PC-Compounds ::= { { id { id cid 54635592 }, 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, 65, 66, 67, 68, 69, 70, 71, 72 }, element { f, o, o, o, o, o, n, 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, 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, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37 }, aid2 { 35, 12, 25, 17, 24, 18, 21, 31, 13, 14, 18, 15, 21, 22, 29, 31, 67, 31, 32, 68, 12, 13, 16, 38, 15, 39, 40, 41, 17, 19, 42, 43, 44, 45, 46, 47, 48, 49, 20, 50, 51, 52, 26, 53, 54, 23, 55, 56, 57, 24, 27, 28, 58, 59, 60, 61, 62, 63, 29, 64, 30, 65, 30, 66, 33, 34, 35, 69, 36, 70, 37, 37, 71, 72 }, order { single, single, single, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 16, bottom 13, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 15, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 7, top 19, bottom 17, below 42, parity counterclockwise, 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, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -82351, 10, -4 }, { 41254, 10, -4 }, { 22211, 10, -4 }, { 57321, 10, -4 }, { 4599, 10, -4 }, { -40858, 10, -4 }, { 50919, 10, -4 }, { 13225, 10, -4 }, { -32908, 10, -4 }, { -55648, 10, -4 }, { 3933, 10, -3 }, { 37174, 10, -4 }, { 52336, 10, -4 }, { 42253, 10, -4 }, { 22705, 10, -4 }, { 39441, 10, -4 }, { 3052, 10, -3 }, { 58416, 10, -4 }, { 50544, 10, -4 }, { 6878, 10, -3 }, { 6003, 10, -4 }, { 12449, 10, -4 }, { 303, 10, -4 }, { 8789, 10, -4 }, { 45276, 10, -4 }, { 75577, 10, -4 }, { -13572, 10, -4 }, { 315, 10, -3 }, { -19065, 10, -4 }, { -10737, 10, -4 }, { -42975, 10, -4 }, { -68285, 10, -4 }, { -69106, 10, -4 }, { -79923, 10, -4 }, { -81564, 10, -4 }, { -92381, 10, -4 }, { -93202, 10, -4 }, { 30876, 10, -4 }, { 43606, 10, -4 }, { 6045, 10, -3 }, { 55468, 10, -4 }, { 37837, 10, -4 }, { 22255, 10, -4 }, { 19158, 10, -4 }, { 4045, 10, -3 }, { 30168, 10, -4 }, { 47801, 10, -4 }, { 25002, 10, -4 }, { 33918, 10, -4 }, { 54736, 10, -4 }, { 58867, 10, -4 }, { 44366, 10, -4 }, { 76264, 10, -4 }, { 6435, 10, -3 }, { 13395, 10, -4 }, { 2838, 10, -4 }, { 20441, 10, -4 }, { 48409, 10, -4 }, { 37102, 10, -4 }, { 53815, 10, -4 }, { 68432, 10, -4 }, { 83139, 10, -4 }, { 80636, 10, -4 }, { -19381, 10, -4 }, { 9308, 10, -4 }, { -14945, 10, -4 }, { -36168, 10, -4 }, { -55876, 10, -4 }, { -60585, 10, -4 }, { -79425, 10, -4 }, { -101443, 10, -4 }, { -102899, 10, -4 } }, y { { -26792, 10, -4 }, { -16345, 10, -4 }, { 10073, 10, -4 }, { 21092, 10, -4 }, { -16453, 10, -4 }, { -507, 10, -3 }, { 5743, 10, -4 }, { -18147, 10, -4 }, { 16617, 10, -4 }, { 12568, 10, -4 }, { -16101, 10, -4 }, { -24021, 10, -4 }, { -7628, 10, -4 }, { 15482, 10, -4 }, { -28949, 10, -4 }, { -25692, 10, -4 }, { 21008, 10, -4 }, { 9999, 10, -4 }, { 26872, 10, -4 }, { 437, 10, -4 }, { -12048, 10, -4 }, { -13727, 10, -4 }, { 1279, 10, -4 }, { 12405, 10, -4 }, { -24662, 10, -4 }, { 6495, 10, -4 }, { 2601, 10, -4 }, { 24853, 10, -4 }, { 15127, 10, -4 }, { 26185, 10, -4 }, { 6769, 10, -4 }, { 6243, 10, -4 }, { -7426, 10, -4 }, { 13673, 10, -4 }, { -13665, 10, -4 }, { 7435, 10, -4 }, { -6233, 10, -4 }, { -9391, 10, -4 }, { -32912, 10, -4 }, { -13404, 10, -4 }, { -5641, 10, -4 }, { 10071, 10, -4 }, { -36191, 10, -4 }, { -34249, 10, -4 }, { -20129, 10, -4 }, { -31453, 10, -4 }, { -32739, 10, -4 }, { 28089, 10, -4 }, { 26237, 10, -4 }, { 33447, 10, -4 }, { 22902, 10, -4 }, { 33041, 10, -4 }, { -1372, 10, -4 }, { -9066, 10, -4 }, { -22354, 10, -4 }, { -8946, 10, -4 }, { -6559, 10, -4 }, { -18191, 10, -4 }, { -30943, 10, -4 }, { -30887, 10, -4 }, { 8523, 10, -4 }, { -387, 10, -4 }, { 15885, 10, -4 }, { -64, 10, -2 }, { 33657, 10, -4 }, { 35977, 10, -4 }, { 26044, 10, -4 }, { 2254, 10, -3 }, { -13861, 10, -4 }, { 24331, 10, -4 }, { 13219, 10, -4 }, { -11093, 10, -4 } }, z { { 394, 10, -3 }, { -11528, 10, -4 }, { 1709, 10, -4 }, { -9604, 10, -4 }, { 16012, 10, -4 }, { 1497, 10, -4 }, { 6756, 10, -4 }, { -5706, 10, -4 }, { -2431, 10, -4 }, { -2632, 10, -4 }, { 12894, 10, -4 }, { -273, 10, -4 }, { 13024, 10, -4 }, { 13951, 10, -4 }, { -2566, 10, -4 }, { 24886, 10, -4 }, { 5612, 10, -4 }, { -431, 10, -3 }, { 19975, 10, -4 }, { -9711, 10, -4 }, { 4626, 10, -4 }, { -19655, 10, -4 }, { 1836, 10, -4 }, { 434, 10, -4 }, { -22323, 10, -4 }, { -21741, 10, -4 }, { 1098, 10, -4 }, { -2394, 10, -4 }, { -153, 10, -3 }, { -3344, 10, -4 }, { -931, 10, -4 }, { -1939, 10, -4 }, { 719, 10, -4 }, { -3921, 10, -4 }, { 1397, 10, -4 }, { -3245, 10, -4 }, { -584, 10, -4 }, { 14412, 10, -4 }, { 405, 10, -4 }, { 8547, 10, -4 }, { 23355, 10, -4 }, { 22417, 10, -4 }, { -10767, 10, -4 }, { 6332, 10, -4 }, { 3427, 10, -3 }, { 25543, 10, -4 }, { 2424, 10, -3 }, { 11926, 10, -4 }, { -3377, 10, -4 }, { 12301, 10, -4 }, { 25888, 10, -4 }, { 2659, 10, -3 }, { -1919, 10, -4 }, { -12552, 10, -4 }, { -26306, 10, -4 }, { -21708, 10, -4 }, { -21669, 10, -4 }, { -30568, 10, -4 }, { -25939, 10, -4 }, { -19466, 10, -4 }, { -29794, 10, -4 }, { -25658, 10, -4 }, { -19238, 10, -4 }, { 2506, 10, -4 }, { -3972, 10, -4 }, { -551, 10, -3 }, { -4415, 10, -4 }, { -461, 10, -3 }, { 2364, 10, -4 }, { -6002, 10, -4 }, { -479, 10, -3 }, { -57, 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 "0341AC4800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1274274, 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 { 50796, 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 { "10050765 1 18194681471757094801", "10580692 12 18409730639598754973", "11719270 70 18411416224439147139", "11963148 33 18261946436222136059", "12522641 24 17703503372219916065", "13383668 362 18191000397453365464", "13617811 41 18260272949544455188", "13782708 43 17822005398878093865", "13811026 1 18411136918004449594", "150020 25 18413393129297933767", "15721738 202 17917710176003160929", "18365409 1 14707501338115047553", "20771845 171 17313390007145007582", "21057603 40 17131560457318570254", "21197605 99 18411695512903126930", "21781051 124 18412547626209755850", "22149856 69 18059580127275968705", "22899556 105 17628942045179020022", "27425 322 16734125603676594516", "4066623 53 13984660352332548015", "4073 2 17968660527338722691", "4093350 32 17988638601326724875", "437795 163 18187365489037070475", "44426699 60 18333730226658614952", "59755656 215 18411702075792594076", "6081469 158 12901539131981564392" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7049, 10, -1 }, { 2575, 10, -2 }, { 323, 10, -2 }, { 163, 10, -2 }, { 6219, 10, -2 }, { 54, 10, -2 }, { 5, 10, -2 }, { 165, 10, -2 }, { -352, 10, -2 }, { -3, 10, 0 }, { 39, 10, -2 }, { -425, 10, -2 }, { 67, 10, -2 }, { 102, 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 { 1472724, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3991, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 72, 114, 41, 102, 104, 11, 100, 9, 58, 39, 108, 62, 23, 17, 40, 110, 43, 103, 76, 89, 10, 115, 45, 96, 73, 25, 37, 21, 106, 80, 94, 67, 55, 85, 30, 82, 70, 42, 52, 47, 91, 31, 95, 99, 79, 51, 57, 64, 87, 54, 86, 38, 71, 28, 97, 109, 32, 61, 88, 69, 81, 84, 33, 83, 18, 75, 49, 74, 66, 105, 107, 56, 98, 63, 68, 20, 26, 44, 24, 16, 60, 27, 8, 77, 112, 14, 5, 29, 59, 4, 101, 46, 50, 111, 113, 36, 35, 92, 65, 7, 19, 34, 6, 2, 12, 90, 53, 93, 13, 78, 22, 15, 3, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.19", "10 -0.55", "12 0.28", "13 0.3", "14 0.3", "15 0.3", "17 0.28", "18 0.57", "2 -0.56", "20 0.06", "21 0.54", "22 0.3", "23 0.09", "24 0.08", "25 0.28", "27 -0.15", "28 -0.15", "29 0.12", "3 -0.36", "30 -0.15", "31 0.69", "32 0.12", "33 -0.15", "34 -0.15", "35 0.19", "36 -0.15", "37 -0.15", "4 -0.57", "5 -0.57", "6 -0.57", "64 0.15", "65 0.15", "66 0.15", "67 0.37", "68 0.37", "69 0.15", "7 -0.66", "70 0.15", "71 0.15", "72 0.15", "8 -0.66", "9 -0.55" } }, { 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 { 88, 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 { "10", "1 10 donor", "1 2 acceptor", "1 26 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "6 23 24 27 28 29 30 rings", "6 32 33 34 35 36 37 rings" } } }, count { heavy-atom 37, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }