PC-Compounds ::= { { id { id cid 54581404 }, 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 }, element { f, o, o, o, o, 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, c, c, 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, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34 }, aid2 { 27, 20, 21, 35, 57, 35, 21, 24, 48, 8, 9, 10, 11, 13, 36, 37, 12, 15, 38, 39, 40, 41, 42, 43, 14, 16, 14, 44, 19, 17, 45, 18, 46, 18, 20, 47, 22, 21, 23, 25, 26, 27, 28, 32, 49, 33, 50, 29, 30, 51, 31, 52, 31, 53, 35, 34, 54, 34, 55, 56 }, order { single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, triple, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 45993, 10, -4 }, { 11027, 10, -4 }, { 2748, 10, -3 }, { 90226, 10, -4 }, { 9186, 10, -3 }, { 32692, 10, -4 }, { -7831, 10, -4 }, { -18044, 10, -4 }, { -9286, 10, -4 }, { 6178, 10, -4 }, { -10464, 10, -4 }, { -21943, 10, -4 }, { -31691, 10, -4 }, { -33687, 10, -4 }, { 1577, 10, -4 }, { -23209, 10, -4 }, { 109, 10, -4 }, { -12257, 10, -4 }, { -47025, 10, -4 }, { 11506, 10, -4 }, { 25095, 10, -4 }, { -5826, 10, -3 }, { -71642, 10, -4 }, { 45836, 10, -4 }, { -75723, 10, -4 }, { -80608, 10, -4 }, { 52222, 10, -4 }, { 52415, 10, -4 }, { 65187, 10, -4 }, { 6538, 10, -3 }, { 71766, 10, -4 }, { -8877, 10, -3 }, { -93655, 10, -4 }, { -97736, 10, -4 }, { 85284, 10, -4 }, { -14569, 10, -4 }, { -18875, 10, -4 }, { 13913, 10, -4 }, { 9092, 10, -4 }, { 6383, 10, -4 }, { -20415, 10, -4 }, { -317, 10, -3 }, { -9731, 10, -4 }, { -40079, 10, -4 }, { 11193, 10, -4 }, { -32717, 10, -4 }, { -13642, 10, -4 }, { 28562, 10, -4 }, { -68849, 10, -4 }, { -77577, 10, -4 }, { 48075, 10, -4 }, { 69984, 10, -4 }, { 70144, 10, -4 }, { -91948, 10, -4 }, { -100638, 10, -4 }, { -107895, 10, -4 }, { 99342, 10, -4 } }, y { { 10535, 10, -4 }, { 33649, 10, -4 }, { 13505, 10, -4 }, { -10191, 10, -4 }, { -878, 10, -3 }, { 13619, 10, -4 }, { -25029, 10, -4 }, { -32007, 10, -4 }, { -9791, 10, -4 }, { -30166, 10, -4 }, { -2911, 10, -3 }, { -4111, 10, -4 }, { -25844, 10, -4 }, { -1283, 10, -3 }, { -1212, 10, -4 }, { 9893, 10, -4 }, { 12644, 10, -4 }, { 18187, 10, -4 }, { -78, 10, -2 }, { 2129, 10, -3 }, { 15567, 10, -4 }, { -3558, 10, -4 }, { 1502, 10, -4 }, { 8448, 10, -4 }, { 10528, 10, -4 }, { -2589, 10, -4 }, { 7025, 10, -4 }, { 476, 10, -3 }, { 1914, 10, -4 }, { -35, 10, -3 }, { -1773, 10, -4 }, { 15463, 10, -4 }, { 2344, 10, -4 }, { 1137, 10, -3 }, { -71, 10, -2 }, { -31733, 10, -4 }, { -42613, 10, -4 }, { -27089, 10, -4 }, { -26499, 10, -4 }, { -41125, 10, -4 }, { -26045, 10, -4 }, { -24504, 10, -4 }, { -39973, 10, -4 }, { -32409, 10, -4 }, { -5515, 10, -4 }, { 14627, 10, -4 }, { 28955, 10, -4 }, { 16093, 10, -4 }, { 13815, 10, -4 }, { -9619, 10, -4 }, { 5593, 10, -4 }, { 885, 10, -4 }, { -3099, 10, -4 }, { 22491, 10, -4 }, { -841, 10, -4 }, { 15211, 10, -4 }, { -13776, 10, -4 } }, z { { 25166, 10, -4 }, { -7003, 10, -4 }, { -22244, 10, -4 }, { -9013, 10, -4 }, { 13614, 10, -4 }, { 874, 10, -4 }, { -3654, 10, -4 }, { 5713, 10, -4 }, { -2608, 10, -4 }, { 334, 10, -4 }, { -18322, 10, -4 }, { 34, 10, -3 }, { 538, 10, -3 }, { 2752, 10, -4 }, { -5136, 10, -4 }, { 866, 10, -4 }, { -4537, 10, -4 }, { -1515, 10, -4 }, { 2702, 10, -4 }, { -7147, 10, -4 }, { -10463, 10, -4 }, { 2662, 10, -4 }, { 2618, 10, -4 }, { 1505, 10, -4 }, { 12438, 10, -4 }, { -7252, 10, -4 }, { 13824, 10, -4 }, { -1023, 10, -3 }, { 1441, 10, -3 }, { -9643, 10, -4 }, { 2677, 10, -4 }, { 12389, 10, -4 }, { -7302, 10, -4 }, { 2519, 10, -4 }, { 329, 10, -3 }, { 1613, 10, -3 }, { 3008, 10, -4 }, { -6786, 10, -4 }, { 10246, 10, -4 }, { 643, 10, -4 }, { -2174, 10, -3 }, { -25093, 10, -4 }, { -19583, 10, -4 }, { 7575, 10, -4 }, { -7736, 10, -4 }, { 3195, 10, -4 }, { -993, 10, -4 }, { 9841, 10, -4 }, { 20197, 10, -4 }, { -14975, 10, -4 }, { -20102, 10, -4 }, { 24107, 10, -4 }, { -19013, 10, -4 }, { 20035, 10, -4 }, { -14987, 10, -4 }, { 2479, 10, -4 }, { -8489, 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 "0340D89C00000001" }, { 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 { 987408, 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 { 55902, 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 { "10162869 55 14261345860291860937", "10674148 151 18113052757779389400", "11135926 11 18412542103588617463", "11136131 41 18117278048353832691", "11456790 92 18408611366119412985", "12144603 126 18041006176433325132", "12202916 173 16773800302740727943", "12592606 108 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"3383291 50 18411700997523908507", "3552219 110 11386358228362186711", "4017518 198 17918283064691117830", "4093350 32 17560526110133378767", "4366758 6 15841835555456319446", "439807 62 18114180818608623946", "4756326 101 16558743503475419281", "5381727 24 18410294740671600283", "57035037 87 14979965731537237153", "6058803 2 17684093856642054735", "6371009 1 18341621425822605033", "6371380 46 18341050813203766321" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68455, 10, -2 }, { 2971, 10, -2 }, { 291, 10, -2 }, { 141, 10, -2 }, { 916, 10, -2 }, { 16, 10, -1 }, { 1, 10, -1 }, { -6, 10, 0 }, { 703, 10, -2 }, { 108, 10, -2 }, { -44, 10, -2 }, { -154, 10, -2 }, { -2, 10, -1 }, { -86, 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 { 1503418, 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 { 3695, 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, 33, 65, 22, 168, 55, 86, 12, 41, 126, 93, 108, 62, 100, 15, 147, 37, 103, 155, 80, 7, 111, 52, 172, 59, 171, 84, 107, 64, 167, 82, 97, 81, 3, 141, 149, 116, 89, 157, 124, 105, 20, 16, 159, 134, 90, 144, 136, 79, 17, 56, 61, 165, 63, 73, 92, 132, 138, 26, 85, 42, 32, 146, 58, 169, 118, 161, 109, 87, 2, 151, 77, 95, 153, 43, 137, 13, 8, 57, 38, 106, 99, 154, 117, 142, 35, 160, 110, 96, 51, 78, 115, 54, 31, 139, 6, 27, 46, 140, 166, 11, 152, 9, 10, 112, 69, 104, 28, 48, 66, 5, 60, 83, 122, 131, 29, 50, 49, 75, 148, 135, 113, 102, 133, 127, 114, 129, 74, 158, 53, 21, 40, 156, 76, 150, 36, 14, 30, 91, 130, 68, 128, 4, 98, 143, 23, 39, 123, 121, 47, 145, 101, 163, 34, 19, 71, 164, 70, 25, 88, 94, 162, 24, 120, 125, 45, 18, 67, 72, 44, 170, 119 } } } } }, 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 { "47", "1 -0.19", "12 0.03", "13 -0.29", "14 0.04", "15 -0.15", "16 -0.15", "17 0.09", "18 -0.15", "19 -0.06", "2 -0.57", "20 0.48", "21 0.63", "22 -0.07", "23 0.07", "24 0.12", "25 -0.15", "26 -0.15", "27 0.19", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.09", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.63", "4 -0.65", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.5", "6 -0.55", "7 0.14", "8 0.14", "9 -0.14" } }, { 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 { 54, 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 4 acceptor", "1 5 acceptor", "1 6 donor", "3 4 5 35 anion", "3 7 10 11 hydrophobe", "6 23 25 26 32 33 34 rings", "6 24 27 28 29 30 31 rings", "6 7 8 9 12 13 14 rings", "6 9 12 15 16 17 18 rings" } } }, count { heavy-atom 35, 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 4 } } }