PC-Compounds ::= { { id { id cid 54685821 }, 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 }, element { s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 2, 3, 6, 9, 11, 32, 15, 8, 12, 15, 18, 31, 10, 13, 11, 15, 11, 14, 24, 25, 26, 16, 27, 17, 28, 17, 29, 30, 19, 20, 21, 33, 22, 34, 23, 35, 23, 36, 37 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -1213, 10, -3 }, { -18552, 10, -4 }, { -374, 10, -3 }, { -3964, 10, -4 }, { 15388, 10, -4 }, { -24509, 10, -4 }, { 18898, 10, -4 }, { -31561, 10, -4 }, { -3034, 10, -4 }, { -24517, 10, -4 }, { -9837, 10, -4 }, { -20459, 10, -4 }, { -45206, 10, -4 }, { -31797, 10, -4 }, { 11374, 10, -4 }, { -52174, 10, -4 }, { -45494, 10, -4 }, { 32998, 10, -4 }, { 38944, 10, -4 }, { 4094, 10, -3 }, { 52832, 10, -4 }, { 54827, 10, -4 }, { 60773, 10, -4 }, { -16733, 10, -4 }, { -12725, 10, -4 }, { -29089, 10, -4 }, { -50464, 10, -4 }, { -26964, 10, -4 }, { -62784, 10, -4 }, { -50917, 10, -4 }, { 13915, 10, -4 }, { 5513, 10, -4 }, { 32871, 10, -4 }, { 37057, 10, -4 }, { 57462, 10, -4 }, { 61023, 10, -4 }, { 71586, 10, -4 } }, y { { 18583, 10, -4 }, { 22491, 10, -4 }, { 2818, 10, -3 }, { -19882, 10, -4 }, { 12169, 10, -4 }, { 13205, 10, -4 }, { -2225, 10, -4 }, { 1705, 10, -4 }, { 402, 10, -3 }, { -8549, 10, -4 }, { -7633, 10, -4 }, { 1169, 10, -3 }, { 415, 10, -4 }, { -19821, 10, -4 }, { 5185, 10, -4 }, { -10858, 10, -4 }, { -20931, 10, -4 }, { -3434, 10, -4 }, { -11374, 10, -4 }, { 3316, 10, -4 }, { -12565, 10, -4 }, { 2127, 10, -4 }, { -5813, 10, -4 }, { 21236, 10, -4 }, { 4033, 10, -4 }, { 8913, 10, -4 }, { 8193, 10, -4 }, { -27968, 10, -4 }, { -11813, 10, -4 }, { -29739, 10, -4 }, { -7412, 10, -4 }, { -18526, 10, -4 }, { -16688, 10, -4 }, { 9635, 10, -4 }, { -18747, 10, -4 }, { 7378, 10, -4 }, { -6739, 10, -4 } }, z { { -1591, 10, -4 }, { -14039, 10, -4 }, { 5372, 10, -4 }, { -7636, 10, -4 }, { -16582, 10, -4 }, { 9358, 10, -4 }, { 1724, 10, -4 }, { 405, 10, -3 }, { -4748, 10, -4 }, { -2614, 10, -4 }, { -5059, 10, -4 }, { 23642, 10, -4 }, { 6924, 10, -4 }, { -6794, 10, -4 }, { -7288, 10, -4 }, { 2678, 10, -4 }, { -4218, 10, -4 }, { 2267, 10, -4 }, { 12073, 10, -4 }, { -7003, 10, -4 }, { 12611, 10, -4 }, { -6467, 10, -4 }, { 3341, 10, -4 }, { 27468, 10, -4 }, { 24766, 10, -4 }, { 29781, 10, -4 }, { 12402, 10, -4 }, { -1214, 10, -3 }, { 4781, 10, -4 }, { -754, 10, -3 }, { 8932, 10, -4 }, { -9295, 10, -4 }, { 19356, 10, -4 }, { -14868, 10, -4 }, { 20246, 10, -4 }, { -13679, 10, -4 }, { 3759, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342707D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 78965, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40638, 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 18041005050845717496", "107951 10 8070026696423168353", "11045515 52 17603860126430785069", "11045977 3 17489866059592628507", "11046707 91 18410571794723411437", "12107183 9 17687177591826729458", "12236239 1 18261115179476343958", "12596602 18 18343580755225959466", "12633257 1 17704081710782195793", "12788726 201 18408328769717926656", "12839892 36 18343581819777124502", "13288520 33 18411138039011772439", "13533116 47 18113621226855300436", "13544653 18 17749392563677853316", "13583140 156 17844788331814111368", "13862211 1 18340766039623899287", "14142880 1 17987806190016472321", "14178342 30 17987532428299546609", "14341114 176 17846499257674421256", "14787075 74 18333171682734971250", "14849402 71 18338792447245630360", "16945 1 18200889439272124013", "17349148 13 18335989734962968566", "17857418 61 18259981578867342858", "1813 80 17895484648091380158", "19377110 9 18260819415866158968", "200 152 17821728338209976104", "20600515 1 17917156112342349293", "20645477 70 16805597050183838482", "21033648 29 15482382059026871770", "21267235 1 18336554892503264582", "2297311 6 18201729440090483788", "23175994 123 16298109804371834917", "23366157 5 17977103788412974541", "23402539 116 18131347535880025263", "23419403 2 17701792566734786873", "23557571 272 17703241653796867156", "23559900 14 18059007405707810177", "25147074 1 18262536860617061285", "2838139 119 13901357966998756915", "335352 9 18413107282461110869", "3411729 13 17629475561167829080", "351380 3 18260545640990804290", "4015057 19 16660654006481144573", "4340502 62 14333137411529107175", "4409770 3 18189039916444549533", "5104073 3 17985841552011402155", "5283173 99 12612750233375907694", "542803 24 10303814285221072330", "59755656 215 18201726115248311478", "633830 44 11239998971366194320" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44374, 10, -2 }, { 1229, 10, -2 }, { 221, 10, -2 }, { 138, 10, -2 }, { 1232, 10, -2 }, { 61, 10, -2 }, { 45, 10, -2 }, { -595, 10, -2 }, { 213, 10, -2 }, { -201, 10, -2 }, { -17, 10, -2 }, { 9, 10, -2 }, { 42, 10, -2 }, { -144, 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 { 953119, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2447, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 13, 10, 9, 7, 5, 6, 19, 11, 12, 20, 2, 18, 3, 14, 8, 15, 17, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 1.45", "10 0.03", "11 0.05", "12 0.36", "13 -0.15", "14 -0.15", "15 0.62", "16 -0.15", "17 -0.15", "18 0.12", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.37", "32 0.45", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.53", "5 -0.57", "6 -0.69", "7 -0.55", "8 0.2" } }, { 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 { 32, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 7 donor", "6 1 6 8 9 10 11 rings", "6 18 19 20 21 22 23 rings", "6 8 10 13 14 16 17 rings" } } }, count { heavy-atom 23, 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 5 } } }