PC-Compounds ::= { { id { id cid 60184505 }, 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, 58, 59, 60, 61, 62, 63, 64 }, element { f, o, o, o, o, n, n, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36 }, aid2 { 27, 9, 11, 14, 48, 16, 17, 10, 17, 46, 16, 18, 47, 17, 20, 51, 10, 14, 37, 12, 38, 13, 15, 39, 13, 40, 41, 44, 45, 16, 42, 43, 19, 49, 50, 21, 22, 27, 28, 24, 52, 25, 53, 24, 25, 26, 54, 55, 29, 30, 31, 32, 56, 34, 57, 35, 58, 33, 59, 33, 60, 61, 36, 62, 36, 63, 64 }, order { single, single, single, single, single, double, double, 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, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 10, bottom 14, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 9, bottom 12, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 15, bottom 13, below 39, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -8756, 10, -4 }, { 45473, 10, -4 }, { 57172, 10, -4 }, { 37974, 10, -4 }, { -1698, 10, -4 }, { 17358, 10, -4 }, { 27206, 10, -4 }, { -1082, 10, -4 }, { 40428, 10, -4 }, { 25388, 10, -4 }, { 45128, 10, -4 }, { 22781, 10, -4 }, { 31915, 10, -4 }, { 43539, 10, -4 }, { 48079, 10, -4 }, { 37423, 10, -4 }, { 4137, 10, -4 }, { 15749, 10, -4 }, { 2864, 10, -4 }, { -14027, 10, -4 }, { -552, 10, -3 }, { -719, 10, -4 }, { -2107, 10, -3 }, { -17487, 10, -4 }, { -12686, 10, -4 }, { -33487, 10, -4 }, { -17561, 10, -4 }, { -23273, 10, -4 }, { -45187, 10, -4 }, { -33759, 10, -4 }, { -30339, 10, -4 }, { -36052, 10, -4 }, { -39586, 10, -4 }, { -57161, 10, -4 }, { -45731, 10, -4 }, { -57433, 10, -4 }, { 45822, 10, -4 }, { 221, 10, -2 }, { 53108, 10, -4 }, { 13392, 10, -4 }, { 299, 10, -2 }, { 57552, 10, -4 }, { 4924, 10, -3 }, { 41866, 10, -4 }, { 37545, 10, -4 }, { 21169, 10, -4 }, { 27934, 10, -4 }, { 58911, 10, -4 }, { 16868, 10, -4 }, { 15693, 10, -4 }, { 509, 10, -3 }, { -2852, 10, -4 }, { 5681, 10, -4 }, { -23915, 10, -4 }, { -15333, 10, -4 }, { -21306, 10, -4 }, { -45151, 10, -4 }, { -2473, 10, -3 }, { -33088, 10, -4 }, { -43265, 10, -4 }, { -49537, 10, -4 }, { -66272, 10, -4 }, { -45945, 10, -4 }, { -66755, 10, -4 } }, y { { 31293, 10, -4 }, { 2662, 10, -4 }, { 27637, 10, -4 }, { -7178, 10, -4 }, { 16902, 10, -4 }, { 13269, 10, -4 }, { -2563, 10, -3 }, { 22328, 10, -4 }, { 10596, 10, -4 }, { 7791, 10, -4 }, { -11418, 10, -4 }, { -6974, 10, -4 }, { -15779, 10, -4 }, { 25226, 10, -4 }, { -18706, 10, -4 }, { -16294, 10, -4 }, { 17506, 10, -4 }, { -257, 10, -2 }, { -2407, 10, -3 }, { 275, 10, -2 }, { -13273, 10, -4 }, { -33349, 10, -4 }, { -21035, 10, -4 }, { -11755, 10, -4 }, { -31832, 10, -4 }, { -19465, 10, -4 }, { 319, 10, -2 }, { 28183, 10, -4 }, { -25303, 10, -4 }, { -12114, 10, -4 }, { 36982, 10, -4 }, { 33264, 10, -4 }, { 37664, 10, -4 }, { -23791, 10, -4 }, { -10601, 10, -4 }, { -1644, 10, -3 }, { 7631, 10, -4 }, { 12228, 10, -4 }, { -13631, 10, -4 }, { -1054, 10, -3 }, { -26407, 10, -4 }, { -15127, 10, -4 }, { -29477, 10, -4 }, { 27702, 10, -4 }, { 31843, 10, -4 }, { 13221, 10, -4 }, { -33132, 10, -4 }, { 37017, 10, -4 }, { -17939, 10, -4 }, { -3535, 10, -3 }, { 22136, 10, -4 }, { -5948, 10, -4 }, { -41843, 10, -4 }, { -3289, 10, -4 }, { -39161, 10, -4 }, { 2496, 10, -3 }, { -31065, 10, -4 }, { -7482, 10, -4 }, { 40405, 10, -4 }, { 33788, 10, -4 }, { 41617, 10, -4 }, { -28336, 10, -4 }, { -487, 10, -3 }, { -1526, 10, -3 } }, z { { 28516, 10, -4 }, { -506, 10, -3 }, { -15952, 10, -4 }, { 23831, 10, -4 }, { -19558, 10, -4 }, { -6983, 10, -4 }, { 14686, 10, -4 }, { 3272, 10, -4 }, { -15872, 10, -4 }, { -17644, 10, -4 }, { -7931, 10, -4 }, { -18024, 10, -4 }, { -13707, 10, -4 }, { -12958, 10, -4 }, { 512, 10, -3 }, { 15622, 10, -4 }, { -8763, 10, -4 }, { 2349, 10, -3 }, { 15958, 10, -4 }, { 5665, 10, -4 }, { 18734, 10, -4 }, { 6179, 10, -4 }, { 1951, 10, -4 }, { 11731, 10, -4 }, { -823, 10, -4 }, { -5307, 10, -4 }, { 18421, 10, -4 }, { -4757, 10, -4 }, { -451, 10, -4 }, { -17157, 10, -4 }, { 20755, 10, -4 }, { -2422, 10, -4 }, { 10333, 10, -4 }, { -7446, 10, -4 }, { -24153, 10, -4 }, { -19297, 10, -4 }, { -24986, 10, -4 }, { -27118, 10, -4 }, { -1512, 10, -3 }, { -22154, 10, -4 }, { -14676, 10, -4 }, { 9348, 10, -4 }, { 3399, 10, -4 }, { -2426, 10, -4 }, { -1929, 10, -3 }, { 2432, 10, -4 }, { 7877, 10, -4 }, { -14065, 10, -4 }, { 31139, 10, -4 }, { 28687, 10, -4 }, { 11352, 10, -4 }, { 26305, 10, -4 }, { 3942, 10, -4 }, { 14023, 10, -4 }, { -8408, 10, -4 }, { -14882, 10, -4 }, { 8772, 10, -4 }, { -21073, 10, -4 }, { 30688, 10, -4 }, { -10527, 10, -4 }, { 12152, 10, -4 }, { -3665, 10, -4 }, { -33375, 10, -4 }, { -24743, 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 "039657B900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 855512, 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 { 60952, 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 { "10190206 1 18044114538796945220", "10675989 125 18117276071751010621", "11513181 2 18269281153599977702", "12156800 1 18199729385273602257", "12355185 1 18054778748986983560", "12788726 201 18342177803705001023", "13165054 235 18119224200766673927", "13636023 20 17553478484958451574", "140371 6 18046644565853664692", "14464042 87 18334566924041053071", "14681490 219 18268431403168016823", "15297060 5 17913760631267754243", "15351339 4 18189322615291461499", "15968369 153 18413114961409209089", "20737093 15 17470131819657897165", "20764821 26 18334860476787462784", "3027735 51 18341623598532127119", "3388396 114 18337962306410886372", "38695281 34 17763756390679641645", "469060 322 16955593404958878779", "50150288 127 18057629631865714937", "513532 50 17840564201292762231", "56611832 30 17265494379124183863", "5895379 119 18340204086108087150", "6036956 94 17830471813926367556", "6287921 2 17045421168849692355" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69517, 10, -2 }, { 1128, 10, -2 }, { 571, 10, -2 }, { 263, 10, -2 }, { 177, 10, -2 }, { 39, 10, -1 }, { 59, 10, -2 }, { -174, 10, -2 }, { -548, 10, -2 }, { -478, 10, -2 }, { 236, 10, -2 }, { 23, 10, -2 }, { 33, 10, -2 }, { -493, 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 { 1493942, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3817, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 68, 55, 2, 105, 108, 86, 106, 109, 58, 3, 60, 30, 81, 104, 27, 40, 111, 28, 87, 37, 74, 10, 59, 25, 56, 97, 21, 50, 64, 61, 31, 14, 16, 34, 84, 94, 101, 89, 69, 17, 63, 72, 103, 19, 93, 15, 82, 77, 88, 8, 44, 67, 11, 85, 24, 62, 112, 13, 100, 79, 48, 75, 83, 57, 92, 20, 102, 51, 32, 38, 49, 29, 43, 91, 41, 71, 39, 35, 80, 66, 22, 78, 98, 107, 76, 45, 4, 99, 12, 26, 52, 110, 23, 70, 95, 46, 96, 18, 53, 47, 54, 42, 6, 65, 73, 9, 7, 90, 33, 36, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.19", "10 0.44", "11 0.42", "12 -0.29", "13 -0.29", "14 0.28", "15 0.06", "16 0.57", "17 0.69", "18 0.44", "19 -0.14", "2 -0.56", "20 0.12", "21 -0.15", "22 -0.15", "24 -0.15", "25 -0.15", "27 0.19", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.57", "40 0.15", "41 0.15", "46 0.37", "47 0.37", "48 0.4", "5 -0.57", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.73", "8 -0.55", "9 0.28" } }, { 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 { 118, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "6 19 21 22 23 24 25 rings", "6 2 9 10 11 12 13 rings", "6 20 27 28 31 32 33 rings", "6 26 29 30 34 35 36 rings" } } }, count { heavy-atom 36, 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 6 } } }