PC-Compounds ::= { { id { id cid 53377427 }, 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 }, element { s, 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, 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, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 15, 16, 17, 17, 17, 18, 21, 21, 22, 22, 23, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 18, 19, 23, 26, 24, 27, 20, 9, 16, 32, 15, 19, 19, 20, 35, 9, 11, 14, 12, 11, 13, 15, 28, 13, 29, 30, 16, 31, 18, 33, 20, 21, 22, 34, 24, 36, 23, 37, 25, 25, 38, 39, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, double, single, 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, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -5893, 10, -4 }, { 6011, 10, -3 }, { 62213, 10, -4 }, { 13233, 10, -4 }, { -73031, 10, -4 }, { -11312, 10, -4 }, { 11988, 10, -4 }, { -59456, 10, -4 }, { -60047, 10, -4 }, { -35901, 10, -4 }, { -47141, 10, -4 }, { -48895, 10, -4 }, { -36788, 10, -4 }, { -72527, 10, -4 }, { -23306, 10, -4 }, { -80647, 10, -4 }, { 33466, 10, -4 }, { -22393, 10, -4 }, { -1458, 10, -4 }, { 18619, 10, -4 }, { 40963, 10, -4 }, { 399, 10, -2 }, { 53832, 10, -4 }, { 54896, 10, -4 }, { 6133, 10, -3 }, { 51833, 10, -4 }, { 76413, 10, -4 }, { -4669, 10, -3 }, { -49579, 10, -4 }, { -2808, 10, -3 }, { -75665, 10, -4 }, { -76439, 10, -4 }, { -91154, 10, -4 }, { -3017, 10, -3 }, { 1762, 10, -3 }, { 36085, 10, -4 }, { 33845, 10, -4 }, { 72118, 10, -4 }, { 45683, 10, -4 }, { 4587, 10, -3 }, { 58491, 10, -4 }, { 79796, 10, -4 }, { 80169, 10, -4 }, { 80625, 10, -4 } }, y { { -25909, 10, -4 }, { -21126, 10, -4 }, { 25899, 10, -4 }, { 1461, 10, -3 }, { 15239, 10, -4 }, { -1826, 10, -4 }, { -7781, 10, -4 }, { -2461, 10, -4 }, { 11349, 10, -4 }, { -1612, 10, -4 }, { -9056, 10, -4 }, { 18921, 10, -4 }, { 12161, 10, -4 }, { -671, 10, -3 }, { -8267, 10, -4 }, { 4395, 10, -4 }, { 3494, 10, -4 }, { -21365, 10, -4 }, { -10163, 10, -4 }, { 4093, 10, -4 }, { 15115, 10, -4 }, { -8685, 10, -4 }, { -9243, 10, -4 }, { 14557, 10, -4 }, { 2378, 10, -4 }, { -32611, 10, -4 }, { 24605, 10, -4 }, { -19768, 10, -4 }, { 29642, 10, -4 }, { 17975, 10, -4 }, { -16804, 10, -4 }, { 2473, 10, -3 }, { 5542, 10, -4 }, { -28419, 10, -4 }, { -15731, 10, -4 }, { 24668, 10, -4 }, { -1747, 10, -3 }, { 1294, 10, -4 }, { -31786, 10, -4 }, { -34724, 10, -4 }, { -4118, 10, -3 }, { 2126, 10, -3 }, { 18221, 10, -4 }, { 34584, 10, -4 } }, z { { -9773, 10, -4 }, { 5604, 10, -4 }, { -2332, 10, -4 }, { 3736, 10, -4 }, { 345, 10, -3 }, { -2103, 10, -4 }, { -3534, 10, -4 }, { 3032, 10, -4 }, { 1037, 10, -4 }, { -2558, 10, -4 }, { 1197, 10, -4 }, { -2721, 10, -4 }, { -4486, 10, -4 }, { 6716, 10, -4 }, { -4436, 10, -4 }, { 6892, 10, -4 }, { 866, 10, -4 }, { -8652, 10, -4 }, { -4591, 10, -4 }, { 449, 10, -4 }, { -951, 10, -4 }, { 3069, 10, -4 }, { 3454, 10, -4 }, { -566, 10, -4 }, { 1636, 10, -4 }, { 7382, 10, -4 }, { -1817, 10, -4 }, { 2938, 10, -4 }, { -4232, 10, -4 }, { -7459, 10, -4 }, { 9, 10, -1 }, { 2777, 10, -4 }, { 9154, 10, -4 }, { -11234, 10, -4 }, { -6401, 10, -4 }, { -2728, 10, -4 }, { 4896, 10, -4 }, { 2046, 10, -4 }, { 16409, 10, -4 }, { -1561, 10, -4 }, { 8853, 10, -4 }, { 8049, 10, -4 }, { -9885, 10, -4 }, { -342, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E799300000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 825208, 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 { 50839, 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 { "10 15 18408608080463591195", "10369192 42 18201721769316141693", "10411042 1 17976537214456942194", "10554248 39 18270670992083913534", "106641 1 18040720311904754161", "10939801 23 18411138078104964588", "11646440 116 17561366175681852129", "11719270 70 18060417976084338191", "12107183 9 18340198580102717914", "12166972 35 18261115162239134685", "12236239 1 18410290324073524515", "12516196 113 11602543130615073479", "12596602 18 18187364320399271033", "12788726 201 17632584829463138464", "13533116 47 18412822474236636370", "13785724 45 17909269083915318870", "14251764 18 18341611542389953117", "14341114 176 18187366528007159901", "14347424 109 18409443666425063154", "14849402 71 18340488966915106265", "14933364 13 18408042909431965457", "15183329 4 17775571943914358993", "15188451 53 9079127639652921244", "15301273 46 17168141209553887127", "15461852 350 17703788163580739981", "1577012 14 18272083928760177879", "15840311 113 18334297547949772806", "16989713 51 16915930955109740719", "19611394 137 18115884048013815427", "20281389 69 18407759226968827709", "21033648 29 18059281184197831784", "21130935 74 18334860506841976955", "21781055 127 16916519060101135666", "21792938 169 17702374058426451575", "22224240 67 16298103215813011553", "23081809 10 18201991153411255095", "2838139 119 17917701388827360749", "3004659 81 18412827963458015542", "3411729 13 18411983524757356103", "397830 11 17386582378254533457", "4073 2 18114185293347569562", "4197921 191 18411421700269781376", "5104073 3 18335690698302997258", "5385378 56 18059018276676614231", "59682541 35 18334303106644957529", "59755656 520 18334571357085813959", "6328613 192 18341895229385935200", "6669772 16 17489595528472806735", "9996256 80 18342172289378910871" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52695, 10, -2 }, { 2399, 10, -2 }, { 282, 10, -2 }, { 8, 10, -1 }, { 666, 10, -2 }, { 86, 10, -2 }, { -3, 10, -2 }, { -1004, 10, -2 }, { 502, 10, -2 }, { -451, 10, -2 }, { -15, 10, -2 }, { 24, 10, -2 }, { 27, 10, -2 }, { -127, 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 { 1153765, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2896, 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 { 7, 16, 20, 11, 15, 24, 9, 18, 27, 21, 17, 26, 14, 30, 19, 6, 22, 4, 8, 1, 29, 25, 13, 23, 12, 5, 28, 3, 10, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.08", "10 0.05", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.17", "16 -0.3", "17 0.09", "18 -0.11", "19 0.44", "2 -0.36", "20 0.54", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 -0.15", "26 0.28", "27 0.28", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.27", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 0.03", "6 -0.57", "7 -0.49", "9 -0.15" } }, { 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 { 6, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 7 donor", "5 1 6 15 18 19 rings", "5 5 8 9 14 16 rings", "6 17 21 22 23 24 25 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 27, 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 } } }