PC-Compound ::= { id { id cid 60194036 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { o, o, n, n, n, c, c, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 23, 61, 28, 29, 11, 12, 15, 10, 14, 44, 13, 20, 25, 7, 8, 9, 10, 11, 32, 33, 12, 30, 31, 13, 17, 34, 35, 38, 39, 36, 37, 14, 23, 40, 16, 42, 43, 18, 19, 41, 20, 24, 21, 45, 46, 22, 47, 48, 26, 22, 50, 51, 49, 52, 53, 54, 27, 55, 56, 57, 58, 28, 59, 28, 60, 62, 63, 64 }, order { 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, single, single, single, single, 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, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 4, top 13, bottom 23, below 40, parity clockwise, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -23985, 10, -4 }, { -43619, 10, -4 }, { 30885, 10, -4 }, { -6754, 10, -4 }, { -34037, 10, -4 }, { 2283, 10, -4 }, { 1056, 10, -3 }, { 9047, 10, -4 }, { -12056, 10, -4 }, { 1867, 10, -4 }, { 25588, 10, -4 }, { 24075, 10, -4 }, { -2231, 10, -3 }, { -20977, 10, -4 }, { 45315, 10, -4 }, { 52892, 10, -4 }, { -17821, 10, -4 }, { 5074, 10, -3 }, { 6804, 10, -3 }, { -31581, 10, -4 }, { 62302, 10, -4 }, { 73394, 10, -4 }, { -28836, 10, -4 }, { -12815, 10, -4 }, { -47334, 10, -4 }, { -40498, 10, -4 }, { -21611, 10, -4 }, { -35257, 10, -4 }, { -57494, 10, -4 }, { 4201, 10, -4 }, { 7778, 10, -4 }, { 9174, 10, -4 }, { 6934, 10, -4 }, { 1188, 10, -3 }, { -1681, 10, -4 }, { 25856, 10, -4 }, { 28053, 10, -4 }, { 3035, 10, -3 }, { 27603, 10, -4 }, { -24605, 10, -4 }, { 50213, 10, -4 }, { 47902, 10, -4 }, { 48712, 10, -4 }, { -3809, 10, -4 }, { 41053, 10, -4 }, { 51357, 10, -4 }, { 71171, 10, -4 }, { 71792, 10, -4 }, { 75546, 10, -4 }, { 65656, 10, -4 }, { 5919, 10, -3 }, { 827, 10, -2 }, { -39638, 10, -4 }, { -27022, 10, -4 }, { -2201, 10, -4 }, { -49753, 10, -4 }, { -47778, 10, -4 }, { -54586, 10, -4 }, { -50996, 10, -4 }, { -17647, 10, -4 }, { -28831, 10, -4 }, { -6266, 10, -3 }, { -61683, 10, -4 }, { -59393, 10, -4 } }, y { { 31088, 10, -4 }, { -39695, 10, -4 }, { 2637, 10, -4 }, { 33626, 10, -4 }, { 8155, 10, -4 }, { 1063, 10, -3 }, { 7913, 10, -4 }, { 3374, 10, -4 }, { 5939, 10, -4 }, { 26062, 10, -4 }, { 10288, 10, -4 }, { 62, 10, -2 }, { 15025, 10, -4 }, { 2992, 10, -3 }, { 4673, 10, -4 }, { -2984, 10, -4 }, { -7129, 10, -4 }, { -18069, 10, -4 }, { -179, 10, -3 }, { -5379, 10, -4 }, { -23865, 10, -4 }, { -13335, 10, -4 }, { 36316, 10, -4 }, { -20331, 10, -4 }, { 13836, 10, -4 }, { -16084, 10, -4 }, { -31131, 10, -4 }, { -29017, 10, -4 }, { -36873, 10, -4 }, { 6174, 10, -4 }, { -7469, 10, -4 }, { -2543, 10, -4 }, { 13944, 10, -4 }, { 30451, 10, -4 }, { 2772, 10, -3 }, { 16698, 10, -4 }, { 135, 10, -4 }, { 7205, 10, -4 }, { 21007, 10, -4 }, { 34011, 10, -4 }, { 557, 10, -4 }, { 15339, 10, -4 }, { 1026, 10, -4 }, { 31942, 10, -4 }, { -21163, 10, -4 }, { -21632, 10, -4 }, { -3066, 10, -4 }, { 7889, 10, -4 }, { -9944, 10, -4 }, { -33424, 10, -4 }, { -25691, 10, -4 }, { -17323, 10, -4 }, { 35136, 10, -4 }, { 4714, 10, -3 }, { -22298, 10, -4 }, { 15583, 10, -4 }, { 22962, 10, -4 }, { 691, 10, -3 }, { -1394, 10, -3 }, { -41254, 10, -4 }, { 35531, 10, -4 }, { -46493, 10, -4 }, { -31772, 10, -4 }, { -31431, 10, -4 } }, z { { 22157, 10, -4 }, { 1701, 10, -4 }, { -6182, 10, -4 }, { 133, 10, -4 }, { -445, 10, -4 }, { -5841, 10, -4 }, { 6991, 10, -4 }, { -17733, 10, -4 }, { -3694, 10, -4 }, { -9101, 10, -4 }, { 5166, 10, -4 }, { -18686, 10, -4 }, { -172, 10, -3 }, { -1486, 10, -4 }, { -7442, 10, -4 }, { 3262, 10, -4 }, { -253, 10, -3 }, { 2528, 10, -4 }, { 1925, 10, -4 }, { -655, 10, -4 }, { 1062, 10, -3 }, { 10331, 10, -4 }, { 9945, 10, -4 }, { -2758, 10, -4 }, { 354, 10, -4 }, { 747, 10, -4 }, { -134, 10, -3 }, { 35, 10, -3 }, { 3401, 10, -4 }, { -27176, 10, -4 }, { -16886, 10, -4 }, { 10087, 10, -4 }, { 15402, 10, -4 }, { -8681, 10, -4 }, { -19366, 10, -4 }, { -21324, 10, -4 }, { -2692, 10, -3 }, { 1453, 10, -3 }, { 4009, 10, -4 }, { -10997, 10, -4 }, { 13293, 10, -4 }, { -7115, 10, -4 }, { -17233, 10, -4 }, { 9744, 10, -4 }, { 6577, 10, -4 }, { -783, 10, -3 }, { -8511, 10, -4 }, { 5391, 10, -4 }, { 20531, 10, -4 }, { 6471, 10, -4 }, { 2097, 10, -3 }, { 617, 10, -3 }, { 9512, 10, -4 }, { 10014, 10, -4 }, { -3917, 10, -4 }, { 10859, 10, -4 }, { -5632, 10, -4 }, { -3989, 10, -4 }, { 2238, 10, -4 }, { -1546, 10, -4 }, { 2932, 10, -3 }, { 4238, 10, -4 }, { -534, 10, -3 }, { 12716, 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 "03967CF400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 746215, 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 { 61074, 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 { "10319926 262 18271515443253243176", "10411042 1 18266178521059840215", "10595046 47 18334017233453255228", "10622 236 18187356666847306974", "10939801 23 18267020751688854542", "1100329 8 18340497750671592857", "11135609 149 17621856005854027407", "117089 54 17970639712135157754", "11796584 16 18410573947172271190", "11963148 33 17618782904602149582", "12166972 35 17749950101783091343", "12236239 1 17749396935886554164", "12523318 42 18342452621788345000", "12549972 3 16698676042256457556", "12633257 1 18059868250477392800", "12760667 363 18337669827670226655", "12788726 201 18193577759038847823", 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18339348751892620648", "3004659 81 17822565131421462798", "3633792 109 18047176463357066285", "3882209 13 17118849265836926230", "3886686 26 18051417262415090046", "397830 11 18200299031750944600", "4073 2 18341049615451345874", "4144715 1 18272373015226331440", "4409770 3 18115295666937308749", "463206 1 18047191031802276794", "484985 159 18261946358585118279", "50080093 196 17316181555188774066", "5104073 3 18201442531452922144", "5364581 5 18128796699596474264", "559249 180 18260263040690366663", "563151 248 18191319190425075032", "563151 74 15769229249545449127", "57527293 21 17487898032405077006", "5924683 9 18410008810937753020", "6201320 77 16807601571619321483", "70251023 43 17973445700600489763", "7970288 3 18191303981994326306", "9981440 41 17202198504397846676" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57012, 10, -2 }, { 1448, 10, -2 }, { 473, 10, -2 }, { 121, 10, -2 }, { 2522, 10, -2 }, { 104, 10, -2 }, { 4, 10, -2 }, { 1257, 10, -2 }, { -43, 10, -1 }, { -826, 10, -2 }, { -125, 10, -2 }, { 57, 10, -2 }, { -67, 10, -2 }, { -169, 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 { 1229704, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 315, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 23, 25, 3, 6, 9, 14, 20, 26, 8, 21, 28, 16, 17, 12, 11, 22, 13, 15, 18, 10, 27, 5, 19, 24, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "26", "1 -0.68", "10 0.27", "11 0.27", "12 0.27", "13 -0.33", "14 0.45", "15 0.27", "2 -0.36", "20 -0.15", "23 0.28", "24 -0.15", "25 0.26", "26 -0.15", "27 -0.15", "28 0.08", "29 0.28", "3 -0.81", "4 -0.9", "44 0.36", "5 0.05", "55 0.15", "59 0.15", "6 0.18", "60 0.15", "61 0.4", "9 -0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 66, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "1 5 cation", "5 16 18 19 21 22 rings", "5 5 9 13 17 20 rings", "6 17 20 24 26 27 28 rings", "6 3 6 7 8 11 12 rings", "6 4 6 9 10 13 14 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }