PC-Compounds ::= { { id { id cid 56840690 }, 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 { f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 22, 16, 9, 9, 10, 11, 12, 13, 14, 39, 15, 16, 19, 15, 18, 24, 13, 29, 30, 14, 31, 32, 15, 33, 34, 35, 36, 37, 38, 17, 18, 20, 21, 22, 23, 24, 40, 25, 41, 26, 27, 42, 25, 43, 28, 44, 28, 45, 46 }, order { single, double, single, double, 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, double, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, double, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { -18733, 10, -4 }, { 12045, 10, -4 }, { 65157, 10, -4 }, { 59021, 10, -4 }, { -22699, 10, -4 }, { -38886, 10, -4 }, { -4003, 10, -4 }, { 3127, 10, -4 }, { 56329, 10, -4 }, { -33823, 10, -4 }, { -25273, 10, -4 }, { -20375, 10, -4 }, { -36306, 10, -4 }, { -2781, 10, -3 }, { -6254, 10, -4 }, { 8926, 10, -4 }, { 19626, 10, -4 }, { 16297, 10, -4 }, { -14504, 10, -4 }, { 3288, 10, -3 }, { 2643, 10, -3 }, { -21613, 10, -4 }, { -17593, 10, -4 }, { 42875, 10, -4 }, { 39658, 10, -4 }, { -3181, 10, -3 }, { -2779, 10, -3 }, { -349, 10, -2 }, { -31451, 10, -4 }, { -42994, 10, -4 }, { -33904, 10, -4 }, { -16653, 10, -4 }, { -28248, 10, -4 }, { -20462, 10, -4 }, { -27729, 10, -4 }, { -44982, 10, -4 }, { -30248, 10, -4 }, { -18717, 10, -4 }, { -39901, 10, -4 }, { 35245, 10, -4 }, { 2405, 10, -3 }, { -12233, 10, -4 }, { 47173, 10, -4 }, { -37346, 10, -4 }, { -30215, 10, -4 }, { -42846, 10, -4 } }, y { { 19355, 10, -4 }, { 2332, 10, -3 }, { -9494, 10, -4 }, { 9559, 10, -4 }, { -19896, 10, -4 }, { -37378, 10, -4 }, { 904, 10, -3 }, { -11751, 10, -4 }, { -1062, 10, -4 }, { -276, 10, -2 }, { -16795, 10, -4 }, { -7669, 10, -4 }, { -40347, 10, -4 }, { -29605, 10, -4 }, { -3261, 10, -4 }, { 12722, 10, -4 }, { 2973, 10, -4 }, { -8744, 10, -4 }, { 1866, 10, -3 }, { 5579, 10, -4 }, { -17894, 10, -4 }, { 23549, 10, -4 }, { 23097, 10, -4 }, { -3621, 10, -4 }, { -15348, 10, -4 }, { 32874, 10, -4 }, { 32423, 10, -4 }, { 37313, 10, -4 }, { -30492, 10, -4 }, { -21562, 10, -4 }, { -10078, 10, -4 }, { -11743, 10, -4 }, { -413, 10, -4 }, { -9809, 10, -4 }, { -47137, 10, -4 }, { -45603, 10, -4 }, { -26966, 10, -4 }, { -35742, 10, -4 }, { -46095, 10, -4 }, { 14789, 10, -4 }, { -27113, 10, -4 }, { 19299, 10, -4 }, { -22756, 10, -4 }, { 36675, 10, -4 }, { 35855, 10, -4 }, { 44567, 10, -4 } }, z { { 22801, 10, -4 }, { -8307, 10, -4 }, { -1335, 10, -4 }, { -10348, 10, -4 }, { 3195, 10, -4 }, { -13307, 10, -4 }, { 136, 10, -3 }, { 10468, 10, -4 }, { -4234, 10, -4 }, { 8904, 10, -4 }, { -10926, 10, -4 }, { 10859, 10, -4 }, { 801, 10, -4 }, { -18912, 10, -4 }, { 7586, 10, -4 }, { -2924, 10, -4 }, { 64, 10, -4 }, { 686, 10, -3 }, { -564, 10, -4 }, { -3618, 10, -4 }, { 9954, 10, -4 }, { 10395, 10, -4 }, { -13422, 10, -4 }, { -481, 10, -4 }, { 6311, 10, -4 }, { 8498, 10, -4 }, { -15321, 10, -4 }, { -4361, 10, -4 }, { 19214, 10, -4 }, { 9213, 10, -4 }, { -11961, 10, -4 }, { -1543, 10, -3 }, { 89, 10, -2 }, { 21629, 10, -4 }, { 1685, 10, -4 }, { 4939, 10, -4 }, { -29262, 10, -4 }, { -19231, 10, -4 }, { -18494, 10, -4 }, { -8888, 10, -4 }, { 15209, 10, -4 }, { -22082, 10, -4 }, { 8919, 10, -4 }, { 17033, 10, -4 }, { -25336, 10, -4 }, { -584, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "036351F200000003" }, { 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 { 958703, 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 { 55933, 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 { "10254770 206 17182491799155772218", "10930396 42 17044266123380618024", "11045515 52 18191864741904128043", "11069576 57 16044745216652258471", "11101153 10 18118973722679980244", "11115154 58 18195516211973577935", "11552529 35 18272936007553893082", "11578080 2 17916571180846898489", "12553582 1 18265889340337249155", "12633046 712 17274548620733314162", "12788726 201 18338220610186805947", "13540713 5 18041551452432760546", "13583140 156 15267353907082780002", "13631057 29 18339358673372069158", "13690498 29 18271818964170405782", "13911987 19 18048308955880809701", "14251757 5 18339630201262668407", "14790565 3 17831583076679681788", "14856354 85 15050630372928352186", "15131766 46 14999142407872937254", "16087824 20 18408042889323556233", "17138139 8 17623238942325732557", "17539 30 18411412938783806629", "1813 80 17984153822647271087", "19427546 20 18408606967877216124", "21033648 144 18340477877757914948", "21120745 212 18339370780742718261", "21236236 1 18335706035783775704", "21344244 181 17914051989396606311", "23227448 37 18261116210358471284", "23598288 3 18339353085219177678", "25147074 1 18042392561431790738", "266924 87 18118681260533400084", "283562 15 18335136557079365594", "3388396 114 17682701845010228260", "34934 24 17897167927410787200", "350125 39 18334587836094516273", "38695281 34 17832133936178280581", "4409770 3 18412822465752021239", "463206 1 17904479949886485486", "5104073 3 18187085027994135688", "59025328 239 17124195035440711535", "5969126 39 18339075016520304310", "59755656 520 18128258874399776593", "6669772 16 17980199682259486143", "70251023 43 18267865175669492154", "7471813 234 18195809793576436982" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52644, 10, -2 }, { 998, 10, -2 }, { 516, 10, -2 }, { 147, 10, -2 }, { 1843, 10, -2 }, { 11, 10, -1 }, { 5, 10, -2 }, { 224, 10, -2 }, { 211, 10, -2 }, { -1031, 10, -2 }, { 113, 10, -2 }, { -123, 10, -2 }, { -1, 10, -2 }, { -141, 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 { 1153518, 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 { 2839, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 17, 16, 14, 7, 5, 1, 2, 15, 9, 4, 6, 13, 10, 12, 11, 8 } } } } }, 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 { "36", "1 -0.19", "10 0.27", "11 0.27", "12 0.33", "13 0.27", "14 0.27", "15 0.45", "16 0.54", "17 0.09", "18 0.18", "19 0.12", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.19", "23 -0.15", "24 0.13", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.52", "39 0.36", "4 -0.52", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.81", "6 -0.9", "7 -0.24", "8 -0.63", "9 0.91" } }, { 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 { 52, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 6 donor", "6 17 18 20 21 24 25 rings", "6 19 22 23 26 27 28 rings", "6 5 6 10 11 13 14 rings", "6 7 8 15 16 17 18 rings" } } }, count { heavy-atom 28, 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 } } }