PC-Compounds ::= { { id { id cid 58505766 }, 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, 73, 74, 75, 76, 77 }, element { o, o, o, o, o, o, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 14, 15, 17, 17, 17, 18, 18, 18, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 33, 33, 34, 35, 36, 36, 37, 37, 38, 38, 38, 39, 39, 40, 41, 41, 41 }, aid2 { 16, 20, 62, 26, 31, 20, 25, 32, 38, 13, 15, 24, 35, 37, 10, 12, 13, 11, 42, 43, 17, 18, 20, 15, 16, 25, 16, 21, 22, 23, 19, 44, 45, 46, 47, 48, 49, 26, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 27, 60, 28, 27, 61, 29, 30, 32, 63, 33, 64, 35, 65, 66, 34, 34, 67, 68, 36, 39, 69, 40, 41, 70, 71, 72, 40, 73, 74, 75, 76, 77 }, order { double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { 3711, 10, -4 }, { 20172, 10, -4 }, { -42498, 10, -4 }, { 2502, 10, -3 }, { 13609, 10, -4 }, { 5887, 10, -3 }, { -3469, 10, -4 }, { -58744, 10, -4 }, { 1534, 10, -3 }, { 29472, 10, -4 }, { 34402, 10, -4 }, { 4874, 10, -4 }, { 9972, 10, -4 }, { 8796, 10, -4 }, { -6639, 10, -4 }, { 5695, 10, -4 }, { 49159, 10, -4 }, { 34266, 10, -4 }, { -2019, 10, -3 }, { 26306, 10, -4 }, { 10753, 10, -4 }, { 21854, 10, -4 }, { -2625, 10, -4 }, { -12873, 10, -4 }, { 16899, 10, -4 }, { -29298, 10, -4 }, { -25643, 10, -4 }, { 28408, 10, -4 }, { 38428, 10, -4 }, { 29054, 10, -4 }, { -49934, 10, -4 }, { 49094, 10, -4 }, { 39721, 10, -4 }, { 4974, 10, -3 }, { -60717, 10, -4 }, { -71921, 10, -4 }, { -68493, 10, -4 }, { 57589, 10, -4 }, { -81731, 10, -4 }, { -80062, 10, -4 }, { -66366, 10, -4 }, { 36029, 10, -4 }, { 31398, 10, -4 }, { 55622, 10, -4 }, { 50204, 10, -4 }, { 52936, 10, -4 }, { 40063, 10, -4 }, { 38845, 10, -4 }, { 24115, 10, -4 }, { -23042, 10, -4 }, { 18989, 10, -4 }, { 171, 10, -3 }, { 13073, 10, -4 }, { 21176, 10, -4 }, { 3039, 10, -3 }, { 24117, 10, -4 }, { -3968, 10, -4 }, { -12124, 10, -4 }, { -735, 10, -4 }, { -9603, 10, -4 }, { -33212, 10, -4 }, { 14967, 10, -4 }, { 37497, 10, -4 }, { 21327, 10, -4 }, { -54464, 10, -4 }, { -43823, 10, -4 }, { 40215, 10, -4 }, { 5802, 10, -3 }, { -73122, 10, -4 }, { 57997, 10, -4 }, { 48646, 10, -4 }, { 66227, 10, -4 }, { -9066, 10, -3 }, { -87646, 10, -4 }, { -66227, 10, -4 }, { -56824, 10, -4 }, { -7435, 10, -3 } }, y { { 38344, 10, -4 }, { 16177, 10, -4 }, { 6562, 10, -4 }, { 33421, 10, -4 }, { -24506, 10, -4 }, { -41234, 10, -4 }, { -3215, 10, -4 }, { -12567, 10, -4 }, { 8398, 10, -4 }, { 11826, 10, -4 }, { 11568, 10, -4 }, { 1759, 10, -3 }, { -4287, 10, -4 }, { 39493, 10, -4 }, { 10269, 10, -4 }, { 31923, 10, -4 }, { 1628, 10, -3 }, { -2618, 10, -4 }, { 13595, 10, -4 }, { 21553, 10, -4 }, { 29964, 10, -4 }, { 47466, 10, -4 }, { 493, 10, -2 }, { -13419, 10, -4 }, { -16686, 10, -4 }, { 3761, 10, -4 }, { -10273, 10, -4 }, { -2114, 10, -3 }, { -29218, 10, -4 }, { -17187, 10, -4 }, { 8196, 10, -4 }, { -33348, 10, -4 }, { -21314, 10, -4 }, { -29396, 10, -4 }, { -2225, 10, -4 }, { -806, 10, -4 }, { -21924, 10, -4 }, { -44904, 10, -4 }, { -10633, 10, -4 }, { -21426, 10, -4 }, { -3336, 10, -3 }, { 5369, 10, -4 }, { 21865, 10, -4 }, { 9549, 10, -4 }, { 26343, 10, -4 }, { 16699, 10, -4 }, { -9561, 10, -4 }, { -2643, 10, -4 }, { -6381, 10, -4 }, { 24009, 10, -4 }, { 22944, 10, -4 }, { 2411, 10, -3 }, { 35538, 10, -4 }, { 54259, 10, -4 }, { 40856, 10, -4 }, { 53501, 10, -4 }, { 56478, 10, -4 }, { 43982, 10, -4 }, { 54982, 10, -4 }, { -23685, 10, -4 }, { -17928, 10, -4 }, { 22856, 10, -4 }, { -32057, 10, -4 }, { -10978, 10, -4 }, { 18185, 10, -4 }, { 769, 10, -3 }, { -18254, 10, -4 }, { -32584, 10, -4 }, { 7653, 10, -4 }, { -36145, 10, -4 }, { -50989, 10, -4 }, { -51156, 10, -4 }, { -9883, 10, -4 }, { -29154, 10, -4 }, { -42812, 10, -4 }, { -32398, 10, -4 }, { -33699, 10, -4 } }, z { { 8001, 10, -4 }, { 37376, 10, -4 }, { -1105, 10, -3 }, { 23717, 10, -4 }, { 11259, 10, -4 }, { -3909, 10, -4 }, { -2694, 10, -4 }, { 9873, 10, -4 }, { 555, 10, -4 }, { 325, 10, -3 }, { 18116, 10, -4 }, { -2, 10, -1 }, { 78, 10, -4 }, { -15807, 10, -4 }, { -3978, 10, -4 }, { -2515, 10, -4 }, { 18466, 10, -4 }, { 24082, 10, -4 }, { -6882, 10, -4 }, { 2655, 10, -3 }, { -27692, 10, -4 }, { -13938, 10, -4 }, { -18771, 10, -4 }, { -4108, 10, -4 }, { 2076, 10, -4 }, { -8256, 10, -4 }, { -6844, 10, -4 }, { -6539, 10, -4 }, { -1163, 10, -4 }, { -19901, 10, -4 }, { 877, 10, -4 }, { -9148, 10, -4 }, { -27886, 10, -4 }, { -22512, 10, -4 }, { 1394, 10, -4 }, { -6635, 10, -4 }, { 10304, 10, -4 }, { 9821, 10, -4 }, { -5912, 10, -4 }, { 2695, 10, -4 }, { 19651, 10, -4 }, { -271, 10, -3 }, { -705, 10, -4 }, { 12723, 10, -4 }, { 14244, 10, -4 }, { 28749, 10, -4 }, { 17989, 10, -4 }, { 34058, 10, -4 }, { 25489, 10, -4 }, { -794, 10, -3 }, { -25983, 10, -4 }, { -2968, 10, -3 }, { -36843, 10, -4 }, { -5364, 10, -4 }, { -12165, 10, -4 }, { -22801, 10, -4 }, { -10599, 10, -4 }, { -20006, 10, -4 }, { -27945, 10, -4 }, { -3011, 10, -4 }, { -8071, 10, -4 }, { 42329, 10, -4 }, { 9262, 10, -4 }, { -2435, 10, -3 }, { 764, 10, -4 }, { 10007, 10, -4 }, { -38295, 10, -4 }, { -28784, 10, -4 }, { -1332, 10, -3 }, { 16387, 10, -4 }, { 11547, 10, -4 }, { 12309, 10, -4 }, { -12045, 10, -4 }, { 3346, 10, -4 }, { 14131, 10, -4 }, { 24936, 10, -4 }, { 27132, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037CBA2600000002" }, { 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 { 1411866, 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 { 76297, 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 { "10010297 198 18050859015978262319", "10864689 126 18260824844673873691", "11297750 10 18268700624708591632", "12758862 65 18201162070036472903", "131258 43 18197804179073581140", "13540713 4 18267565936719004077", "13782708 43 18340771451335628071", "14955137 171 18412266112689116191", "15219648 65 17749666281864675871", "15297060 5 17912923074475976024", "15324884 4 18121748713133052693", "15815584 197 17899378040044953001", "16990366 60 18260547805586211275", "17980427 26 16269071754070311608", "1979834 28 18269828860655897193", "21049683 271 18341899567734966428", "21639891 77 17909821042998820184", "22149856 69 18128553720791283051", "2260408 40 18271801384758363325", "23559900 14 18334018315753235159", "24771750 20 17754192077968077996", "563151 74 17130974507572230211", "9962374 69 17917699215584913895" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 79858, 10, -2 }, { 1697, 10, -2 }, { 641, 10, -2 }, { 264, 10, -2 }, { 4151, 10, -2 }, { 308, 10, -2 }, { -107, 10, -2 }, { -2183, 10, -2 }, { -222, 10, -2 }, { -876, 10, -2 }, { 181, 10, -2 }, { -388, 10, -2 }, { 118, 10, -2 }, { 417, 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 { 1726421, 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 { 4389, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 43, 66, 103, 160, 189, 127, 111, 21, 105, 122, 83, 75, 85, 137, 170, 145, 128, 125, 130, 148, 186, 132, 91, 107, 159, 86, 38, 171, 157, 101, 142, 134, 56, 12, 138, 116, 113, 22, 164, 50, 55, 92, 183, 155, 172, 14, 9, 41, 184, 29, 20, 35, 108, 158, 81, 153, 72, 174, 123, 7, 96, 60, 58, 143, 115, 126, 37, 176, 61, 112, 131, 190, 173, 46, 30, 36, 146, 163, 161, 34, 135, 49, 69, 118, 168, 32, 89, 27, 40, 52, 18, 77, 167, 185, 139, 152, 121, 57, 188, 151, 150, 16, 149, 47, 114, 48, 84, 175, 144, 45, 166, 104, 74, 42, 95, 59, 162, 65, 17, 117, 70, 120, 156, 8, 62, 23, 13, 169, 97, 88, 133, 10, 68, 24, 94, 11, 80, 100, 53, 82, 187, 28, 15, 193, 191, 102, 78, 6, 67, 4, 64, 99, 54, 119, 129, 141, 63, 165, 182, 3, 106, 73, 124, 26, 39, 178, 51, 33, 25, 44, 90, 136, 179, 76, 5, 140, 181, 93, 147, 71, 177, 19, 79, 109, 98, 180, 154, 110, 31, 87, 1, 192 } } } } }, 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 -0.57", "10 0.18", "11 0.06", "12 -0.09", "13 -0.24", "14 0.06", "15 -0.2", "16 0.6", "19 -0.11", "2 -0.65", "20 0.66", "24 -0.18", "25 0.57", "26 0.08", "27 -0.15", "28 0.09", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.42", "32 0.08", "33 -0.15", "34 -0.15", "35 0.17", "36 -0.15", "37 0.17", "38 0.28", "39 -0.15", "4 -0.57", "40 -0.15", "41 0.14", "5 -0.57", "50 0.15", "6 -0.36", "60 0.15", "61 0.15", "62 0.5", "63 0.15", "64 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.33", "73 0.15", "74 0.15", "8 -0.62", "9 -0.18" } }, { 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 { 11, 10, 0 } }, { 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 { "15", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 acceptor", "3 11 17 18 hydrophobe", "3 2 4 20 anion", "4 14 21 22 23 hydrophobe", "5 7 9 12 13 15 rings", "6 28 29 30 32 33 34 rings", "6 7 15 19 24 26 27 rings", "6 8 35 36 37 39 40 rings" } } }, count { heavy-atom 41, 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 1 } } }