PC-Compounds ::= { { id { id cid 54645138 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { o, o, o, o, o, n, n, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32, 34, 34, 34, 35, 35, 35 }, aid2 { 12, 14, 17, 50, 19, 30, 34, 33, 35, 11, 19, 47, 9, 18, 20, 19, 22, 52, 10, 21, 13, 14, 36, 15, 16, 37, 15, 38, 39, 17, 40, 41, 42, 18, 43, 44, 45, 46, 48, 49, 21, 51, 23, 24, 25, 26, 27, 28, 53, 29, 54, 31, 55, 32, 56, 30, 57, 30, 58, 33, 59, 33, 60, 61, 62, 63, 64, 65, 66 }, order { single, single, single, single, double, 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, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 6, top 13, bottom 14, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 15, bottom 16, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 11, bottom 17, below 40, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -1744, 10, -4 }, { -4905, 10, -4 }, { 40535, 10, -4 }, { 103745, 10, -4 }, { -89367, 10, -4 }, { 26315, 10, -4 }, { -33331, 10, -4 }, { 4882, 10, -3 }, { -39148, 10, -4 }, { -49684, 10, -4 }, { 14027, 10, -4 }, { -5453, 10, -4 }, { 11169, 10, -4 }, { 2466, 10, -4 }, { 6203, 10, -4 }, { -962, 10, -3 }, { -9365, 10, -4 }, { -20979, 10, -4 }, { 38873, 10, -4 }, { -39962, 10, -4 }, { -50323, 10, -4 }, { 62778, 10, -4 }, { -60306, 10, -4 }, { 71281, 10, -4 }, { 68044, 10, -4 }, { -57255, 10, -4 }, { -7312, 10, -3 }, { 85047, 10, -4 }, { 81809, 10, -4 }, { 90311, 10, -4 }, { -67019, 10, -4 }, { -82885, 10, -4 }, { -79835, 10, -4 }, { 108449, 10, -4 }, { -85572, 10, -4 }, { 1574, 10, -3 }, { -13929, 10, -4 }, { 20091, 10, -4 }, { 3501, 10, -4 }, { 6176, 10, -4 }, { 3201, 10, -4 }, { 14492, 10, -4 }, { -12555, 10, -4 }, { -1143, 10, -4 }, { -17356, 10, -4 }, { -13594, 10, -4 }, { 25829, 10, -4 }, { -18432, 10, -4 }, { -24143, 10, -4 }, { -12587, 10, -4 }, { -36812, 10, -4 }, { 45738, 10, -4 }, { 67308, 10, -4 }, { 62105, 10, -4 }, { -47332, 10, -4 }, { -75735, 10, -4 }, { 9162, 10, -3 }, { 85239, 10, -4 }, { -63971, 10, -4 }, { -92853, 10, -4 }, { 119347, 10, -4 }, { 104651, 10, -4 }, { 106278, 10, -4 }, { -94362, 10, -4 }, { -7772, 10, -3 }, { -82819, 10, -4 } }, y { { -9992, 10, -4 }, { 25487, 10, -4 }, { 12616, 10, -4 }, { 7055, 10, -4 }, { 2768, 10, -3 }, { -588, 10, -4 }, { -24396, 10, -4 }, { -1641, 10, -4 }, { -29882, 10, -4 }, { -22385, 10, -4 }, { 3716, 10, -4 }, { -17731, 10, -4 }, { -4918, 10, -4 }, { 3409, 10, -4 }, { -18783, 10, -4 }, { -31522, 10, -4 }, { 12106, 10, -4 }, { -30562, 10, -4 }, { 4295, 10, -4 }, { -13261, 10, -4 }, { -12163, 10, -4 }, { 572, 10, -4 }, { -1956, 10, -4 }, { -6313, 10, -4 }, { 9635, 10, -4 }, { 10767, 10, -4 }, { -4718, 10, -4 }, { -4134, 10, -4 }, { 11816, 10, -4 }, { 4931, 10, -4 }, { 20728, 10, -4 }, { 5242, 10, -4 }, { 17965, 10, -4 }, { 16458, 10, -4 }, { 40465, 10, -4 }, { 14003, 10, -4 }, { -12969, 10, -4 }, { -5879, 10, -4 }, { -45, 10, -4 }, { 7478, 10, -4 }, { -24369, 10, -4 }, { -2428, 10, -3 }, { -37841, 10, -4 }, { -36421, 10, -4 }, { 11582, 10, -4 }, { 902, 10, -3 }, { -8005, 10, -4 }, { -24495, 10, -4 }, { -40493, 10, -4 }, { 30863, 10, -4 }, { -7475, 10, -4 }, { -8375, 10, -4 }, { -13404, 10, -4 }, { 15329, 10, -4 }, { 1327, 10, -3 }, { -14573, 10, -4 }, { -9526, 10, -4 }, { 18988, 10, -4 }, { 30393, 10, -4 }, { 3031, 10, -4 }, { 16901, 10, -4 }, { 26532, 10, -4 }, { 13168, 10, -4 }, { 46957, 10, -4 }, { 45049, 10, -4 }, { 39937, 10, -4 } }, z { { 7361, 10, -4 }, { -831, 10, -4 }, { -11777, 10, -4 }, { 2739, 10, -4 }, { 507, 10, -4 }, { 779, 10, -4 }, { 5022, 10, -4 }, { 4932, 10, -4 }, { -5767, 10, -4 }, { -8809, 10, -4 }, { -5571, 10, -4 }, { -4069, 10, -4 }, { -17866, 10, -4 }, { 4553, 10, -4 }, { -13887, 10, -4 }, { 895, 10, -4 }, { 299, 10, -4 }, { 11069, 10, -4 }, { -289, 10, -3 }, { 918, 10, -3 }, { 25, 10, -3 }, { 4372, 10, -4 }, { 308, 10, -4 }, { 13026, 10, -4 }, { -4831, 10, -4 }, { 5143, 10, -4 }, { -4459, 10, -4 }, { 12477, 10, -4 }, { -5379, 10, -4 }, { 3275, 10, -4 }, { 5215, 10, -4 }, { -4388, 10, -4 }, { 449, 10, -4 }, { -6907, 10, -4 }, { 5582, 10, -4 }, { -8949, 10, -4 }, { -9109, 10, -4 }, { -24168, 10, -4 }, { -24014, 10, -4 }, { 14054, 10, -4 }, { -22825, 10, -4 }, { -9252, 10, -4 }, { -757, 10, -3 }, { 5847, 10, -4 }, { 7769, 10, -4 }, { -9301, 10, -4 }, { 7698, 10, -4 }, { 19816, 10, -4 }, { 14438, 10, -4 }, { -3406, 10, -4 }, { 17754, 10, -4 }, { 119, 10, -2 }, { 20244, 10, -4 }, { -11841, 10, -4 }, { 8819, 10, -4 }, { -824, 10, -3 }, { 19243, 10, -4 }, { -12759, 10, -4 }, { 9083, 10, -4 }, { -8106, 10, -4 }, { -5941, 10, -4 }, { -4892, 10, -4 }, { -17126, 10, -4 }, { 4886, 10, -4 }, { -526, 10, -4 }, { 1617, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341D19200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 997951, 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 { 60953, 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 { "10533779 1 18337952265553392885", "10674148 151 18113893910439885242", "11181472 205 18333456443884091428", "11475781 23 18201167580462683030", "11497681 19 10951779564159939184", "12013929 2 18343023277620119774", "12144603 126 18040999570936724916", "14394314 77 18260828198066703897", "15439362 3 18340207380564969727", "15461852 350 17632012056418519943", "15890870 6 18408600337128179833", "16087824 20 18335700508166835741", "18335252 98 11025787692258038992", "19302320 297 18186812374495648269", "19315958 150 18337677425293163642", "21362267 313 18410569575807745680", "22149856 69 18334289882820383272", "23522609 53 17532389736575166894", "4017518 198 17346324838658317302", "44389302 135 18335408051919047394", "4756326 101 17561070406890397928", "54039377 194 9871459929564669689", "58260988 521 12685093678750789251", "59521270 166 18409449198437924950", "6009941 240 17676489483642401435", "636775 8 8862941684399608921", "6371380 46 18271239525642596690", "6691757 9 18271816752004396227", "99344 41 18411138034944002646" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66603, 10, -2 }, { 3528, 10, -2 }, { 338, 10, -2 }, { 11, 10, -1 }, { 4457, 10, -2 }, { 3, 10, -2 }, { 12, 10, -2 }, { -2808, 10, -2 }, { -311, 10, -2 }, { -902, 10, -2 }, { -28, 10, -2 }, { 87, 10, -2 }, { 31, 10, -2 }, { -178, 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 { 1414189, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3703, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 4, 11, 23, 24, 3, 9, 20, 18, 7, 19, 14, 22, 6, 17, 8, 2, 5, 13, 15, 21, 12, 10 } } } } }, 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 -0.23", "11 0.3", "12 0.28", "14 0.28", "17 0.28", "18 0.26", "19 0.69", "2 -0.68", "20 -0.3", "21 0.17", "22 0.12", "23 0.05", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "31 -0.15", "32 -0.15", "33 0.08", "34 0.28", "35 0.28", "4 -0.36", "47 0.37", "5 -0.36", "50 0.4", "51 0.15", "52 0.37", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "7 0.31", "8 -0.55", "9 -0.42" } }, { 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 { 122, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 donor", "5 7 9 10 20 21 rings", "6 1 11 12 13 14 15 rings", "6 22 24 25 28 29 30 rings", "6 23 26 27 31 32 33 rings" } } }, count { heavy-atom 35, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }