PC-Compounds ::= { { id { id cid 52325798 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 12, 19, 22, 5, 8, 24, 12, 16, 18, 6, 9, 23, 7, 10, 13, 15, 12, 25, 26, 27, 28, 29, 11, 30, 14, 17, 14, 31, 32, 33, 34, 35, 19, 36, 37, 38, 39, 40, 41, 42, 43, 20, 21, 44, 22, 45, 46 }, order { double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 3, top 9, bottom 6, below 23, 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 }, conformers { { x { { 1464, 10, -3 }, { 57483, 10, -4 }, { -8025, 10, -4 }, { 21369, 10, -4 }, { -20155, 10, -4 }, { -30735, 10, -4 }, { -39818, 10, -4 }, { 79, 10, -4 }, { -25245, 10, -4 }, { -31306, 10, -4 }, { -40963, 10, -4 }, { 12576, 10, -4 }, { -49472, 10, -4 }, { -50046, 10, -4 }, { -39397, 10, -4 }, { 33611, 10, -4 }, { -41583, 10, -4 }, { 19398, 10, -4 }, { 45187, 10, -4 }, { 46132, 10, -4 }, { 59893, 10, -4 }, { 66376, 10, -4 }, { -17471, 10, -4 }, { -2484, 10, -4 }, { -5433, 10, -4 }, { 318, 10, -3 }, { -2766, 10, -3 }, { -17736, 10, -4 }, { -34333, 10, -4 }, { -2449, 10, -3 }, { -56623, 10, -4 }, { -57629, 10, -4 }, { -47721, 10, -4 }, { -40251, 10, -4 }, { -30169, 10, -4 }, { 35828, 10, -4 }, { 321, 10, -2 }, { -47353, 10, -4 }, { -31534, 10, -4 }, { -46286, 10, -4 }, { 28058, 10, -4 }, { 10437, 10, -4 }, { 18601, 10, -4 }, { 37982, 10, -4 }, { 6451, 10, -3 }, { 76728, 10, -4 } }, y { { 3353, 10, -4 }, { 9566, 10, -4 }, { -9167, 10, -4 }, { 7128, 10, -4 }, { -1574, 10, -3 }, { -5675, 10, -4 }, { -8534, 10, -4 }, { -4649, 10, -4 }, { -25284, 10, -4 }, { 6594, 10, -4 }, { 16003, 10, -4 }, { 2241, 10, -4 }, { 876, 10, -4 }, { 13143, 10, -4 }, { -21595, 10, -4 }, { 13893, 10, -4 }, { 29118, 10, -4 }, { 6073, 10, -4 }, { 4394, 10, -4 }, { -8955, 10, -4 }, { -12193, 10, -4 }, { -591, 10, -4 }, { -2205, 10, -3 }, { -15688, 10, -4 }, { 2541, 10, -4 }, { -13218, 10, -4 }, { -1992, 10, -3 }, { -329, 10, -2 }, { -30507, 10, -4 }, { 8978, 10, -4 }, { -1186, 10, -4 }, { 20379, 10, -4 }, { -22515, 10, -4 }, { -3003, 10, -3 }, { -22488, 10, -4 }, { 21911, 10, -4 }, { 18578, 10, -4 }, { 2813, 10, -3 }, { 3271, 10, -3 }, { 36798, 10, -4 }, { 1038, 10, -4 }, { 516, 10, -4 }, { 16174, 10, -4 }, { -15588, 10, -4 }, { -21781, 10, -4 }, { 1956, 10, -4 } }, z { { 15938, 10, -4 }, { -3326, 10, -4 }, { 985, 10, -3 }, { -5924, 10, -4 }, { 52, 10, -2 }, { 1135, 10, -4 }, { -9058, 10, -4 }, { -1404, 10, -4 }, { 16026, 10, -4 }, { 7747, 10, -4 }, { 4169, 10, -4 }, { 382, 10, -3 }, { -12637, 10, -4 }, { -6023, 10, -4 }, { -16286, 10, -4 }, { -1817, 10, -4 }, { 11242, 10, -4 }, { -20365, 10, -4 }, { -73, 10, -3 }, { 2452, 10, -4 }, { 177, 10, -3 }, { -1783, 10, -4 }, { -3356, 10, -4 }, { 15407, 10, -4 }, { -7554, 10, -4 }, { -7492, 10, -4 }, { 25281, 10, -4 }, { 1842, 10, -3 }, { 12866, 10, -4 }, { 15873, 10, -4 }, { -20557, 10, -4 }, { -8895, 10, -4 }, { -23358, 10, -4 }, { -938, 10, -3 }, { -22109, 10, -4 }, { -8953, 10, -4 }, { 7976, 10, -4 }, { 2049, 10, -3 }, { 13712, 10, -4 }, { 5008, 10, -4 }, { -24766, 10, -4 }, { -23107, 10, -4 }, { -24498, 10, -4 }, { 497, 10, -3 }, { 3635, 10, -4 }, { -3523, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031E6DA600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 453528, 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 { 30446, 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 { "10291535 26 16845301492904143993", "10835480 77 18262235633992850828", "10906281 52 16878523344702590348", "11089746 13 18411134741041475952", "11315181 36 18342738541676678020", "11405975 8 18260834838539895624", "11796584 16 18410016546512047962", "12166972 35 18041279975786506517", "13583140 156 18129663144306467330", "13590594 115 17313105224748977428", "14251732 17 18342742884099487726", "14848160 23 16272206388590215438", "15183329 4 18259981548881732026", "15537594 2 16298384652456828298", "15716309 27 10592044665483024748", "15788980 27 18342460365414036382", "17093844 174 18113617923988377360", "17349148 13 14979960302308236250", "17834072 8 18040151821058477006", "17844677 252 18189909775775031136", "18222031 100 16558755629033343192", "19377110 9 10735879431144498636", "19433438 38 17346882264739540533", "19489759 90 18060137634878116968", "21315759 148 12757153442005975992", "21756936 100 18409173182385616889", "23198884 109 18334290976829222479", "23402539 116 18343863303501745716", "23536379 177 18413106148046444816", "23559900 14 18271234032026055648", "3459 83 18187923907493993962", "4073 2 17968382351060393058", "4169191 19 17750240386608417724", "4214541 1 18260551151312129530", "4325135 7 9727630613989666106", "5104073 3 17895477033367604440", "5283173 99 18060417980384450504", "531348 171 18130506353428811471", "559249 180 18412260614777860890", "59755656 520 17967812752344798443", "6328613 192 18114190765478796004", "633830 44 16081370821167464466", "6913067 236 15841550743727855832", "7226269 152 18342179916687142208", "9965369 4 18337105666498357616", "9981440 41 18271814493094158535" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43105, 10, -2 }, { 1549, 10, -2 }, { 225, 10, -2 }, { 144, 10, -2 }, { 1898, 10, -2 }, { 6, 10, -2 }, { -24, 10, -2 }, { 185, 10, -2 }, { -22, 10, -1 }, { -34, 10, -1 }, { 62, 10, -2 }, { -115, 10, -2 }, { -29, 10, -2 }, { -117, 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 { 895623, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2486, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 102, 76, 28, 67, 62, 11, 27, 119, 35, 69, 122, 4, 52, 135, 57, 113, 107, 114, 49, 95, 132, 115, 130, 137, 56, 88, 30, 111, 84, 124, 63, 80, 98, 65, 103, 22, 60, 46, 6, 16, 37, 44, 42, 39, 8, 110, 18, 15, 128, 90, 17, 19, 97, 43, 93, 126, 87, 116, 83, 38, 99, 68, 2, 47, 10, 108, 82, 85, 70, 121, 50, 136, 117, 20, 118, 127, 21, 134, 45, 138, 7, 79, 129, 112, 73, 66, 13, 109, 101, 78, 34, 71, 5, 81, 29, 25, 131, 32, 105, 86, 54, 61, 55, 94, 125, 58, 74, 14, 100, 33, 106, 9, 53, 139, 59, 91, 12, 104, 24, 123, 3, 133, 51, 31, 72, 40, 36, 92, 75, 48, 120, 89, 23, 64, 26, 41, 96, 77 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.57", "10 -0.15", "11 -0.14", "12 0.57", "13 -0.15", "14 -0.15", "15 0.14", "16 0.48", "17 0.14", "18 0.3", "19 -0.04", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.01", "24 0.36", "3 -0.9", "30 0.15", "31 0.15", "32 0.15", "4 -0.66", "44 0.15", "45 0.15", "46 0.15", "5 0.41", "6 -0.14", "7 -0.14", "8 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 { 7, 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 2 acceptor", "1 3 cation", "1 3 donor", "5 2 19 20 21 22 rings", "6 6 7 10 11 13 14 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }