PC-Compounds ::= { { id { id cid 5281377 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 14, 15, 15, 17, 11, 39, 12, 40, 13, 41, 16, 42, 20, 25, 22, 46, 23, 31, 51, 12, 13, 32, 14, 33, 15, 34, 16, 35, 36, 37, 38, 18, 19, 20, 43, 22, 44, 21, 22, 23, 24, 25, 26, 45, 27, 28, 29, 47, 30, 48, 31, 49, 31, 50 }, order { 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, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 13, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 11, bottom 14, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 5, top 15, bottom 11, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 16, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 2, bottom 13, below 36, parity clockwise, 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 }, conformers { { x { { 35881, 10, -4 }, { 28403, 10, -4 }, { 75141, 10, -4 }, { 68674, 10, -4 }, { 54346, 10, -4 }, { 27805, 10, -4 }, { -15301, 10, -4 }, { -5991, 10, -4 }, { -29548, 10, -4 }, { -89122, 10, -4 }, { 62977, 10, -4 }, { 59375, 10, -4 }, { 51972, 10, -4 }, { 45227, 10, -4 }, { 38198, 10, -4 }, { 40969, 10, -4 }, { 15371, 10, -4 }, { 6394, 10, -4 }, { 11032, 10, -4 }, { -694, 10, -3 }, { -11276, 10, -4 }, { -2298, 10, -4 }, { -25405, 10, -4 }, { -34177, 10, -4 }, { -28488, 10, -4 }, { -48555, 10, -4 }, { -57761, 10, -4 }, { -53031, 10, -4 }, { -71384, 10, -4 }, { -66654, 10, -4 }, { -75831, 10, -4 }, { 64977, 10, -4 }, { 60242, 10, -4 }, { 52153, 10, -4 }, { 44537, 10, -4 }, { 37608, 10, -4 }, { 47524, 10, -4 }, { 40873, 10, -4 }, { 81884, 10, -4 }, { 67931, 10, -4 }, { 63225, 10, -4 }, { 22088, 10, -4 }, { 9801, 10, -4 }, { 1799, 10, -3 }, { -33885, 10, -4 }, { 1717, 10, -4 }, { -54452, 10, -4 }, { -46002, 10, -4 }, { -7843, 10, -3 }, { -70057, 10, -4 }, { -93999, 10, -4 } }, y { { 6766, 10, -4 }, { -15149, 10, -4 }, { -4818, 10, -4 }, { 20947, 10, -4 }, { -24581, 10, -4 }, { 31909, 10, -4 }, { -2986, 10, -4 }, { -12086, 10, -4 }, { -5085, 10, -4 }, { 9083, 10, -4 }, { -2047, 10, -4 }, { 12611, 10, -4 }, { -11363, 10, -4 }, { 15626, 10, -4 }, { -688, 10, -3 }, { 29883, 10, -4 }, { -12599, 10, -4 }, { -9034, 10, -4 }, { -13579, 10, -4 }, { -6453, 10, -4 }, { -7433, 10, -4 }, { -10998, 10, -4 }, { -4622, 10, -4 }, { -1094, 10, -4 }, { -596, 10, -4 }, { 1563, 10, -4 }, { -8906, 10, -4 }, { 14572, 10, -4 }, { -6379, 10, -4 }, { 17101, 10, -4 }, { 6625, 10, -4 }, { -3931, 10, -4 }, { 14853, 10, -4 }, { -11869, 10, -4 }, { 14363, 10, -4 }, { -8178, 10, -4 }, { 37281, 10, -4 }, { 31592, 10, -4 }, { 1331, 10, -4 }, { 19073, 10, -4 }, { -27207, 10, -4 }, { 25235, 10, -4 }, { -8272, 10, -4 }, { -16541, 10, -4 }, { 1814, 10, -4 }, { -14629, 10, -4 }, { -19098, 10, -4 }, { 22844, 10, -4 }, { -14627, 10, -4 }, { 2725, 10, -3 }, { 709, 10, -4 } }, z { { -2943, 10, -4 }, { -5804, 10, -4 }, { -6287, 10, -4 }, { 5112, 10, -4 }, { 425, 10, -4 }, { 4688, 10, -4 }, { -19875, 10, -4 }, { 26808, 10, -4 }, { 18301, 10, -4 }, { 1789, 10, -4 }, { 67, 10, -3 }, { -1755, 10, -4 }, { -4411, 10, -4 }, { 3244, 10, -4 }, { 473, 10, -4 }, { -119, 10, -4 }, { -2708, 10, -4 }, { -12771, 10, -4 }, { 10519, 10, -4 }, { -9574, 10, -4 }, { 3643, 10, -4 }, { 13741, 10, -4 }, { 6792, 10, -4 }, { -4711, 10, -4 }, { -16851, 10, -4 }, { -3015, 10, -4 }, { -3792, 10, -4 }, { -618, 10, -4 }, { -2181, 10, -4 }, { 995, 10, -4 }, { 214, 10, -4 }, { 11291, 10, -4 }, { -12457, 10, -4 }, { -15369, 10, -4 }, { 14135, 10, -4 }, { 1136, 10, -3 }, { 4564, 10, -4 }, { -10935, 10, -4 }, { -2921, 10, -4 }, { 14625, 10, -4 }, { -2548, 10, -4 }, { 519, 10, -4 }, { -23065, 10, -4 }, { 18328, 10, -4 }, { -25928, 10, -4 }, { 32164, 10, -4 }, { -5641, 10, -4 }, { 29, 10, -4 }, { -2809, 10, -4 }, { 286, 10, -3 }, { 943, 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 "0050966100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1032307, 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 { 91444, 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 15140968360878401503", "10165383 225 17530967982373162146", "10411042 1 17980200791437610894", "106641 1 14562816564513790750", "10673678 19 18059858419249486828", "11456790 92 18186796951030419648", "11646440 116 17240487987771013173", "11991303 11 17417805184469141239", "12107698 1 18411981325675688373", "12166972 35 17775566438356940904", "12236239 1 17775565347108394822", "13165053 68 18125715940929688967", "13533116 47 17677044634320348050", "13617811 41 15482674576079345129", "13685833 64 9583520918860438125", "14849402 71 18335704987295596749", "14933364 13 18411982447067931911", "15131766 46 18056469780738451132", "15183329 4 15698000747430507241", "15419008 145 18265041454301669744", "15419008 47 17894627041511432829", "1577012 14 17917985109665493582", "15840311 113 18411983555391469509", "16989713 51 16486394625979499271", "16994733 274 18411134715150600201", "18335252 114 18272926115922944180", "19301679 30 17979630140571021378", "19319366 153 16988841640193078367", "20157964 124 18342459231827786182", "20511986 3 17130977819825542672", "20554085 129 17022897952137717011", "21033648 29 18041275586735793416", "21298829 104 18201152269722612456", "21641784 216 16486987171829961281", "21792961 116 16916790656468332263", "22122407 14 18342750627620022304", "22224240 67 17312823775583670091", "22956985 138 14420072342778180418", "23559900 14 17531254971729243350", "23569914 2 17689662664279536845", "23576562 1 16199567209247991545", "24771750 20 16054610975748023145", "249057 3 18131349713386324294", "2747138 104 17095815347663897229", "2838139 119 18412542132735912613", "3004659 81 15697996366453199778", "34797466 226 18272375244155751687", "397830 11 18261966253411729715", "4066623 53 16343983620058974624", "4073 2 18187649162509600386", "4093350 32 18412825763743942990", "4098825 35 18342736312905097559", "465052 167 12468357938220372746", "5265222 85 18131346453838949727", "5385378 56 17168140092340326698", "5758199 1 17749109968057784259", "57724786 102 18115305730341153676", "58902169 19 18060131063704963308", "59682541 35 17240489113469097825" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57927, 10, -2 }, { 2203, 10, -2 }, { 225, 10, -2 }, { 134, 10, -2 }, { 1254, 10, -2 }, { 167, 10, -2 }, { -34, 10, -2 }, { 81, 10, -1 }, { 93, 10, -2 }, { -351, 10, -2 }, { -33, 10, -2 }, { 59, 10, -2 }, { -51, 10, -2 }, { 41, 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 { 1271128, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3097, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 84, 23, 95, 30, 4, 51, 105, 37, 100, 33, 91, 75, 21, 28, 99, 31, 24, 76, 52, 83, 67, 47, 104, 88, 7, 26, 50, 57, 97, 54, 48, 102, 6, 65, 82, 85, 77, 61, 60, 29, 15, 42, 58, 22, 92, 3, 16, 35, 106, 10, 12, 8, 71, 78, 69, 2, 70, 103, 98, 25, 34, 39, 9, 5, 41, 96, 43, 38, 64, 80, 86, 14, 73, 13, 63, 53, 49, 45, 62, 68, 89, 74, 59, 79, 94, 93, 32, 19, 46, 56, 27, 18, 66, 36, 87, 11, 81, 20, 17, 40, 90, 72, 44, 101, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.56", "10 -0.53", "11 0.28", "12 0.28", "13 0.28", "14 0.28", "15 0.56", "16 0.28", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.09", "22 0.08", "23 0.47", "24 -0.01", "25 -0.07", "26 0.03", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 0.08", "39 0.4", "4 -0.68", "40 0.4", "41 0.4", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.45", "47 0.15", "48 0.15", "49 0.15", "5 -0.68", "50 0.15", "51 0.45", "6 -0.68", "7 -0.16", "8 -0.53", "9 -0.57" } }, { 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 { 52, 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 { "18", "1 1 acceptor", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "6 1 11 12 13 14 15 rings", "6 17 18 19 20 21 22 rings", "6 26 27 28 29 30 31 rings", "6 7 20 21 23 24 25 rings" } } }, count { heavy-atom 31, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }