PC-Compounds ::= { { id { id cid 60182800 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { s, o, o, o, n, n, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 3, 4, 5, 13, 11, 37, 8, 9, 14, 8, 9, 10, 26, 11, 27, 14, 28, 12, 15, 29, 30, 16, 18, 20, 31, 32, 21, 33, 17, 22, 19, 34, 35, 25, 36, 23, 38, 39, 40, 41, 42, 25, 43, 24, 44, 24, 45, 46, 47, 48, 49 }, order { double, double, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 9, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 7, bottom 11, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 14, bottom 7, below 28, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 38794, 10, -4 }, { -2485, 10, -4 }, { 43117, 10, -4 }, { 41272, 10, -4 }, { 22081, 10, -4 }, { 13209, 10, -4 }, { 992, 10, -4 }, { 1147, 10, -3 }, { 12936, 10, -4 }, { -9628, 10, -4 }, { 994, 10, -3 }, { -23241, 10, -4 }, { 45224, 10, -4 }, { 13088, 10, -4 }, { -53, 10, -2 }, { -28128, 10, -4 }, { -2958, 10, -3 }, { -32528, 10, -4 }, { -30617, 10, -4 }, { 60307, 10, -4 }, { -14587, 10, -4 }, { -31243, 10, -4 }, { -40528, 10, -4 }, { -36364, 10, -4 }, { -28201, 10, -4 }, { -3484, 10, -4 }, { 13644, 10, -4 }, { 15597, 10, -4 }, { 17997, 10, -4 }, { 992, 10, -3 }, { 42066, 10, -4 }, { 40923, 10, -4 }, { 5233, 10, -4 }, { -38547, 10, -4 }, { -21044, 10, -4 }, { -43176, 10, -4 }, { -3236, 10, -4 }, { -20749, 10, -4 }, { -33724, 10, -4 }, { 6363, 10, -3 }, { 64917, 10, -4 }, { 64071, 10, -4 }, { -11221, 10, -4 }, { -3003, 10, -3 }, { -41296, 10, -4 }, { -50502, 10, -4 }, { -28486, 10, -4 }, { -44921, 10, -4 }, { -35431, 10, -4 } }, y { { 2086, 10, -4 }, { -1032, 10, -4 }, { 2819, 10, -4 }, { 12827, 10, -4 }, { -1721, 10, -4 }, { -17907, 10, -4 }, { 1936, 10, -4 }, { 3804, 10, -4 }, { 1345, 10, -4 }, { 13061, 10, -4 }, { -4311, 10, -4 }, { 10078, 10, -4 }, { -12893, 10, -4 }, { -9342, 10, -4 }, { 26227, 10, -4 }, { -3829, 10, -4 }, { -12285, 10, -4 }, { 20261, 10, -4 }, { -27272, 10, -4 }, { -12502, 10, -4 }, { 36412, 10, -4 }, { -8696, 10, -4 }, { -29887, 10, -4 }, { -22611, 10, -4 }, { 33429, 10, -4 }, { -8076, 10, -4 }, { 14309, 10, -4 }, { 10981, 10, -4 }, { -2146, 10, -4 }, { -15062, 10, -4 }, { -21198, 10, -4 }, { -14121, 10, -4 }, { 28833, 10, -4 }, { -9017, 10, -4 }, { -10682, 10, -4 }, { 18107, 10, -4 }, { -6451, 10, -4 }, { -31182, 10, -4 }, { -32604, 10, -4 }, { -4212, 10, -4 }, { -11229, 10, -4 }, { -21817, 10, -4 }, { 46666, 10, -4 }, { -2448, 10, -4 }, { -40643, 10, -4 }, { -26493, 10, -4 }, { -28311, 10, -4 }, { -22211, 10, -4 }, { 4136, 10, -3 } }, z { { 2941, 10, -4 }, { 30525, 10, -4 }, { 16717, 10, -4 }, { -6413, 10, -4 }, { 2628, 10, -4 }, { -2654, 10, -3 }, { 702, 10, -4 }, { 11786, 10, -4 }, { -8948, 10, -4 }, { -1682, 10, -4 }, { 24426, 10, -4 }, { -225, 10, -3 }, { -4053, 10, -4 }, { -18713, 10, -4 }, { -326, 10, -3 }, { -593, 10, -4 }, { -13047, 10, -4 }, { -4396, 10, -4 }, { -10085, 10, -4 }, { -5086, 10, -4 }, { -5405, 10, -4 }, { 11573, 10, -4 }, { 1185, 10, -4 }, { 13958, 10, -4 }, { -5973, 10, -4 }, { 1631, 10, -4 }, { 14172, 10, -4 }, { -1347, 10, -3 }, { 31509, 10, -4 }, { 22332, 10, -4 }, { 2331, 10, -4 }, { -1402, 10, -3 }, { -2819, 10, -4 }, { -18465, 10, -4 }, { -19744, 10, -4 }, { -487, 10, -3 }, { 38564, 10, -4 }, { -7291, 10, -4 }, { -1914, 10, -3 }, { -11418, 10, -4 }, { 4761, 10, -4 }, { -9424, 10, -4 }, { -6623, 10, -4 }, { 20391, 10, -4 }, { 3136, 10, -4 }, { -1888, 10, -4 }, { 19031, 10, -4 }, { 20793, 10, -4 }, { -7642, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396511000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 42016, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40615, 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 { "10906281 52 18413390926106902837", "11578080 2 17771940192567857576", "121448 382 17023180560796110409", "12363563 72 18190181372437984131", "12422481 6 18130804372714394111", "12553582 1 18194980740735372807", "12633257 1 15768662060580989519", "12788726 201 18188208822812958890", "13009979 54 17555470770533267067", "13583140 156 18130214974737252054", "14787075 74 17607244547912299832", "15099037 37 18412262852323511853", "17349148 13 17240770596735036786", "17492 89 18335142011962098878", "1813 80 18196671785218338775", "18927931 339 18409736153249644846", "23402539 116 18040719147673159236", "23493267 7 18268139860276553576", "23557571 272 18340774740794909964", "23559900 14 18195808475649348110", "23598288 3 18187662288272178021", "44062 13 18267305340010562966", "57100710 210 18408882940821680238", "633830 44 17458352888394488244", "70251023 43 17975688704479596331", "7970288 3 18192993944435924595", "81228 2 18412823565348317837", "9709674 26 18198625432243551254" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49077, 10, -2 }, { 913, 10, -2 }, { 355, 10, -2 }, { 201, 10, -2 }, { 1148, 10, -2 }, { 188, 10, -2 }, { 78, 10, -2 }, { -476, 10, -2 }, { -44, 10, -2 }, { -53, 10, -1 }, { -102, 10, -2 }, { 57, 10, -2 }, { -102, 10, -2 }, { 99, 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 { 1011709, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2817, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 41, 14, 4, 37, 28, 36, 27, 15, 10, 32, 40, 24, 34, 30, 17, 29, 5, 6, 39, 26, 38, 25, 8, 13, 19, 16, 7, 11, 35, 20, 12, 33, 3, 18, 31, 9, 2, 22, 21, 23 } } } } }, 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 1.33", "10 -0.11", "11 0.28", "12 0.03", "13 0.11", "14 0.38", "15 -0.15", "16 -0.17", "17 0.14", "18 -0.15", "2 -0.68", "21 -0.15", "22 -0.29", "24 0.14", "25 -0.15", "3 -0.65", "33 0.15", "36 0.15", "37 0.4", "4 -0.65", "43 0.15", "44 0.15", "49 0.15", "5 -0.75", "6 -0.56", "7 0.11", "8 0.31", "9 0.49" } }, { 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 { 66, 10, -1 } }, { 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 { "8", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "4 5 7 8 9 rings", "6 10 12 15 18 21 25 rings", "6 16 17 19 22 23 24 rings" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }