PC-Compounds ::= { { id { id cid 54104726 }, 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 }, element { o, 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 }, isotope { { aid 49, value 2 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21 }, aid2 { 21, 3, 5, 8, 9, 4, 22, 23, 6, 24, 25, 7, 10, 7, 26, 27, 11, 28, 29, 30, 31, 32, 33, 12, 34, 35, 36, 37, 13, 38, 14, 15, 39, 40, 41, 16, 42, 17, 43, 18, 44, 19, 20, 45, 46, 47, 21, 48, 49 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 34, right 12, rtop 13, rbottom 38, parity any, type planar }, planar { left 13, ltop 12, lbottom 14, right 15, rtop 16, rbottom 42, parity any, type planar }, planar { left 16, ltop 15, lbottom 43, right 17, rtop 18, rbottom 44, parity any, type planar }, planar { left 18, ltop 17, lbottom 19, right 20, rtop 21, rbottom 48, parity any, 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, 47, 48, 49 }, conformers { { x { { -87048, 10, -4 }, { 45389, 10, -4 }, { 59342, 10, -4 }, { 58904, 10, -4 }, { 34319, 10, -4 }, { 49521, 10, -4 }, { 36404, 10, -4 }, { 42163, 10, -4 }, { 46699, 10, -4 }, { 21451, 10, -4 }, { 26365, 10, -4 }, { 9727, 10, -4 }, { -3573, 10, -4 }, { -4312, 10, -4 }, { -15118, 10, -4 }, { -28738, 10, -4 }, { -39449, 10, -4 }, { -53471, 10, -4 }, { -56364, 10, -4 }, { -63924, 10, -4 }, { -78289, 10, -4 }, { 66588, 10, -4 }, { 63179, 10, -4 }, { 6895, 10, -3 }, { 55641, 10, -4 }, { 5459, 10, -3 }, { 47551, 10, -4 }, { 40781, 10, -4 }, { 32966, 10, -4 }, { 50207, 10, -4 }, { 38164, 10, -4 }, { 47604, 10, -4 }, { 55606, 10, -4 }, { 21639, 10, -4 }, { 21284, 10, -4 }, { 1901, 10, -3 }, { 31504, 10, -4 }, { 9557, 10, -4 }, { 1237, 10, -4 }, { 208, 10, -4 }, { -14238, 10, -4 }, { -14336, 10, -4 }, { -30332, 10, -4 }, { -37867, 10, -4 }, { -51692, 10, -4 }, { -5214, 10, -3 }, { -66784, 10, -4 }, { -62047, 10, -4 }, { -81062, 10, -4 } }, y { { -11235, 10, -4 }, { 8654, 10, -4 }, { 1867, 10, -4 }, { -12659, 10, -4 }, { -457, 10, -4 }, { -20545, 10, -4 }, { -13605, 10, -4 }, { 11945, 10, -4 }, { 21947, 10, -4 }, { 5928, 10, -4 }, { -23081, 10, -4 }, { 16, 10, -4 }, { 5794, 10, -4 }, { 19759, 10, -4 }, { -55, 10, -3 }, { 4249, 10, -4 }, { -3145, 10, -4 }, { 84, 10, -3 }, { 14579, 10, -4 }, { -6896, 10, -4 }, { -3406, 10, -4 }, { 7317, 10, -4 }, { 228, 10, -3 }, { -17021, 10, -4 }, { -13432, 10, -4 }, { -2266, 10, -3 }, { -30221, 10, -4 }, { 2882, 10, -4 }, { 17847, 10, -4 }, { 17801, 10, -4 }, { 2861, 10, -3 }, { 20156, 10, -4 }, { 27496, 10, -4 }, { 15769, 10, -4 }, { -28897, 10, -4 }, { -18129, 10, -4 }, { -30178, 10, -4 }, { -9716, 10, -4 }, { 26728, 10, -4 }, { 19934, 10, -4 }, { 24091, 10, -4 }, { -10617, 10, -4 }, { 14137, 10, -4 }, { -13122, 10, -4 }, { 22226, 10, -4 }, { 15441, 10, -4 }, { 17528, 10, -4 }, { -16822, 10, -4 }, { 6412, 10, -4 } }, z { { -6419, 10, -4 }, { -3849, 10, -4 }, { -312, 10, -3 }, { -7508, 10, -4 }, { 1959, 10, -4 }, { 1503, 10, -4 }, { 4583, 10, -4 }, { -18607, 10, -4 }, { 3982, 10, -4 }, { 4187, 10, -4 }, { 10734, 10, -4 }, { 1365, 10, -4 }, { 3322, 10, -4 }, { 9061, 10, -4 }, { 327, 10, -4 }, { 1868, 10, -4 }, { -1534, 10, -4 }, { -341, 10, -4 }, { 5261, 10, -4 }, { -3875, 10, -4 }, { -2899, 10, -4 }, { -9304, 10, -4 }, { 7172, 10, -4 }, { -7053, 10, -4 }, { -17942, 10, -4 }, { 11007, 10, -4 }, { -3278, 10, -4 }, { -24602, 10, -4 }, { -1948, 10, -3 }, { -23203, 10, -4 }, { 2332, 10, -4 }, { 14759, 10, -4 }, { 79, 10, -3 }, { 8721, 10, -4 }, { 2981, 10, -4 }, { 17122, 10, -4 }, { 17334, 10, -4 }, { -3488, 10, -4 }, { 2662, 10, -4 }, { 19051, 10, -4 }, { 1018, 10, -3 }, { -38, 10, -2 }, { 5926, 10, -4 }, { -5615, 10, -4 }, { -1064, 10, -4 }, { 15347, 10, -4 }, { 6207, 10, -4 }, { -7921, 10, -4 }, { 1058, 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 "0339929600000001" }, { 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 { 547052, 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 { 25373, 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 { "10299344 5 18342177761267108691", "10595046 47 18409731725059351593", "10693767 8 18122350082587457110", "11524674 6 15913325819602631519", "12166972 35 17917428757315219129", "12236239 1 18342460313558015209", "125118 31 8790895094643412927", "12516196 113 18131911563780573537", "12730499 353 17749115474084584234", "13533116 47 18336829706449747530", "13668630 136 18130791131224654447", "13685833 64 17988924483562041947", "13836976 161 18334019380831518542", "14178184 131 17915739993819219879", "14251764 18 18272654550337319569", "14251764 46 18186238437392722193", "14933364 13 18407760327039579133", "15183329 4 18334857195611368043", "15348495 7 13326556502369687679", "15475509 35 14692301586598905148", "15716309 27 18060418028462013951", "17134984 74 17967811665269874939", "17492 89 18124313796778185842", "17844677 252 18335987480337525893", "20157964 124 17967253113388772700", "20645477 70 18337391544091216850", "21150785 3 18273215335247649293", "21267235 1 18273498948585147994", "21315763 28 18342175553274162401", "21360443 126 17385728040682956835", "221357 26 17967812734568882356", "22956985 138 16913711907904401566", "23035841 295 17489870449571521927", "23081809 10 18412830162233364361", "23522609 53 18128284279532785713", "23559900 14 18187367661863039880", "29717793 49 18273220764096633788", "3004659 81 18335138666029568538", "335352 9 18261117362216938462", "3411729 13 16772369920324396224", "34797466 226 17060061487974849505", "351380 3 18131347505820392151", "4073 2 18187649175330952099", "4325135 7 18259703406504179247", "465052 167 17917993875598844254", "6327066 14 17534921968184888740" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4263, 10, -1 }, { 2161, 10, -2 }, { 199, 10, -2 }, { 99, 10, -2 }, { 4156, 10, -2 }, { 14, 10, -2 }, { -22, 10, -2 }, { 513, 10, -2 }, { -524, 10, -2 }, { -261, 10, -2 }, { 42, 10, -2 }, { -8, 10, -1 }, { -14, 10, -2 }, { -119, 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 { 853051, 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 { 2515, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 8, 13, 5, 11, 10, 15, 7, 12, 2, 3, 9, 4, 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 { "24", "1 -0.57", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.14", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.14", "2 0.14", "20 -0.14", "21 0.5", "34 0.15", "38 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "49 0.06", "5 -0.14", "6 0.14", "7 -0.28" } }, { 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 { 58, 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 { "5", "1 1 acceptor", "1 14 hydrophobe", "1 19 hydrophobe", "3 2 8 9 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 0, bond-chiral-undef 4, isotope-atom 1, covalent-unit 1, tautomers 1 } } }