PC-Compounds ::= { { id { id cid 70680286 }, 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, 78 }, element { o, o, o, o, o, o, o, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 37, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 19, 25, 22, 23, 22, 24, 25, 32, 29, 33, 20, 63, 21, 65, 27, 66, 28, 67, 31, 68, 33, 69, 34, 70, 35, 71, 36, 72, 37, 38, 26, 37, 60, 30, 38, 64, 20, 21, 41, 22, 42, 24, 43, 44, 27, 29, 45, 34, 46, 26, 47, 28, 48, 30, 49, 31, 50, 35, 51, 33, 52, 32, 53, 36, 54, 55, 56, 57, 58, 59, 61, 62, 39, 40, 73, 74, 75, 76, 77, 78 }, order { 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, 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, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 1, top 21, bottom 20, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 6, top 22, bottom 19, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 7, top 24, bottom 19, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 2, top 20, bottom 3, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 2, top 27, bottom 29, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 3, top 21, bottom 34, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 1, top 4, bottom 26, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 17, top 25, bottom 28, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 8, top 23, bottom 30, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 9, top 31, bottom 26, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 29, above 5, top 23, bottom 35, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 18, top 33, bottom 27, below 52, parity counterclockwise, type tetrahedral }, tetrahedral { center 31, above 10, top 28, bottom 32, below 53, parity clockwise, type tetrahedral }, tetrahedral { center 32, above 4, top 31, bottom 36, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 33, above 5, top 11, bottom 30, below 55, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 27703, 10, -4 }, { -19052, 10, -4 }, { -11602, 10, -4 }, { 42691, 10, -4 }, { -51759, 10, -4 }, { 7386, 10, -4 }, { 1132, 10, -3 }, { -35507, 10, -4 }, { 68066, 10, -4 }, { 6043, 10, -3 }, { -73427, 10, -4 }, { -16523, 10, -4 }, { -37571, 10, -4 }, { 37428, 10, -4 }, { 54213, 10, -4 }, { -61216, 10, -4 }, { 47919, 10, -4 }, { -6329, 10, -3 }, { 15683, 10, -4 }, { 4544, 10, -4 }, { 11924, 10, -4 }, { -8941, 10, -4 }, { -31976, 10, -4 }, { -1789, 10, -4 }, { 39205, 10, -4 }, { 51095, 10, -4 }, { -40479, 10, -4 }, { 55761, 10, -4 }, { -38448, 10, -4 }, { -55178, 10, -4 }, { 58112, 10, -4 }, { 4609, 10, -3 }, { -6029, 10, -3 }, { -6492, 10, -4 }, { -30889, 10, -4 }, { 48916, 10, -4 }, { 49768, 10, -4 }, { -65584, 10, -4 }, { 45889, 10, -4 }, { -74129, 10, -4 }, { 17123, 10, -4 }, { 4138, 10, -4 }, { 19587, 10, -4 }, { -9082, 10, -4 }, { -31486, 10, -4 }, { -141, 10, -3 }, { 37256, 10, -4 }, { 594, 10, -2 }, { -39466, 10, -4 }, { 48595, 10, -4 }, { -38862, 10, -4 }, { -5614, 10, -3 }, { 67186, 10, -4 }, { 37337, 10, -4 }, { -60936, 10, -4 }, { -10771, 10, -4 }, { 1698, 10, -4 }, { -30771, 10, -4 }, { -2061, 10, -3 }, { 43621, 10, -4 }, { 57234, 10, -4 }, { 51218, 10, -4 }, { 7788, 10, -4 }, { -66891, 10, -4 }, { 10764, 10, -4 }, { -36081, 10, -4 }, { 74576, 10, -4 }, { 52314, 10, -4 }, { -77937, 10, -4 }, { -19345, 10, -4 }, { -32611, 10, -4 }, { 3945, 10, -3 }, { 52573, 10, -4 }, { 46671, 10, -4 }, { 35569, 10, -4 }, { -82808, 10, -4 }, { -77669, 10, -4 }, { -68214, 10, -4 } }, y { { 159, 10, -4 }, { -10009, 10, -4 }, { 902, 10, -3 }, { -14117, 10, -4 }, { -21326, 10, -4 }, { -20384, 10, -4 }, { 22604, 10, -4 }, { 13568, 10, -4 }, { 4682, 10, -4 }, { -22721, 10, -4 }, { -13499, 10, -4 }, { 28698, 10, -4 }, { -44185, 10, -4 }, { -40909, 10, -4 }, { 29592, 10, -4 }, { 28518, 10, -4 }, { 20258, 10, -4 }, { 709, 10, -3 }, { 392, 10, -4 }, { -6433, 10, -4 }, { 14802, 10, -4 }, { -4736, 10, -4 }, { -8906, 10, -4 }, { 15081, 10, -4 }, { -6, 10, -2 }, { 6499, 10, -4 }, { 207, 10, -4 }, { -1043, 10, -4 }, { -22714, 10, -4 }, { 135, 10, -4 }, { -15828, 10, -4 }, { -21896, 10, -4 }, { -14175, 10, -4 }, { 29268, 10, -4 }, { -31722, 10, -4 }, { -36085, 10, -4 }, { 30637, 10, -4 }, { 20719, 10, -4 }, { 43964, 10, -4 }, { 25393, 10, -4 }, { -5357, 10, -4 }, { -2524, 10, -4 }, { 19309, 10, -4 }, { -10439, 10, -4 }, { -4409, 10, -4 }, { 9361, 10, -4 }, { 4411, 10, -4 }, { 6572, 10, -4 }, { -275, 10, -3 }, { 43, 10, -4 }, { -27797, 10, -4 }, { 561, 10, -3 }, { -16847, 10, -4 }, { -22344, 10, -4 }, { -19525, 10, -4 }, { 34079, 10, -4 }, { 35385, 10, -4 }, { -27398, 10, -4 }, { -33455, 10, -4 }, { 22261, 10, -4 }, { -36177, 10, -4 }, { -42783, 10, -4 }, { -24069, 10, -4 }, { 1749, 10, -4 }, { 31959, 10, -4 }, { 16326, 10, -4 }, { 3864, 10, -4 }, { -2218, 10, -3 }, { -21785, 10, -4 }, { 37835, 10, -4 }, { -49743, 10, -4 }, { -49924, 10, -4 }, { 46443, 10, -4 }, { 51716, 10, -4 }, { 43606, 10, -4 }, { 18846, 10, -4 }, { 35554, 10, -4 }, { 25339, 10, -4 } }, z { { -302, 10, -3 }, { -4853, 10, -4 }, { 6427, 10, -4 }, { 8466, 10, -4 }, { 7388, 10, -4 }, { -4344, 10, -4 }, { -3865, 10, -4 }, { -6836, 10, -4 }, { -18123, 10, -4 }, { -22655, 10, -4 }, { 4001, 10, -4 }, { 27906, 10, -4 }, { 12822, 10, -4 }, { 8523, 10, -4 }, { 16149, 10, -4 }, { -4453, 10, -4 }, { -4228, 10, -4 }, { -13302, 10, -4 }, { 4629, 10, -4 }, { -3305, 10, -4 }, { 8092, 10, -4 }, { 373, 10, -3 }, { 1049, 10, -4 }, { 14932, 10, -4 }, { 5382, 10, -4 }, { -1167, 10, -4 }, { -7831, 10, -4 }, { -13645, 10, -4 }, { 2385, 10, -4 }, { -3525, 10, -4 }, { -10395, 10, -4 }, { -3063, 10, -4 }, { -1534, 10, -4 }, { 17921, 10, -4 }, { 121, 10, -2 }, { 1802, 10, -4 }, { 4747, 10, -4 }, { -12877, 10, -4 }, { -1076, 10, -4 }, { -24354, 10, -4 }, { 13896, 10, -4 }, { -13538, 10, -4 }, { 14492, 10, -4 }, { 13118, 10, -4 }, { 11078, 10, -4 }, { 243, 10, -2 }, { 14948, 10, -4 }, { 6031, 10, -4 }, { -18346, 10, -4 }, { -21874, 10, -4 }, { -7345, 10, -4 }, { 5953, 10, -4 }, { -4319, 10, -4 }, { -9677, 10, -4 }, { -11097, 10, -4 }, { 9065, 10, -4 }, { 21833, 10, -4 }, { 2216, 10, -3 }, { 8776, 10, -4 }, { -13216, 10, -4 }, { 8924, 10, -4 }, { -6539, 10, -4 }, { 4646, 10, -4 }, { -21162, 10, -4 }, { -1286, 10, -4 }, { 2471, 10, -4 }, { -10946, 10, -4 }, { -27986, 10, -4 }, { 1652, 10, -4 }, { 29667, 10, -4 }, { 19072, 10, -4 }, { 11555, 10, -4 }, { -9368, 10, -4 }, { 6596, 10, -4 }, { -4682, 10, -4 }, { -25561, 10, -4 }, { -22403, 10, -4 }, { -3355, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04367EDE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1027952, 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 { 152473, 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 { "10835480 77 18410003351607467717", "11007060 377 18187927313888012251", "11135609 187 18261398875399500620", "117089 54 17700154122927805334", "12128747 34 18338231678206290093", "12788726 201 18059010558472223019", "13782708 43 18340202003455338511", "13811026 1 18411976962062378864", "15183329 4 18337952290515276069", "15361156 5 17970358216010137715", "16067689 134 17693384334929114441", "19304144 158 18048309235301687820", "19958102 18 18262512590115067525", "21279426 13 18411696569871107405", "21703447 108 18201716254836706808", "23559900 14 18409445920655165411", "25269216 80 16589161604612621147", "3004659 81 18408604760438241894", "4073 2 18189054351112076282", "4144715 1 18188495782489208649", "42767 28 18409454674194290210", "4874694 18 18337938082368146585", "5265222 85 18114468941620111299", "6376802 90 18188487007633717859", "6698420 124 18341055130299935833" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71931, 10, -2 }, { 2018, 10, -2 }, { 51, 10, -1 }, { 168, 10, -2 }, { 1178, 10, -2 }, { 45, 10, -2 }, { -3, 10, -2 }, { -182, 10, -2 }, { -98, 10, -1 }, { -25, 10, -1 }, { 158, 10, -2 }, { 36, 10, -2 }, { -89, 10, -2 }, { 386, 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 { 1478174, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4044, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 18, 12, 16, 15, 22, 19, 6, 14, 4, 7, 20, 13, 17, 21, 10, 5, 11, 8, 9, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.56", "10 -0.68", "11 -0.68", "12 -0.68", "13 -0.68", "14 -0.68", "15 -0.57", "16 -0.57", "17 -0.73", "18 -0.73", "19 0.28", "2 -0.56", "20 0.28", "21 0.28", "22 0.56", "23 0.28", "24 0.28", "25 0.56", "26 0.3", "27 0.28", "28 0.28", "29 0.28", "3 -0.56", "30 0.3", "31 0.28", "32 0.28", "33 0.56", "34 0.28", "35 0.28", "36 0.28", "37 0.57", "38 0.57", "39 0.06", "4 -0.56", "40 0.06", "5 -0.56", "6 -0.68", "60 0.37", "63 0.4", "64 0.37", "65 0.4", "66 0.4", "67 0.4", "68 0.4", "69 0.4", "7 -0.68", "70 0.4", "71 0.4", "72 0.4", "8 -0.68", "9 -0.68" } }, { 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 { 146, 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 { "30", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 11 donor", "1 12 acceptor", "1 12 donor", "1 13 acceptor", "1 13 donor", "1 14 acceptor", "1 14 donor", "1 15 acceptor", "1 16 acceptor", "1 17 donor", "1 18 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 3 19 20 21 22 24 rings", "6 4 25 26 28 31 32 rings", "6 5 23 27 29 30 33 rings" } } }, count { heavy-atom 40, atom-chiral 15, atom-chiral-def 15, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }