PC-Compounds ::= { { id { id cid 4848140 }, 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 }, element { cl, s, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 25, 26, 26, 26, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34 }, aid2 { 29, 11, 16, 14, 26, 15, 33, 27, 10, 10, 13, 16, 27, 28, 45, 24, 13, 20, 17, 18, 19, 22, 15, 21, 17, 23, 35, 21, 36, 23, 37, 24, 38, 39, 25, 40, 41, 25, 42, 27, 43, 44, 29, 30, 31, 32, 46, 34, 47, 34, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 19, ltop 12, lbottom 37, right 23, rtop 16, rbottom 41, parity any, 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 }, conformers { { x { { -79193, 10, -4 }, { 50887, 10, -4 }, { -34696, 10, -4 }, { -19149, 10, -4 }, { -58039, 10, -4 }, { 11134, 10, -3 }, { 104067, 10, -4 }, { 49692, 10, -4 }, { -64733, 10, -4 }, { 102073, 10, -4 }, { 65573, 10, -4 }, { 6115, 10, -4 }, { 62938, 10, -4 }, { -21237, 10, -4 }, { -13429, 10, -4 }, { 42519, 10, -4 }, { 345, 10, -4 }, { -1496, 10, -4 }, { 20673, 10, -4 }, { 78495, 10, -4 }, { -1527, 10, -3 }, { 73631, 10, -4 }, { 28612, 10, -4 }, { 88899, 10, -4 }, { 86521, 10, -4 }, { -43056, 10, -4 }, { -56105, 10, -4 }, { -77736, 10, -4 }, { -85199, 10, -4 }, { -82748, 10, -4 }, { -97988, 10, -4 }, { -95537, 10, -4 }, { -23613, 10, -4 }, { -103158, 10, -4 }, { 6101, 10, -4 }, { 3008, 10, -4 }, { 25021, 10, -4 }, { 80088, 10, -4 }, { -21214, 10, -4 }, { 7188, 10, -3 }, { 24165, 10, -4 }, { 94481, 10, -4 }, { -45121, 10, -4 }, { -38358, 10, -4 }, { -61496, 10, -4 }, { -77585, 10, -4 }, { -104058, 10, -4 }, { -99578, 10, -4 }, { -15177, 10, -4 }, { -28105, 10, -4 }, { -31171, 10, -4 }, { -113116, 10, -4 } }, y { { -31636, 10, -4 }, { 10077, 10, -4 }, { 5529, 10, -4 }, { 24447, 10, -4 }, { 13892, 10, -4 }, { -8459, 10, -4 }, { 5406, 10, -4 }, { -576, 10, -3 }, { -7391, 10, -4 }, { -2016, 10, -4 }, { 2664, 10, -4 }, { 75, 10, -4 }, { -5498, 10, -4 }, { 3802, 10, -4 }, { 13304, 10, -4 }, { 2016, 10, -4 }, { 11427, 10, -4 }, { -9454, 10, -4 }, { -1908, 10, -4 }, { 3972, 10, -4 }, { -7578, 10, -4 }, { -12595, 10, -4 }, { 4225, 10, -4 }, { -3157, 10, -4 }, { -11339, 10, -4 }, { -4481, 10, -4 }, { 1903, 10, -4 }, { -5094, 10, -4 }, { -15458, 10, -4 }, { 7823, 10, -4 }, { -1285, 10, -3 }, { 10432, 10, -4 }, { 23584, 10, -4 }, { 95, 10, -4 }, { 19175, 10, -4 }, { -18367, 10, -4 }, { -9004, 10, -4 }, { 10426, 10, -4 }, { -15025, 10, -4 }, { -19012, 10, -4 }, { 11039, 10, -4 }, { -16967, 10, -4 }, { -12217, 10, -4 }, { -8977, 10, -4 }, { -17018, 10, -4 }, { 16405, 10, -4 }, { -20791, 10, -4 }, { 20507, 10, -4 }, { 21628, 10, -4 }, { 33169, 10, -4 }, { 15745, 10, -4 }, { 2128, 10, -4 } }, z { { 11502, 10, -4 }, { 12037, 10, -4 }, { -15502, 10, -4 }, { -2366, 10, -4 }, { -7266, 10, -4 }, { 5921, 10, -4 }, { 2131, 10, -3 }, { -8285, 10, -4 }, { 178, 10, -4 }, { 11395, 10, -4 }, { 6873, 10, -4 }, { -12015, 10, -4 }, { -4169, 10, -4 }, { -143, 10, -2 }, { -7719, 10, -4 }, { -514, 10, -4 }, { -6567, 10, -4 }, { -18579, 10, -4 }, { -10801, 10, -4 }, { 1221, 10, -3 }, { -19728, 10, -4 }, { -10056, 10, -4 }, { -1691, 10, -4 }, { 6198, 10, -4 }, { -4791, 10, -4 }, { -973, 10, -3 }, { -5489, 10, -4 }, { 5265, 10, -4 }, { 1065, 10, -3 }, { 4676, 10, -4 }, { 15567, 10, -4 }, { 9593, 10, -4 }, { 11154, 10, -4 }, { 15037, 10, -4 }, { -1598, 10, -4 }, { -22866, 10, -4 }, { -17814, 10, -4 }, { 20801, 10, -4 }, { -24951, 10, -4 }, { -18644, 10, -4 }, { 5511, 10, -4 }, { -961, 10, -3 }, { -17205, 10, -4 }, { -892, 10, -4 }, { 839, 10, -4 }, { 663, 10, -4 }, { 19843, 10, -4 }, { 9192, 10, -4 }, { 17849, 10, -4 }, { 13895, 10, -4 }, { 12249, 10, -4 }, { 18866, 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 "0049FA0C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1161528, 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 { 61068, 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 { "10076449 9 15791449327080454093", "10162869 55 13551189988242150422", "10165383 225 16271924904670129735", "10190206 1 11097844182563374743", "10533779 47 17988372485454232470", "11061554 47 12031788033287487290", "11181472 205 13038916529808029606", "11411753 29 16950276343395990381", "11411753 3 17842008693204742765", "11456790 92 17632578270525786169", "12089408 11 15864070945166957972", "12498461 61 17749105608149339363", "12539745 222 17822008689003086485", "12664476 115 14764344925123516706", "12741549 16 18333454245088585853", "13530399 1 15482381058847748288", "13553643 46 16845577504814654609", "13740195 50 18060137630641406201", "14117953 113 8934998201102482610", "14344974 52 10807922774259411335", "15065858 18 17603577514015441868", "15198563 99 7997701912412240495", "15247644 1 16877942724810829754", "155225 1 14692574312748416507", "15706992 2 15051738616345655103", "16728433 110 16225767441650199604", "1754911 235 8286200543936033051", "1818759 1 16805326595908378411", "19315958 150 16774085054957139702", "20105231 36 18408887317910703014", "20609170 92 8430323454928317601", "20721686 146 13901641688908170033", "21585481 151 18261394486080529219", "21895431 317 16370717103137932290", "232437 2 15936410035297755706", "249057 3 8718536220932718150", "3178227 256 18131071545217712381", "335352 9 12035450536251323380", "3711267 37 15482398624868453691", "4073 2 18270951437402862366", "4173938 188 17603300488561702680", "4339292 15 17313097575591057575", "44389302 135 17894908508188359106", "4760202 170 10375575024590823090", "54039377 194 15502095263600203727", "57303763 39 18188778378743111958", "57828716 8 14634862060151365000", "5937810 71 8574450716447535639", "59682541 35 18202003231223002037", "6673363 416 10159700184558484947", "9663363 56 18412824673798059413", "9953998 17 18201721774059520999", "9962374 69 17167866399754503390" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66113, 10, -2 }, { 4331, 10, -2 }, { 183, 10, -2 }, { 174, 10, -2 }, { 1646, 10, -2 }, { 7, 10, -2 }, { -4, 10, -2 }, { 972, 10, -2 }, { -3001, 10, -2 }, { -31, 10, -1 }, { -43, 10, -2 }, { -71, 10, -2 }, { 28, 10, -2 }, { 28, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1422381, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3661, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 143, 41, 153, 75, 6, 129, 106, 52, 144, 87, 171, 128, 118, 74, 73, 70, 88, 31, 139, 89, 11, 46, 71, 86, 26, 108, 38, 158, 45, 84, 172, 162, 101, 114, 30, 109, 85, 62, 100, 61, 166, 140, 159, 142, 154, 44, 57, 117, 78, 132, 147, 33, 115, 119, 2, 131, 137, 5, 20, 90, 103, 110, 18, 66, 65, 80, 64, 141, 146, 14, 125, 19, 92, 81, 82, 67, 29, 151, 134, 107, 79, 53, 138, 40, 136, 97, 111, 68, 135, 83, 12, 15, 72, 32, 16, 126, 145, 59, 112, 127, 170, 173, 105, 27, 93, 69, 123, 95, 50, 77, 23, 8, 63, 163, 60, 39, 99, 120, 49, 91, 121, 76, 174, 130, 167, 4, 42, 150, 58, 51, 113, 13, 148, 54, 165, 168, 124, 149, 122, 98, 22, 156, 17, 116, 43, 96, 133, 157, 94, 160, 10, 24, 176, 7, 161, 47, 164, 152, 169, 28, 34, 48, 21, 9, 104, 155, 102, 55, 37, 3, 35, 56, 36, 175, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.18", "10 0.91", "11 0.04", "12 0.03", "13 0.23", "14 0.08", "15 0.08", "16 0.33", "17 -0.15", "18 -0.15", "19 -0.18", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.11", "24 0.13", "25 -0.15", "26 0.34", "27 0.57", "28 0.12", "29 0.18", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.28", "34 -0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "52 0.15", "6 -0.52", "7 -0.52", "8 -0.57", "9 -0.55" } }, { 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 { 9, 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 { "12", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "5 2 8 11 13 16 rings", "6 11 13 20 22 24 25 rings", "6 12 14 15 17 18 21 rings", "6 28 29 30 31 32 34 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }