PC-Compounds ::= { { id { id cid 912674 }, 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 }, element { o, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 8, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20 }, aid2 { 3, 7, 7, 9, 9, 5, 6, 21, 22, 7, 23, 24, 10, 11, 9, 12, 14, 15, 25, 16, 26, 13, 27, 17, 20, 18, 28, 19, 29, 19, 30, 18, 31, 32, 33, 34, 35, 36 }, order { single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, 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, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 3429, 10, -4 }, { 443, 10, -4 }, { -9549, 10, -4 }, { 33299, 10, -4 }, { 22334, 10, -4 }, { 32504, 10, -4 }, { 8605, 10, -4 }, { -22421, 10, -4 }, { -1055, 10, -3 }, { 24783, 10, -4 }, { 39512, 10, -4 }, { -22902, 10, -4 }, { -34436, 10, -4 }, { -33476, 10, -4 }, { 24052, 10, -4 }, { 3878, 10, -3 }, { -45491, 10, -4 }, { -4501, 10, -3 }, { 3105, 10, -3 }, { -34956, 10, -4 }, { 32611, 10, -4 }, { 43162, 10, -4 }, { 23334, 10, -4 }, { 2418, 10, -3 }, { 19322, 10, -4 }, { 4554, 10, -3 }, { -1439, 10, -3 }, { -33472, 10, -4 }, { 18036, 10, -4 }, { 44224, 10, -4 }, { -54544, 10, -4 }, { -53622, 10, -4 }, { 30479, 10, -4 }, { -25223, 10, -4 }, { -42199, 10, -4 }, { -37814, 10, -4 } }, y { { -28663, 10, -4 }, { -8438, 10, -4 }, { -24698, 10, -4 }, { -15075, 10, -4 }, { -20341, 10, -4 }, { -179, 10, -4 }, { -18525, 10, -4 }, { -4656, 10, -4 }, { -12687, 10, -4 }, { 4689, 10, -4 }, { 8371, 10, -4 }, { 7817, 10, -4 }, { 1561, 10, -3 }, { -9337, 10, -4 }, { 18456, 10, -4 }, { 22137, 10, -4 }, { 1093, 10, -3 }, { -1544, 10, -4 }, { 27179, 10, -4 }, { 28952, 10, -4 }, { -20309, 10, -4 }, { -17625, 10, -4 }, { -15327, 10, -4 }, { -30996, 10, -4 }, { -2007, 10, -4 }, { 454, 10, -3 }, { 11633, 10, -4 }, { -19001, 10, -4 }, { 22381, 10, -4 }, { 28932, 10, -4 }, { 16895, 10, -4 }, { -5186, 10, -4 }, { 37898, 10, -4 }, { 33954, 10, -4 }, { 35561, 10, -4 }, { 27807, 10, -4 } }, z { { -1827, 10, -4 }, { 7321, 10, -4 }, { -5294, 10, -4 }, { 865, 10, -4 }, { 10494, 10, -4 }, { -143, 10, -3 }, { 5594, 10, -4 }, { -448, 10, -4 }, { 461, 10, -4 }, { -11863, 10, -4 }, { 693, 10, -3 }, { 5777, 10, -4 }, { 4898, 10, -4 }, { -7552, 10, -4 }, { -13988, 10, -4 }, { 4807, 10, -4 }, { -2206, 10, -4 }, { -8431, 10, -4 }, { -5652, 10, -4 }, { 11545, 10, -4 }, { -8764, 10, -4 }, { 4951, 10, -4 }, { 20201, 10, -4 }, { 12324, 10, -4 }, { -18445, 10, -4 }, { 15114, 10, -4 }, { 11374, 10, -4 }, { -1253, 10, -3 }, { -22134, 10, -4 }, { 113, 10, -2 }, { -2953, 10, -4 }, { -13958, 10, -4 }, { -7305, 10, -4 }, { 11056, 10, -4 }, { 6663, 10, -4 }, { 22048, 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 "000DED2200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 406953, 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 { 20297, 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 { "10382601 240 17749099003201320016", "10498660 4 18412823612033717377", "10708813 3 18338521845754332713", "11370993 70 18338512057766159476", "11640471 11 18409730698619891150", "11725454 13 16843583119618139184", "12173636 292 18342453793993131295", "12633257 1 15791729745474260040", "12788726 201 17467363656472088298", "13583140 156 17603305921299914003", "13965767 371 18041822013718242976", "14251764 75 18339659904909120233", "14739800 52 18057299860524839920", "14767858 380 18197478822875092463", "17810953 82 18337112250636386069", "18186145 218 18410862040171053374", "19752476 56 18202007620621972256", "20567600 299 18123463873968265492", "20715895 44 18120642540617577157", "21033648 144 18187357727492700247", "21033648 29 16588016871373723583", "21524375 3 18334013903951578979", "21864079 5 18341336600053179489", "22749437 52 18335702788176888588", "235170 7 16271932644164721933", "23559900 14 17631456665844734510", "245318 6 17969235584082687301", "474 4 18187082862254327915", "49207404 50 17750535003277101307", "5048184 11 18263652912422220412", "5895379 119 17702109071216681464", "6328613 192 18261679298521369156", "7832392 63 18408885153072793926", "84936 182 18341610443031325888", "9981440 41 18048309248338577426" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39576, 10, -2 }, { 934, 10, -2 }, { 334, 10, -2 }, { 111, 10, -2 }, { 381, 10, -2 }, { 32, 10, -2 }, { 9, 10, -2 }, { 547, 10, -2 }, { 24, 10, -2 }, { -113, 10, -2 }, { -37, 10, -2 }, { -13, 10, -2 }, { 31, 10, -2 }, { -155, 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 { 85891, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2171, 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, 11, 37, 31, 5, 24, 18, 29, 38, 8, 13, 32, 35, 10, 27, 34, 23, 9, 15, 17, 33, 26, 7, 30, 12, 36, 25, 40, 16, 21, 2, 14, 6, 4, 39, 28, 19, 3, 20, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.02", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.14", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.41", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 0.14", "5 0.18", "6 -0.14", "7 0.3", "8 0.05", "9 0.46" } }, { 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 { "4", "3 2 3 9 cation", "5 1 2 3 7 9 rings", "6 6 10 11 15 16 19 rings", "6 8 12 13 14 17 18 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 } } }