PC-Compounds ::= { { id { id cid 72667920 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 36, 37, 37, 38, 38, 39, 40, 40, 40 }, aid2 { 4, 5, 7, 27, 16, 17, 11, 13, 17, 11, 15, 10, 20, 21, 16, 18, 24, 11, 12, 14, 41, 13, 42, 43, 16, 44, 15, 19, 22, 18, 45, 46, 26, 47, 23, 29, 25, 48, 28, 49, 25, 31, 30, 50, 51, 52, 28, 53, 33, 34, 54, 32, 55, 36, 56, 57, 35, 58, 35, 59, 37, 60, 38, 61, 62, 40, 63, 64, 39, 65, 39, 66, 67, 68, 69, 70 }, order { double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 11, bottom 12, below 14, parity any, type tetrahedral }, tetrahedral { center 11, above 6, top 7, bottom 10, below 41, parity any, type tetrahedral }, tetrahedral { center 13, above 6, top 12, bottom 16, below 44, parity any, 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 }, conformers { { x { { -15311, 10, -4 }, { 38743, 10, -4 }, { 1982, 10, -3 }, { -6549, 10, -4 }, { -22263, 10, -4 }, { 15813, 10, -4 }, { -6999, 10, -4 }, { -10347, 10, -4 }, { 42197, 10, -4 }, { -2764, 10, -4 }, { 2058, 10, -4 }, { 1042, 10, -3 }, { 19732, 10, -4 }, { -11848, 10, -4 }, { -14597, 10, -4 }, { 34373, 10, -4 }, { 23517, 10, -4 }, { 36831, 10, -4 }, { -17662, 10, -4 }, { -5056, 10, -4 }, { -23515, 10, -4 }, { -22986, 10, -4 }, { -15269, 10, -4 }, { 56538, 10, -4 }, { -26855, 10, -4 }, { -26211, 10, -4 }, { -27432, 10, -4 }, { -28868, 10, -4 }, { 7856, 10, -4 }, { 60828, 10, -4 }, { -1248, 10, -3 }, { 10387, 10, -4 }, { -39762, 10, -4 }, { -24659, 10, -4 }, { 39, 10, -3 }, { 54004, 10, -4 }, { -4932, 10, -3 }, { -34215, 10, -4 }, { -46546, 10, -4 }, { 58008, 10, -4 }, { 2209, 10, -4 }, { 15055, 10, -4 }, { 8798, 10, -4 }, { 18279, 10, -4 }, { 43636, 10, -4 }, { 35455, 10, -4 }, { -15698, 10, -4 }, { -29927, 10, -4 }, { -24806, 10, -4 }, { 61584, 10, -4 }, { 59678, 10, -4 }, { -36607, 10, -4 }, { -3084, 10, -3 }, { -35446, 10, -4 }, { 15692, 10, -4 }, { 71707, 10, -4 }, { 58628, 10, -4 }, { -20182, 10, -4 }, { 20281, 10, -4 }, { -4225, 10, -3 }, { -15136, 10, -4 }, { 259, 10, -3 }, { 56666, 10, -4 }, { 43104, 10, -4 }, { -5893, 10, -3 }, { -32068, 10, -4 }, { -53988, 10, -4 }, { 68825, 10, -4 }, { 53069, 10, -4 }, { 55114, 10, -4 } }, y { { 18267, 10, -4 }, { 302, 10, -4 }, { 19973, 10, -4 }, { 13411, 10, -4 }, { 30907, 10, -4 }, { 11031, 10, -4 }, { 18116, 10, -4 }, { -12394, 10, -4 }, { 11754, 10, -4 }, { 887, 10, -4 }, { 6474, 10, -4 }, { 44, 10, -4 }, { 1053, 10, -3 }, { 1207, 10, -3 }, { 2113, 10, -3 }, { 654, 10, -3 }, { 17279, 10, -4 }, { 21987, 10, -4 }, { 13702, 10, -4 }, { -24495, 10, -4 }, { -13883, 10, -4 }, { 32002, 10, -4 }, { -33965, 10, -4 }, { 9409, 10, -4 }, { -27126, 10, -4 }, { 24554, 10, -4 }, { 5782, 10, -4 }, { 33633, 10, -4 }, { -27747, 10, -4 }, { 1377, 10, -4 }, { -47345, 10, -4 }, { -41079, 10, -4 }, { 9239, 10, -4 }, { -7535, 10, -4 }, { -50744, 10, -4 }, { -12302, 10, -4 }, { -623, 10, -4 }, { -17396, 10, -4 }, { -1394, 10, -3 }, { -19827, 10, -4 }, { -1022, 10, -4 }, { -9823, 10, -4 }, { 2104, 10, -4 }, { 20438, 10, -4 }, { 23714, 10, -4 }, { 31259, 10, -4 }, { 671, 10, -3 }, { -579, 10, -3 }, { 39455, 10, -4 }, { 1914, 10, -3 }, { 4081, 10, -4 }, { -31414, 10, -4 }, { 25986, 10, -4 }, { 42086, 10, -4 }, { -20385, 10, -4 }, { 18, 10, -4 }, { 7008, 10, -4 }, { -54975, 10, -4 }, { -43918, 10, -4 }, { 19537, 10, -4 }, { -10474, 10, -4 }, { -61041, 10, -4 }, { -1826, 10, -3 }, { -11187, 10, -4 }, { 207, 10, -3 }, { -27761, 10, -4 }, { -21619, 10, -4 }, { -21478, 10, -4 }, { -2959, 10, -3 }, { -14273, 10, -4 } }, z { { -20898, 10, -4 }, { 2387, 10, -3 }, { -21791, 10, -4 }, { -31377, 10, -4 }, { -22343, 10, -4 }, { -728, 10, -4 }, { -61, 10, -2 }, { 10614, 10, -4 }, { 3868, 10, -4 }, { 1107, 10, -3 }, { -2884, 10, -4 }, { 19192, 10, -4 }, { 13209, 10, -4 }, { 15837, 10, -4 }, { 5621, 10, -4 }, { 1421, 10, -3 }, { -1039, 10, -3 }, { -5021, 10, -4 }, { 28346, 10, -4 }, { 6726, 10, -4 }, { 14054, 10, -4 }, { 7528, 10, -4 }, { 7753, 10, -4 }, { 3523, 10, -4 }, { 12387, 10, -4 }, { 30423, 10, -4 }, { -17844, 10, -4 }, { 20074, 10, -4 }, { 2424, 10, -4 }, { -8711, 10, -4 }, { 4325, 10, -4 }, { -928, 10, -4 }, { -12314, 10, -4 }, { -20927, 10, -4 }, { 1, 10, -4 }, { -9453, 10, -4 }, { -9867, 10, -4 }, { -1848, 10, -3 }, { -1295, 10, -3 }, { -22047, 10, -4 }, { -10834, 10, -4 }, { 19001, 10, -4 }, { 29846, 10, -4 }, { 17657, 10, -4 }, { -13403, 10, -4 }, { 632, 10, -4 }, { 3641, 10, -3 }, { 17163, 10, -4 }, { -105, 10, -4 }, { 3655, 10, -4 }, { 12566, 10, -4 }, { 14249, 10, -4 }, { 40149, 10, -4 }, { 219, 10, -2 }, { 1109, 10, -4 }, { -8411, 10, -4 }, { -17857, 10, -4 }, { 4993, 10, -4 }, { -4426, 10, -4 }, { -9955, 10, -4 }, { -25242, 10, -4 }, { -2689, 10, -4 }, { -646, 10, -4 }, { -9447, 10, -4 }, { -5584, 10, -4 }, { -20913, 10, -4 }, { -11051, 10, -4 }, { -22356, 10, -4 }, { -22356, 10, -4 }, { -31025, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454D31000000002" }, { 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 { 1214964, 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 { 66773, 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 { "10190108 129 18341909476309005793", "11285246 1 18271511070327786524", "11421498 54 18341878685757213745", "12156800 1 17763233207463897695", "12788726 201 18201428207678701385", "131258 38 16750477715849531251", "13149001 5 17694197264958425795", "13383661 66 18270961378886355823", "133893 2 17905032669205838587", "15219462 58 17844535603059398544", "17492 54 17314202588971368645", "19958102 18 18335975424543427446", "20764821 26 18047186354904183690", "22121540 332 16884151468898287557", "22907989 373 18335985384361512184", "3027735 51 18412256221052482971", "50150288 127 17273993336842862235", "508706 21 18270134452317190366", "563151 248 17701840820438610705", "563151 40 18200604583665755817", "57527358 35 15432809443686047859" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 78363, 10, -2 }, { 946, 10, -2 }, { 529, 10, -2 }, { 285, 10, -2 }, { 1478, 10, -2 }, { 605, 10, -2 }, { 29, 10, -2 }, { -71, 10, -2 }, { 389, 10, -2 }, { -25, 10, -1 }, { -125, 10, -2 }, { -15, 10, -1 }, { -17, 10, -1 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1734316, 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 { 4214, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 82, 131, 30, 73, 144, 80, 130, 28, 136, 77, 22, 119, 57, 145, 103, 63, 125, 128, 65, 36, 27, 29, 104, 67, 127, 86, 75, 48, 79, 66, 43, 52, 46, 106, 121, 15, 44, 120, 97, 11, 3, 129, 45, 25, 140, 85, 68, 55, 64, 83, 51, 24, 34, 47, 16, 91, 72, 87, 110, 111, 41, 117, 133, 122, 78, 58, 81, 60, 1, 102, 96, 139, 4, 112, 92, 12, 74, 109, 132, 100, 17, 101, 35, 40, 50, 19, 98, 42, 61, 113, 8, 62, 26, 115, 76, 88, 23, 9, 126, 95, 59, 124, 69, 146, 7, 33, 114, 10, 38, 143, 107, 5, 84, 142, 94, 93, 90, 71, 6, 141, 49, 99, 89, 108, 138, 13, 137, 54, 118, 37, 134, 70, 135, 105, 123, 32, 14, 31, 53, 56, 116, 20, 39, 18, 21 } } } } }, 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 { "50", "1 1.45", "10 0.4", "11 0.66", "13 0.36", "14 -0.14", "15 0.2", "16 0.57", "17 0.57", "18 0.36", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.3", "22 -0.15", "24 0.3", "25 -0.15", "26 -0.15", "27 -0.01", "28 -0.15", "29 -0.15", "3 -0.57", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.65", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "61 0.15", "62 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.69", "8 0.05", "9 -0.66" } }, { 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 { 68, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 40 hydrophobe", "1 5 acceptor", "1 8 cation", "5 6 10 11 12 13 rings", "5 7 10 11 14 15 rings", "5 8 20 21 23 25 rings", "6 14 15 19 22 26 28 rings", "6 20 23 29 31 32 35 rings", "6 27 33 34 37 38 39 rings", "6 6 9 13 16 17 18 rings" } } }, count { heavy-atom 40, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }