PC-Compounds ::= { { id { id cid 53495148 }, 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, 50, 51, 52, 53, 54, 55, 56, 57 }, element { s, o, o, o, o, o, n, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32, 34, 34, 34 }, aid2 { 10, 14, 18, 21, 25, 54, 25, 33, 34, 33, 10, 15, 9, 10, 11, 12, 35, 36, 13, 37, 25, 38, 39, 16, 17, 15, 22, 23, 19, 40, 20, 41, 19, 20, 42, 43, 24, 44, 45, 26, 46, 27, 47, 28, 29, 27, 48, 49, 31, 50, 32, 51, 31, 32, 33, 52, 53, 55, 56, 57 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 10, right 11, rtop 37, rbottom 13, parity opposite, type planar } }, 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, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 43866, 10, -4 }, { -23506, 10, -4 }, { 86858, 10, -4 }, { 82522, 10, -4 }, { -93267, 10, -4 }, { -90141, 10, -4 }, { 33572, 10, -4 }, { 41354, 10, -4 }, { 55702, 10, -4 }, { 3905, 10, -3 }, { 31379, 10, -4 }, { 64661, 10, -4 }, { 17025, 10, -4 }, { 3822, 10, -3 }, { 33025, 10, -4 }, { 10387, 10, -4 }, { 10042, 10, -4 }, { -10216, 10, -4 }, { -3234, 10, -4 }, { -3579, 10, -4 }, { -29665, 10, -4 }, { 38377, 10, -4 }, { 27808, 10, -4 }, { -44269, 10, -4 }, { 7874, 10, -3 }, { 33153, 10, -4 }, { 27933, 10, -4 }, { -48395, 10, -4 }, { -53718, 10, -4 }, { -71418, 10, -4 }, { -6197, 10, -3 }, { -67291, 10, -4 }, { -85572, 10, -4 }, { -107431, 10, -4 }, { 59675, 10, -4 }, { 56119, 10, -4 }, { 33762, 10, -4 }, { 65097, 10, -4 }, { 6086, 10, -3 }, { 1561, 10, -3 }, { 15083, 10, -4 }, { -7721, 10, -4 }, { -8967, 10, -4 }, { -25227, 10, -4 }, { -28629, 10, -4 }, { 42437, 10, -4 }, { 23704, 10, -4 }, { 33178, 10, -4 }, { 23912, 10, -4 }, { -41117, 10, -4 }, { -50648, 10, -4 }, { -64971, 10, -4 }, { -74285, 10, -4 }, { 96009, 10, -4 }, { -111121, 10, -4 }, { -109917, 10, -4 }, { -112144, 10, -4 } }, y { { 11274, 10, -4 }, { -10929, 10, -4 }, { -15191, 10, -4 }, { -23918, 10, -4 }, { -5495, 10, -4 }, { 1035, 10, -3 }, { 8299, 10, -4 }, { -12757, 10, -4 }, { -17201, 10, -4 }, { 1842, 10, -4 }, { -21799, 10, -4 }, { -13089, 10, -4 }, { -18969, 10, -4 }, { 25438, 10, -4 }, { 21845, 10, -4 }, { -1163, 10, -3 }, { -23611, 10, -4 }, { -1357, 10, -3 }, { -8929, 10, -4 }, { -20911, 10, -4 }, { -3371, 10, -4 }, { 3877, 10, -3 }, { 31973, 10, -4 }, { -1796, 10, -4 }, { -18057, 10, -4 }, { 48597, 10, -4 }, { 45264, 10, -4 }, { 7176, 10, -4 }, { -9302, 10, -4 }, { 1137, 10, -4 }, { 8643, 10, -4 }, { -7833, 10, -4 }, { 2657, 10, -4 }, { -4906, 10, -4 }, { -13262, 10, -4 }, { -28127, 10, -4 }, { -32416, 10, -4 }, { -2187, 10, -4 }, { -17366, 10, -4 }, { -8029, 10, -4 }, { -29336, 10, -4 }, { -3161, 10, -4 }, { -24547, 10, -4 }, { 6648, 10, -4 }, { -8517, 10, -4 }, { 41446, 10, -4 }, { 2948, 10, -3 }, { 58979, 10, -4 }, { 53043, 10, -4 }, { 13067, 10, -4 }, { -16346, 10, -4 }, { 15686, 10, -4 }, { -13887, 10, -4 }, { -18405, 10, -4 }, { 5172, 10, -4 }, { -7859, 10, -4 }, { -11919, 10, -4 } }, z { { 16031, 10, -4 }, { -2934, 10, -4 }, { -14967, 10, -4 }, { 5574, 10, -4 }, { 3581, 10, -4 }, { -12823, 10, -4 }, { -743, 10, -3 }, { 3192, 10, -4 }, { 5115, 10, -4 }, { 2599, 10, -4 }, { 2374, 10, -4 }, { -6555, 10, -4 }, { 994, 10, -4 }, { 7982, 10, -4 }, { -4492, 10, -4 }, { 10824, 10, -4 }, { -10153, 10, -4 }, { -1642, 10, -4 }, { 9506, 10, -4 }, { -11471, 10, -4 }, { 7484, 10, -4 }, { 12387, 10, -4 }, { -1283, 10, -3 }, { 4418, 10, -4 }, { -4485, 10, -4 }, { 3942, 10, -4 }, { -8508, 10, -4 }, { -5434, 10, -4 }, { 11417, 10, -4 }, { -1288, 10, -4 }, { -8286, 10, -4 }, { 8564, 10, -4 }, { -4265, 10, -4 }, { 158, 10, -3 }, { 14554, 10, -4 }, { 621, 10, -3 }, { 2665, 10, -4 }, { -7526, 10, -4 }, { -15902, 10, -4 }, { 19653, 10, -4 }, { -179, 10, -2 }, { 17519, 10, -4 }, { -20178, 10, -4 }, { 8201, 10, -4 }, { 17125, 10, -4 }, { 22095, 10, -4 }, { -22575, 10, -4 }, { 7161, 10, -4 }, { -14941, 10, -4 }, { -10952, 10, -4 }, { 19102, 10, -4 }, { -16, 10, -1 }, { 14261, 10, -4 }, { -13496, 10, -4 }, { 3701, 10, -4 }, { -8657, 10, -4 }, { 8515, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0330456C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1005652, 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 { 50878, 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 { "10050765 1 18194964269325282850", "10673678 19 18271247230903245211", "11621639 179 18335137618511710292", "12166972 35 18272653437592728280", "12664476 115 18040996224603294247", "13617811 41 15554454011651971609", "13878862 14 18336249236887149109", "14068700 675 18059580149057299608", "14117953 113 18343304743163033494", "14556957 393 17632583730468800393", "14725015 67 18334292041802153628", "15183329 4 14333133005245809395", "15198563 99 18194419805897236156", "15328684 2 13768473229824076901", "15347590 135 11530762639625491166", "15392192 104 14634874145919960057", "15419008 47 17822287946684396109", "15439362 3 18194123156595430520", "15840311 113 17775279483023150594", "15849732 13 18131351887188570974", "18335252 114 18413106156520348054", "19301679 30 18047743803585300322", "23576562 1 18339930436857124678", "24893992 56 18334294270795488475", "249057 3 18343021090675261854", "3044373 193 18410014342929756067", "335352 9 18343024380968136414", "335507 130 18060417998476591735", "397830 11 18042695069243255723", "44317340 157 18340767139335434739", "4625314 4 18411139169490796843", "5109719 28 18188214303613572761", "58902169 19 18060128869256100375", "59521099 67 18131349722140406816", "6086070 43 18339375153330733330", "9663363 56 18411418390015852602" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66923, 10, -2 }, { 2866, 10, -2 }, { 445, 10, -2 }, { 125, 10, -2 }, { 6278, 10, -2 }, { 698, 10, -2 }, { -2, 10, -2 }, { -723, 10, -2 }, { 284, 10, -2 }, { -1162, 10, -2 }, { 4, 10, -1 }, { -64, 10, -2 }, { 25, 10, -2 }, { 164, 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 { 1440195, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3697, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 4, 22, 17, 29, 9, 25, 7, 19, 23, 24, 5, 3, 21, 11, 13, 27, 15, 10, 14, 6, 16, 20, 28, 8, 18, 26, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.08", "10 0.33", "11 -0.18", "12 0.06", "13 0.03", "14 0.04", "15 0.23", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.42", "22 -0.15", "23 -0.15", "24 -0.14", "25 0.66", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 0.09", "31 -0.15", "32 -0.15", "33 0.63", "34 0.28", "37 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.43", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.5", "6 -0.57", "7 -0.57", "8 -0.09", "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 { 1, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "3 3 4 25 anion", "5 1 7 10 14 15 rings", "6 13 16 17 18 19 20 rings", "6 14 15 22 23 26 27 rings", "6 24 28 29 30 31 32 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }