PC-Compounds ::= { { id { id cid 56642897 }, 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, 1, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 22, 22, 22 }, aid2 { 19, 22, 21, 4, 11, 15, 39, 6, 7, 12, 13, 8, 11, 14, 9, 10, 23, 9, 24, 25, 26, 27, 11, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 16, 40, 17, 18, 19, 41, 20, 42, 21, 21, 43, 44, 45, 46 }, order { single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 8, bottom 11, below 14, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 9, bottom 10, below 23, parity any, type tetrahedral }, planar { left 3, ltop -1, lbottom 4, right 11, rtop 10, rbottom 6, parity opposite, type planar }, planar { left 15, ltop 4, lbottom 40, right 16, rtop 17, rbottom 18, parity same, type planar } }, 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 { { -58896, 10, -4 }, { -59135, 10, -4 }, { 1254, 10, -3 }, { 1186, 10, -4 }, { 44483, 10, -4 }, { 37634, 10, -4 }, { 38413, 10, -4 }, { 42133, 10, -4 }, { 4286, 10, -3 }, { 2312, 10, -3 }, { 23285, 10, -4 }, { 59895, 10, -4 }, { 40174, 10, -4 }, { 39805, 10, -4 }, { -1111, 10, -3 }, { -22992, 10, -4 }, { -35246, 10, -4 }, { -23767, 10, -4 }, { -47269, 10, -4 }, { -35597, 10, -4 }, { -48268, 10, -4 }, { -63249, 10, -4 }, { 41363, 10, -4 }, { 34969, 10, -4 }, { 51898, 10, -4 }, { 53069, 10, -4 }, { 36373, 10, -4 }, { 17948, 10, -4 }, { 18986, 10, -4 }, { 63646, 10, -4 }, { 63881, 10, -4 }, { 64345, 10, -4 }, { 44792, 10, -4 }, { 29387, 10, -4 }, { 4334, 10, -3 }, { 50427, 10, -4 }, { 34605, 10, -4 }, { 35903, 10, -4 }, { 1476, 10, -4 }, { -10535, 10, -4 }, { -34524, 10, -4 }, { -14834, 10, -4 }, { -36286, 10, -4 }, { -55942, 10, -4 }, { -65264, 10, -4 }, { -72587, 10, -4 } }, y { { -11273, 10, -4 }, { 16294, 10, -4 }, { -9841, 10, -4 }, { -2556, 10, -4 }, { 1822, 10, -4 }, { -7845, 10, -4 }, { 1441, 10, -3 }, { -2497, 10, -4 }, { 12782, 10, -4 }, { 12006, 10, -4 }, { -2852, 10, -4 }, { 1558, 10, -4 }, { -107, 10, -4 }, { -22653, 10, -4 }, { -8177, 10, -4 }, { -2157, 10, -4 }, { -9865, 10, -4 }, { 12146, 10, -4 }, { -4008, 10, -4 }, { 18341, 10, -4 }, { 10674, 10, -4 }, { -16203, 10, -4 }, { 23997, 10, -4 }, { -4918, 10, -4 }, { -6442, 10, -4 }, { 16441, 10, -4 }, { 18218, 10, -4 }, { 17625, 10, -4 }, { 14324, 10, -4 }, { -7757, 10, -4 }, { 9869, 10, -4 }, { 2316, 10, -4 }, { -9093, 10, -4 }, { -1258, 10, -4 }, { 8456, 10, -4 }, { -2525, 10, -3 }, { -28461, 10, -4 }, { -25941, 10, -4 }, { 7333, 10, -4 }, { -1887, 10, -3 }, { -20542, 10, -4 }, { 18178, 10, -4 }, { 28999, 10, -4 }, { -23144, 10, -4 }, { -8041, 10, -4 }, { -21689, 10, -4 } }, z { { -3548, 10, -4 }, { 1261, 10, -4 }, { -273, 10, -3 }, { -1555, 10, -4 }, { 755, 10, -3 }, { -254, 10, -3 }, { 696, 10, -4 }, { -16345, 10, -4 }, { -14071, 10, -4 }, { 1169, 10, -4 }, { -1421, 10, -4 }, { 744, 10, -3 }, { 22237, 10, -4 }, { -475, 10, -4 }, { -2634, 10, -4 }, { -1678, 10, -4 }, { -312, 10, -3 }, { 81, 10, -3 }, { -219, 10, -3 }, { 1799, 10, -4 }, { 363, 10, -4 }, { 8981, 10, -4 }, { 5031, 10, -4 }, { -24282, 10, -4 }, { -19353, 10, -4 }, { -15593, 10, -4 }, { -21021, 10, -4 }, { -6656, 10, -4 }, { 1102, 10, -3 }, { 11828, 10, -4 }, { 13371, 10, -4 }, { -2505, 10, -4 }, { 2649, 10, -3 }, { 23603, 10, -4 }, { 28298, 10, -4 }, { -937, 10, -4 }, { -8172, 10, -4 }, { 9214, 10, -4 }, { 452, 10, -4 }, { -4524, 10, -4 }, { -4992, 10, -4 }, { 192, 10, -3 }, { 3649, 10, -4 }, { 13281, 10, -4 }, { 16008, 10, -4 }, { 7427, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03604D5100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 888935, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35525, 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 { "10595046 47 18409731772372206285", "10912923 1 17749108894057315289", "11646440 116 17632578275079157824", "12107183 9 17688870839342997347", "12166972 35 18408890650246135740", "12236239 1 18040433295628986228", "12403259 415 17703790327289604369", "12596602 18 17748826345196590017", "12616971 3 17676202476689290607", "12730499 353 17489874847307076326", "12916748 109 18343587351652160238", "13073987 5 18342175531583054826", "13167823 11 18409728430961840727", "13533116 47 18261109660122219546", "13914758 101 16660631931277235837", "14251764 18 18186800301320797760", "14341114 176 18343305859548405991", "14528608 73 18410577301050891837", "15183329 4 18408885122939438157", "15196674 1 18412263922002678285", "17349148 13 17386011663174268535", "17844677 252 18341337751199574593", "18222031 100 16805044016618768287", "19489759 90 17894346683948144633", "20645477 56 17561074821858301981", "20645477 70 15913338974707501270", "21033648 29 17489293179511431529", "21267235 1 18412833486290034070", "220451 1 16660368069370802499", "23081809 10 17603308150450782437", "23557571 272 18130802156706305693", "23559900 14 18271246015169518438", "239999 70 17917716803580719164", "29717793 49 13045936889496443418", "300161 21 16988553615617476454", "3004659 81 18334577923858090332", "34797466 226 17845947332359106589", "3545911 37 18060137652448441166", "4073 2 18186807997296011979", "4214541 1 18412263917828854893", "5104073 3 18342460288226146387", "542803 24 17967255295168803613" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43105, 10, -2 }, { 1669, 10, -2 }, { 18, 10, -1 }, { 118, 10, -2 }, { 1451, 10, -2 }, { 4, 10, -2 }, { 25, 10, -2 }, { 81, 10, -2 }, { 189, 10, -2 }, { 91, 10, -2 }, { -2, 10, -2 }, { -185, 10, -2 }, { -1, 10, -2 }, { -3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 925096, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2449, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 55, 56, 30, 46, 43, 29, 60, 10, 54, 31, 41, 59, 2, 38, 45, 57, 36, 17, 44, 3, 40, 39, 49, 9, 50, 42, 25, 4, 12, 37, 61, 11, 51, 47, 48, 53, 33, 13, 6, 28, 58, 8, 26, 27, 5, 22, 7, 52, 15, 23, 35, 21, 32, 19, 18, 20, 34, 24, 16, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "19", "1 -0.36", "10 0.06", "11 0.33", "15 -0.05", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.14", "21 0.54", "22 0.28", "3 -0.49", "39 0.4", "4 -0.46", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "6 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 38, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "3 5 12 13 hydrophobe", "6 16 17 18 19 20 21 rings", "7 5 6 7 8 9 10 11 rings" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }