PC-Compounds ::= { { id { id cid 64159676 }, 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 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17 }, aid2 { 11, 13, 6, 6, 11, 13, 26, 18, 8, 9, 11, 19, 10, 20, 21, 12, 22, 23, 13, 24, 25, 14, 15, 16, 27, 17, 28, 18, 29, 18, 30 }, order { double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 11, below 19, parity any, 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 }, conformers { { x { { -30831, 10, -4 }, { -52999, 10, -4 }, { 51616, 10, -4 }, { 52646, 10, -4 }, { -4156, 10, -3 }, { 46449, 10, -4 }, { -1722, 10, -3 }, { -19738, 10, -4 }, { -6945, 10, -4 }, { -29514, 10, -4 }, { -30293, 10, -4 }, { 711, 10, -3 }, { -42477, 10, -4 }, { 13062, 10, -4 }, { 14193, 10, -4 }, { 26096, 10, -4 }, { 27227, 10, -4 }, { 33179, 10, -4 }, { -13633, 10, -4 }, { -2383, 10, -3 }, { -1053, 10, -3 }, { -8852, 10, -4 }, { -7643, 10, -4 }, { -31734, 10, -4 }, { -2526, 10, -3 }, { -50281, 10, -4 }, { 7721, 10, -4 }, { 9654, 10, -4 }, { 30421, 10, -4 }, { 3244, 10, -3 } }, y { { -23619, 10, -4 }, { 15968, 10, -4 }, { 14292, 10, -4 }, { -1442, 10, -4 }, { -3642, 10, -4 }, { 4738, 10, -4 }, { -3623, 10, -4 }, { 10322, 10, -4 }, { -11124, 10, -4 }, { 17746, 10, -4 }, { -1137, 10, -3 }, { -6941, 10, -4 }, { 10179, 10, -4 }, { 3656, 10, -4 }, { -13666, 10, -4 }, { 7525, 10, -4 }, { -9797, 10, -4 }, { 8, 10, -2 }, { -2752, 10, -4 }, { 964, 10, -3 }, { 16192, 10, -4 }, { -9699, 10, -4 }, { -2197, 10, -3 }, { 27556, 10, -4 }, { 19314, 10, -4 }, { -8761, 10, -4 }, { 8909, 10, -4 }, { -21922, 10, -4 }, { 15805, 10, -4 }, { -15261, 10, -4 } }, z { { -752, 10, -4 }, { 7012, 10, -4 }, { -2509, 10, -4 }, { 12764, 10, -4 }, { 3068, 10, -4 }, { 3772, 10, -4 }, { -542, 10, -4 }, { -6205, 10, -4 }, { -8972, 10, -4 }, { 2742, 10, -4 }, { 322, 10, -4 }, { -5616, 10, -4 }, { 4317, 10, -4 }, { -12461, 10, -4 }, { 4343, 10, -4 }, { -9349, 10, -4 }, { 7456, 10, -4 }, { 609, 10, -4 }, { 9813, 10, -4 }, { -16368, 10, -4 }, { -6736, 10, -4 }, { -19693, 10, -4 }, { -7434, 10, -4 }, { -1598, 10, -4 }, { 12718, 10, -4 }, { 4095, 10, -4 }, { -20332, 10, -4 }, { 9763, 10, -4 }, { -14908, 10, -4 }, { 15274, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03D2FFBC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 463532, 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 { 40679, 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 { "11132069 177 18410301289567980677", "11796584 16 11819532828367143096", "12107183 9 17831009131387540834", "12236239 1 18187080671905474343", "12251169 10 18259988149924537381", "12403814 3 18040716944555702069", "12507560 40 18115022974687994413", "12596602 18 17676207995717400880", "12633257 1 17240207642027731720", "12670546 177 11167939177945977298", "13214271 11 18202563999354071399", "13288520 33 10737282441792652379", "13897977 58 18411140251125690557", "13965767 371 17468492416922355429", "14252887 29 16588019087761483818", "14341114 176 18335425634169055050", "14341114 328 18334296478650836136", "15188451 53 16009328599265960681", "15209294 21 18408603669009964646", "17980427 23 18410857694097056861", "1813 80 16443351919015715310", "19050596 39 18113903775046138855", "19862831 5 12247672760285774719", "200 152 18114731754789692095", "20645477 56 18202284701540709733", "21065198 48 18334853930935459210", "231179 274 16917347039432224642", "23402539 116 18271518779767559895", "23402655 69 12319469761478394459", "23403322 49 11025796496402964345", "23503953 91 18333732416042337821", "23557571 272 17917435370963116879", "23559900 14 18128833970546948926", "26918003 58 16660366987139205585", "2871803 45 10375861953294128237", "2916195 48 17774712177941145152", "3545911 37 18340773654210076598", "465052 167 11026386921837548801", "5104073 3 18260824938666529216", "7097593 13 18115301172668422811", "76465 3 12180426685482755249" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33699, 10, -2 }, { 1084, 10, -2 }, { 177, 10, -2 }, { 99, 10, -2 }, { 306, 10, -2 }, { 23, 10, -2 }, { 8, 10, -2 }, { -413, 10, -2 }, { -355, 10, -2 }, { -148, 10, -2 }, { -5, 10, -2 }, { 53, 10, -2 }, { -4, 10, -2 }, { -78, 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 { 715629, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1863, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 16, 17, 15, 6, 4, 13, 12, 5, 14, 3, 2, 9, 8, 10, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.57", "10 0.06", "11 0.57", "12 -0.14", "13 0.57", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.13", "2 -0.57", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "4 -0.52", "5 -0.49", "6 0.91", "7 0.06", "9 0.14" } }, { 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 { 38, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 donor", "6 12 14 15 16 17 18 rings", "6 5 7 8 10 11 13 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }