { -4589, 10, -4 }, { 14272, 10, -4 }, { -9444, 10, -4 }, { 1354, 10, -3 }, { 9758, 10, -4 }, { -14699, 10, -4 }, { -266, 10, -4 }, { -5109, 10, -4 }, { -10141, 10, -4 }, { -15179, 10, -4 }, { 14173, 10, -4 }, { 12123, 10, -4 }, { 20562, 10, -4 }, { -21494, 10, -4 }, { -9072, 10, -4 }, { -13698, 10, -4 }, { 18878, 10, -4 }, { -22256, 10, -4 }, { 8008, 10, -4 }, { -24984, 10, -4 }, { 25947, 10, -4 }, { -15367, 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 "0001172A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 351517, 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 { 45675, 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 { "10366900 7 17531249401008720447", "104564 63 17977384932803167244", "11640471 11 18272085041088161437", "11725454 13 15867678511384544463", "12670545 47 17458064867613292387", "13134695 92 18042393652337496782", "13464514 151 18269567185953122748", "13693222 7 18265332991890284700", "14115302 16 17560508552006216615", "14250199 8 18413388730660572276", "15342168 16 18042972154114556125", "15775835 57 18342454889083074085", "16945 1 18262800657476414490", "17357990 137 17916881122433868331", "1813 80 18125449614128466766", "18186145 218 18334282176204005839", "18219364 16 18113614599077021899", "18981168 100 18043259130965068718", "192875 21 17846490405393766257", "19765921 60 18268694181819804475", "20510252 161 17183628131273016272", "20645476 183 17846492681663058807", "20671657 1 18272372005370602040", "21475661 188 17533197697217560117", "21486144 27 18113616815280257206", "21524375 3 18339922739747987982", "21639500 275 18409720777013198870", "22094290 62 18343022172858671194", "2255824 54 18408317787761110526", "22892500 29 18041555841271911415", "23175994 123 17969504801686626686", "23402539 116 15625366914420181595", "23557571 272 15983680346410000471", "23558518 356 18118392080564838266", "23559900 14 15285629933282316419", "23598291 2 18202006499244864405", "2748010 2 18188214328676474778", "3060560 45 18339350860510599102", "312423 11 18202289134163542335", "350125 39 18117851116627788690", "474 4 18408598192889771528", "5262128 65 16198482054846677248", "526903 126 17698995511879466545", "6049 1 17385447621877212836", "7364860 26 18201995556248247920", "74978 22 18411982481301498382", "7615 1 18060696212539097621", "77492 1 18131347501288080439", "81228 2 15808021935033895362", "84936 182 18200583825935982760", "9971528 1 18130219355651444658", "9981440 41 17625235887047974896" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32726, 10, -2 }, { 674, 10, -2 }, { 249, 10, -2 }, { 144, 10, -2 }, { 253, 10, -2 }, { 64, 10, -2 }, { -2, 10, -2 }, { 191, 10, -2 }, { 79, 10, -2 }, { -302, 10, -2 }, { 1, 10, -2 }, { 59, 10, -2 }, { 31, 10, -2 }, { -64, 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 { 662388, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1926, 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, 19, 7, 15, 10, 6, 8, 13, 16, 9, 5, 14, 11, 12, 20, 17, 18, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.68", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 0.08", "2 -0.53", "22 0.36", "3 -0.53", "33 0.15", "34 0.15", "35 0.4", "36 0.15", "37 0.45", "38 0.45", "4 -0.9", "5 0.27", "6 0.42", "8 0.27", "9 -0.14" } }, { 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 { 5, 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 1 donor", "1 10 hydrophobe", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "3 8 11 12 hydrophobe", "6 9 13 14 15 16 17 rings" } } }, count { heavy-atom 17, 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 10 } } }