PC-Compounds ::= { { id { id cid 12332652 }, 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 }, element { o, n, n, n, 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, 2, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21 }, aid2 { 8, 5, 6, 8, 5, 10, 9, 21, 31, 9, 11, 12, 8, 10, 13, 22, 23, 14, 15, 16, 17, 24, 18, 25, 20, 26, 19, 27, 28, 29, 30, 19, 32, 20, 33, 34, 35, 36, 37, 38 }, order { double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -4836, 10, -4 }, { 2365, 10, -4 }, { -13963, 10, -4 }, { 10827, 10, -4 }, { -1594, 10, -4 }, { 16183, 10, -4 }, { -21319, 10, -4 }, { -72, 10, -2 }, { 8759, 10, -4 }, { -2409, 10, -3 }, { 22391, 10, -4 }, { 23217, 10, -4 }, { -31696, 10, -4 }, { -37438, 10, -4 }, { 35811, 10, -4 }, { 15009, 10, -4 }, { 36637, 10, -4 }, { -44948, 10, -4 }, { 42933, 10, -4 }, { -47824, 10, -4 }, { 20777, 10, -4 }, { 4856, 10, -4 }, { 18048, 10, -4 }, { 18403, 10, -4 }, { -29668, 10, -4 }, { -39832, 10, -4 }, { 40875, 10, -4 }, { 214, 10, -2 }, { 6524, 10, -4 }, { 11398, 10, -4 }, { 2049, 10, -4 }, { 42181, 10, -4 }, { -53026, 10, -4 }, { 53382, 10, -4 }, { -58145, 10, -4 }, { 30482, 10, -4 }, { 22138, 10, -4 }, { 17615, 10, -4 } }, y { { 22242, 10, -4 }, { 1159, 10, -4 }, { -15, 10, -1 }, { -29004, 10, -4 }, { -11458, 10, -4 }, { 5064, 10, -4 }, { 6765, 10, -4 }, { 10829, 10, -4 }, { -22194, 10, -4 }, { -5901, 10, -4 }, { 1081, 10, -3 }, { 2992, 10, -4 }, { 15552, 10, -4 }, { -9716, 10, -4 }, { 14533, 10, -4 }, { 13121, 10, -4 }, { 6713, 10, -4 }, { 11625, 10, -4 }, { 12484, 10, -4 }, { -997, 10, -4 }, { -3962, 10, -3 }, { -29077, 10, -4 }, { -17899, 10, -4 }, { -1478, 10, -4 }, { 25454, 10, -4 }, { -19559, 10, -4 }, { 1904, 10, -3 }, { 17743, 10, -4 }, { 1985, 10, -3 }, { 3652, 10, -4 }, { -33098, 10, -4 }, { 5121, 10, -4 }, { 18414, 10, -4 }, { 15382, 10, -4 }, { -4064, 10, -4 }, { -35576, 10, -4 }, { -44503, 10, -4 }, { -47226, 10, -4 } }, z { { -8115, 10, -4 }, { -464, 10, -4 }, { 5729, 10, -4 }, { -5878, 10, -4 }, { 404, 10, -3 }, { -1072, 10, -4 }, { -2609, 10, -4 }, { -422, 10, -3 }, { 6706, 10, -4 }, { 2535, 10, -4 }, { 996, 10, -3 }, { -12886, 10, -4 }, { -5939, 10, -4 }, { 4322, 10, -4 }, { 917, 10, -3 }, { 22746, 10, -4 }, { -13675, 10, -4 }, { -4116, 10, -4 }, { -2649, 10, -4 }, { 1022, 10, -4 }, { -4609, 10, -4 }, { 143, 10, -2 }, { 10534, 10, -4 }, { -21542, 10, -4 }, { -9922, 10, -4 }, { 8277, 10, -4 }, { 17664, 10, -4 }, { 3035, 10, -3 }, { 21139, 10, -4 }, { 26884, 10, -4 }, { -908, 10, -3 }, { -22877, 10, -4 }, { -6686, 10, -4 }, { -3265, 10, -4 }, { 2445, 10, -4 }, { -1556, 10, -4 }, { -14308, 10, -4 }, { 2603, 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 "00BC2E6C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 820237, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30475, 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 { "10366900 7 18343860039759072121", "10498660 4 18334292072072822053", "11132069 177 18260266373711478445", "11963148 33 18116431638727719851", "12236239 1 17095238168209699572", "12730499 353 18341902896134485363", "12788726 201 16884154089107672866", "13140716 1 17901677286778893987", "13533116 47 18200027336351384889", "13544592 145 18272100430520225820", "15502722 9 18338519638130339879", "15536298 74 18336828581057565535", "1601671 61 18187083957814302165", "16945 1 18262516013404254191", "17980427 26 17773288275654619432", "18186145 218 18059861704688497801", "200 152 15626233428340814352", "20028762 73 17910120440806615639", "20905425 154 18267307525668615686", "21120745 212 17121716315478331214", "22182313 1 18114462250287222719", "2334 1 18261391105682472667", "23366157 5 17895760560769190586", "23402539 116 18339355379021526540", "23419403 2 17404544842330857626", "23493267 7 17603875536646465384", "23526113 38 17988097659302458794", "23559900 14 18335986372214442636", "2748010 2 18188489056670760247", "298252 57 18041570259846343712", "3323516 105 18343028765443683654", "350125 39 18046910372726239045", "465052 167 17386858386096637483", "495365 180 18129360641090682417", "5104073 3 18262242097965786681", "5265222 85 18265625462948468708", "59755656 215 18261675874646112910", "633830 44 17988640834884077673", "6442390 28 18268989954589779458", "7364860 26 18268988696169844294", "81228 2 17333360702527655474", "9709674 26 18261678078154317523" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41136, 10, -2 }, { 789, 10, -2 }, { 298, 10, -2 }, { 127, 10, -2 }, { 484, 10, -2 }, { 382, 10, -2 }, { 39, 10, -2 }, { -302, 10, -2 }, { -87, 10, -2 }, { -201, 10, -2 }, { -26, 10, -2 }, { -106, 10, -2 }, { -47, 10, -2 }, { 95, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 896268, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2244, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 6, 4, 3, 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 { "30", "1 -0.57", "10 0.18", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.24", "20 -0.15", "21 0.27", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.63", "31 0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.9", "5 0.45", "6 0.12", "7 0.09", "8 0.54", "9 0.33" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 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 { "6", "1 1 acceptor", "1 4 cation", "1 4 donor", "6 2 3 5 7 8 10 rings", "6 6 11 12 15 17 19 rings", "6 7 10 13 14 18 20 rings" } } }, count { heavy-atom 21, 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 1 } } }