PC-Compounds ::= { { id { id cid 5290862 }, 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 }, element { f, f, f, f, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 8, 8, 11, 11, 7, 31, 12, 8, 9, 10, 11, 12, 26, 27, 13, 14, 28, 17, 15, 29, 16, 30, 18, 32, 18, 33, 19, 34, 35, 20, 36, 21, 22, 23, 37, 24, 38, 25, 39, 25, 40, 41 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 9, below 10, parity any, type tetrahedral }, planar { left 17, ltop 12, lbottom 34, right 19, rtop 36, rbottom 20, parity opposite, type planar } }, 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 }, conformers { { x { { -37486, 10, -4 }, { -18259, 10, -4 }, { -31629, 10, -4 }, { -12965, 10, -4 }, { -19498, 10, -4 }, { -375, 10, -4 }, { -18005, 10, -4 }, { -2473, 10, -3 }, { -271, 10, -3 }, { -25398, 10, -4 }, { -25369, 10, -4 }, { 5041, 10, -4 }, { -20491, 10, -4 }, { -36665, 10, -4 }, { -27227, 10, -4 }, { -43401, 10, -4 }, { 19821, 10, -4 }, { -38681, 10, -4 }, { 26936, 10, -4 }, { 41531, 10, -4 }, { 48063, 10, -4 }, { 48424, 10, -4 }, { 61874, 10, -4 }, { 62236, 10, -4 }, { 6896, 10, -3 }, { 146, 10, -3 }, { -494, 10, -4 }, { -30901, 10, -4 }, { -11759, 10, -4 }, { -4059, 10, -3 }, { -15543, 10, -4 }, { -23585, 10, -4 }, { -5234, 10, -3 }, { 24401, 10, -4 }, { -43937, 10, -4 }, { 22098, 10, -4 }, { 4295, 10, -3 }, { 43332, 10, -4 }, { 67109, 10, -4 }, { 67757, 10, -4 }, { 79712, 10, -4 } }, y { { 16766, 10, -4 }, { 26689, 10, -4 }, { 33031, 10, -4 }, { 22803, 10, -4 }, { 1577, 10, -4 }, { -18157, 10, -4 }, { 3261, 10, -4 }, { 16837, 10, -4 }, { 3743, 10, -4 }, { -8172, 10, -4 }, { 20988, 10, -4 }, { -8585, 10, -4 }, { -12823, 10, -4 }, { -13349, 10, -4 }, { -2324, 10, -3 }, { -23765, 10, -4 }, { -9151, 10, -4 }, { -2871, 10, -3 }, { 691, 10, -4 }, { 298, 10, -4 }, { -11917, 10, -4 }, { 1215, 10, -3 }, { -12292, 10, -4 }, { 11774, 10, -4 }, { -447, 10, -4 }, { 12177, 10, -4 }, { 5432, 10, -4 }, { 13972, 10, -4 }, { -8714, 10, -4 }, { -958, 10, -3 }, { 9321, 10, -4 }, { -27062, 10, -4 }, { -28005, 10, -4 }, { -18242, 10, -4 }, { -36807, 10, -4 }, { 9803, 10, -4 }, { -21404, 10, -4 }, { 21749, 10, -4 }, { -21809, 10, -4 }, { 20997, 10, -4 }, { -739, 10, -4 } }, z { { -8689, 10, -4 }, { -10719, 10, -4 }, { 11527, 10, -4 }, { 15783, 10, -4 }, { -21413, 10, -4 }, { -14774, 10, -4 }, { -7164, 10, -4 }, { -3855, 10, -4 }, { -4549, 10, -4 }, { -166, 10, -4 }, { 10705, 10, -4 }, { -9242, 10, -4 }, { 11815, 10, -4 }, { -6126, 10, -4 }, { 18192, 10, -4 }, { 253, 10, -4 }, { -7156, 10, -4 }, { 12413, 10, -4 }, { -1484, 10, -4 }, { 544, 10, -4 }, { 434, 10, -4 }, { 2519, 10, -4 }, { 2355, 10, -4 }, { 4439, 10, -4 }, { 4357, 10, -4 }, { -1022, 10, -3 }, { 6024, 10, -4 }, { 16987, 10, -4 }, { 16731, 10, -4 }, { -15515, 10, -4 }, { -25773, 10, -4 }, { 27685, 10, -4 }, { -4228, 10, -4 }, { -10916, 10, -4 }, { 17389, 10, -4 }, { 1909, 10, -4 }, { -846, 10, -4 }, { 2596, 10, -4 }, { 2348, 10, -4 }, { 5998, 10, -4 }, { 5866, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0050BB6E00000004" }, { 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 { 650627, 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 { 25375, 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 { "11315181 36 17749106725336331174", "11370993 144 18265900159886719086", "11405975 8 18338799988500728818", "11545043 162 18411980252761786330", "11552529 35 18335699490037930154", "11578080 2 17273439200378408219", "12107183 9 17906448828004744938", "12596602 18 18260542351667860896", "12760667 363 18334859476091900187", "12930653 34 18340774745074299838", "13073987 5 18412822487464319042", "13583140 156 18410288099871354454", "13631057 29 18114740546397914338", "14142880 1 18410294671023643901", "14178342 30 18262533497625623622", "14341114 176 18334580165815142546", "14844126 61 18260832643843866859", "15099037 37 18335423482132230383", "15183329 4 9799150538616057110", "15188451 53 17822282544169619794", "15338160 23 18201169801124831545", "15799311 1 17240481356948572522", "17844677 252 18342179981939150710", "18927931 339 18409172137938956630", "19489759 90 18040428910736610270", "20681651 13 17822559526256747562", "21033648 29 18059560404833663704", "21236236 1 18408885135307193419", "22956985 138 17180816675450907667", "23559900 14 17823128098100657038", "283562 15 18408319999738099851", "329604 57 18338519746205954032", "4073 2 18261114054812454842", "4214541 1 18408319974062604764", "460360 51 17773612533285719718", "484985 159 15357708512883485081", "497634 4 18113336431631298628", "5104073 3 18410567363293115242", "5924683 9 18260268559659908618", "59755656 520 18115582635150154093", "7226269 152 18408882924364244077", "7288768 16 17983025457381825337", "81228 2 18191616110869280119", "90127 26 18272376352347030134", "9981440 41 17987795181603562767" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47365, 10, -2 }, { 1372, 10, -2 }, { 306, 10, -2 }, { 142, 10, -2 }, { 273, 10, -1 }, { 128, 10, -2 }, { 2, 10, -2 }, { -299, 10, -2 }, { 294, 10, -2 }, { -489, 10, -2 }, { 11, 10, -1 }, { -144, 10, -2 }, { -1, 10, -2 }, { 76, 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 { 1015252, 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 { 2599, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 196, 140, 18, 59, 6, 121, 8, 85, 29, 97, 53, 60, 169, 112, 52, 102, 108, 88, 87, 63, 133, 104, 15, 176, 11, 92, 182, 184, 74, 90, 148, 172, 143, 190, 164, 144, 159, 82, 50, 153, 73, 83, 19, 158, 178, 183, 107, 157, 26, 84, 173, 22, 151, 116, 130, 79, 138, 89, 120, 58, 28, 72, 146, 174, 105, 127, 193, 64, 163, 91, 181, 114, 191, 39, 34, 86, 128, 131, 9, 80, 134, 96, 106, 168, 166, 40, 187, 150, 99, 30, 57, 31, 25, 55, 165, 200, 119, 186, 13, 155, 77, 27, 45, 54, 35, 38, 76, 46, 137, 62, 14, 175, 101, 185, 81, 122, 199, 135, 68, 93, 37, 171, 2, 123, 98, 160, 142, 17, 100, 7, 177, 21, 10, 113, 180, 179, 139, 115, 43, 36, 3, 147, 136, 70, 5, 48, 162, 188, 197, 170, 47, 117, 65, 16, 111, 198, 51, 42, 67, 95, 75, 69, 154, 94, 194, 56, 118, 125, 145, 129, 110, 78, 126, 71, 167, 141, 103, 192, 41, 12, 61, 195, 124, 132, 66, 23, 20, 49, 44, 156, 109, 161, 24, 149, 1, 189, 32, 152, 33 } } } } }, 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 { "38", "1 -0.34", "10 -0.14", "11 0.68", "12 0.49", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.18", "2 -0.34", "20 0.03", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "29 0.15", "3 -0.34", "30 0.15", "31 0.4", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "5 -0.68", "6 -0.57", "7 0.42", "8 0.68", "9 0.06" } }, { 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 { 7, 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 { "5", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "6 10 13 14 15 16 18 rings", "6 20 21 22 23 24 25 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }