PC-Compounds ::= { { id { id cid 10542 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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 } }, 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, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34 }, aid2 { 17, 20, 17, 21, 20, 23, 27, 28, 18, 54, 19, 55, 28, 33, 22, 56, 24, 57, 25, 58, 26, 61, 29, 62, 31, 63, 30, 64, 32, 65, 34, 66, 18, 26, 19, 35, 21, 36, 22, 37, 30, 38, 24, 39, 25, 27, 40, 25, 41, 42, 43, 44, 45, 46, 29, 47, 31, 48, 49, 50, 32, 51, 33, 52, 34, 53, 59, 60 }, 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, 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 17, above 1, top 18, bottom 2, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 5, top 19, bottom 17, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 6, top 18, bottom 21, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 1, top 3, bottom 22, below 37, parity any, type tetrahedral }, tetrahedral { center 21, above 2, top 19, bottom 30, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 8, top 20, bottom 24, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 3, top 25, bottom 27, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 9, top 25, bottom 22, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 10, top 24, bottom 23, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 4, top 7, bottom 29, below 47, parity any, type tetrahedral }, tetrahedral { center 29, above 12, top 28, bottom 31, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 13, top 32, bottom 29, below 51, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 15, top 33, bottom 31, below 52, parity counterclockwise, type tetrahedral }, tetrahedral { center 33, above 7, top 32, bottom 34, below 53, 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 }, conformers { { x { { -31562, 10, -4 }, { -42279, 10, -4 }, { -8403, 10, -4 }, { 25321, 10, -4 }, { -45491, 10, -4 }, { -71865, 10, -4 }, { 44564, 10, -4 }, { -33083, 10, -4 }, { -8217, 10, -4 }, { 14675, 10, -4 }, { -30242, 10, -4 }, { 38429, 10, -4 }, { 67212, 10, -4 }, { -57772, 10, -4 }, { 69481, 10, -4 }, { 56076, 10, -4 }, { -36355, 10, -4 }, { -47841, 10, -4 }, { -59299, 10, -4 }, { -2078, 10, -3 }, { -56508, 10, -4 }, { -21143, 10, -4 }, { 2816, 10, -4 }, { -9017, 10, -4 }, { 3966, 10, -4 }, { -24876, 10, -4 }, { 15219, 10, -4 }, { 37286, 10, -4 }, { 45515, 10, -4 }, { -60858, 10, -4 }, { 59193, 10, -4 }, { 66158, 10, -4 }, { 56812, 10, -4 }, { 6287, 10, -3 }, { -50383, 10, -4 }, { -59148, 10, -4 }, { -21915, 10, -4 }, { -6125, 10, -3 }, { -21699, 10, -4 }, { 1519, 10, -4 }, { -10075, 10, -4 }, { 6303, 10, -4 }, { -18583, 10, -4 }, { -18671, 10, -4 }, { 18655, 10, -4 }, { 12774, 10, -4 }, { 34651, 10, -4 }, { 46633, 10, -4 }, { -55561, 10, -4 }, { -71636, 10, -4 }, { 57988, 10, -4 }, { 75552, 10, -4 }, { 54396, 10, -4 }, { -37567, 10, -4 }, { -72006, 10, -4 }, { -3273, 10, -3 }, { -7451, 10, -4 }, { 12764, 10, -4 }, { 61836, 10, -4 }, { 73431, 10, -4 }, { -22734, 10, -4 }, { 37316, 10, -4 }, { 75862, 10, -4 }, { -60653, 10, -4 }, { 7541, 10, -3 }, { 60126, 10, -4 } }, y { { -1304, 10, -4 }, { 8279, 10, -4 }, { -1521, 10, -4 }, { 138, 10, -4 }, { 15299, 10, -4 }, { 13581, 10, -4 }, { -1795, 10, -4 }, { -2673, 10, -3 }, { -42146, 10, -4 }, { -26341, 10, -4 }, { 33774, 10, -4 }, { 19592, 10, -4 }, { 16753, 10, -4 }, { -6493, 10, -4 }, { -5929, 10, -4 }, { -3832, 10, -4 }, { 10885, 10, -4 }, { 16294, 10, -4 }, { 7544, 10, -4 }, { -6714, 10, -4 }, { 6659, 10, -4 }, { -21925, 10, -4 }, { -6369, 10, -4 }, { -28444, 10, -4 }, { -21546, 10, -4 }, { 20756, 10, -4 }, { 818, 10, -4 }, { 6688, 10, -4 }, { 99, 10, -2 }, { -6571, 10, -4 }, { 15544, 10, -4 }, { 6584, 10, -4 }, { 406, 10, -3 }, { -5486, 10, -4 }, { 26725, 10, -4 }, { -2218, 10, -4 }, { -426, 10, -3 }, { 14872, 10, -4 }, { -2474, 10, -3 }, { -3783, 10, -4 }, { -2848, 10, -3 }, { -24145, 10, -4 }, { 20923, 10, -4 }, { 18702, 10, -4 }, { -3587, 10, -4 }, { 11335, 10, -4 }, { 16015, 10, -4 }, { 1023, 10, -4 }, { -14961, 10, -4 }, { -8055, 10, -4 }, { 25653, 10, -4 }, { 11231, 10, -4 }, { 13569, 10, -4 }, { 20561, 10, -4 }, { 22288, 10, -4 }, { -24433, 10, -4 }, { -42456, 10, -4 }, { -23964, 10, -4 }, { -1594, 10, -3 }, { -3196, 10, -4 }, { 399, 10, -2 }, { 2757, 10, -3 }, { 20262, 10, -4 }, { -15044, 10, -4 }, { -1068, 10, -3 }, { -997, 10, -3 } }, z { { -8968, 10, -4 }, { 9594, 10, -4 }, { -6146, 10, -4 }, { 5937, 10, -4 }, { -25623, 10, -4 }, { -9548, 10, -4 }, { -7135, 10, -4 }, { 336, 10, -3 }, { -121, 10, -4 }, { 7738, 10, -4 }, { -215, 10, -4 }, { 21955, 10, -4 }, { 22119, 10, -4 }, { 27767, 10, -4 }, { 6203, 10, -4 }, { -34265, 10, -4 }, { -3266, 10, -4 }, { -11719, 10, -4 }, { -7098, 10, -4 }, { -1341, 10, -4 }, { 7864, 10, -4 }, { -2811, 10, -4 }, { 1254, 10, -4 }, { 3837, 10, -4 }, { -353, 10, -4 }, { -184, 10, -3 }, { -3962, 10, -4 }, { 1736, 10, -4 }, { 14233, 10, -4 }, { 13927, 10, -4 }, { 10403, 10, -4 }, { 155, 10, -4 }, { -11727, 10, -4 }, { -21947, 10, -4 }, { -9514, 10, -4 }, { -12073, 10, -4 }, { 9309, 10, -4 }, { 13378, 10, -4 }, { -13393, 10, -4 }, { 11855, 10, -4 }, { 14749, 10, -4 }, { -1075, 10, -3 }, { -10798, 10, -4 }, { 6938, 10, -4 }, { -13399, 10, -4 }, { -5928, 10, -4 }, { -3445, 10, -4 }, { 20569, 10, -4 }, { 9352, 10, -4 }, { 12734, 10, -4 }, { 631, 10, -3 }, { -3054, 10, -4 }, { -16664, 10, -4 }, { -27632, 10, -4 }, { -5225, 10, -4 }, { 12803, 10, -4 }, { -9809, 10, -4 }, { 16972, 10, -4 }, { -18862, 10, -4 }, { -23686, 10, -4 }, { 591, 10, -4 }, { 16507, 10, -4 }, { 19392, 10, -4 }, { 31391, 10, -4 }, { 141, 10, -4 }, { -40626, 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 "0000292E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1084982, 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 { 152477, 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 { "10 15 18040997370795416969", "10290309 65 18188208689959727211", "10591671 39 18114194033341759357", "10670039 82 18263089825320119876", "10835480 77 17845929753944233048", "11331351 85 17480020135173632095", "11646440 116 18342745125803949600", "11991303 11 18187372055272270398", "12236239 1 17022908955970607516", "12596602 18 16660368090640222408", "12616971 3 16660636385010686910", "13911987 19 18336531739236496605", "15001296 14 17896043315936644212", "15119646 104 15339127805872239340", "15131766 46 15648483227898971206", "15183329 4 16917068850037014708", "15361156 5 18130506452698564044", "16992727 255 13613700466528461891", "17913733 40 18411707569172115995", "18608769 82 18410296951456229139", "21223535 225 17631743651196232713", "22122407 14 16009040449240724404", "23198884 109 16415480450365748609", "23559900 14 18272374204979270732", "23569943 247 17344641330919646358", "2838139 119 17632856425492822064", "3004659 81 11743833694651383160", "3383291 50 18411139168936499939", "4015057 19 17131827715963352280", "4073 2 18271240642755949906", "4098825 35 16128664007201505821", "5104073 3 18115870694485757881", "59755656 215 18341615880401789870", "59755656 520 18131359617749934371", "6669772 16 18272092651945011663", "6698420 124 17845670199911096987", "9658208 31 18410295843676582442" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6058, 10, -1 }, { 2009, 10, -2 }, { 303, 10, -2 }, { 204, 10, -2 }, { 1224, 10, -2 }, { 219, 10, -2 }, { 53, 10, -2 }, { -934, 10, -2 }, { -15, 10, -2 }, { -234, 10, -2 }, { -4, 10, -1 }, { 183, 10, -2 }, { -55, 10, -2 }, { 329, 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 { 1256364, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3408, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 64, 67, 44, 100, 49, 98, 23, 84, 83, 80, 113, 48, 65, 29, 43, 87, 109, 18, 61, 10, 110, 60, 42, 102, 94, 66, 76, 30, 101, 53, 9, 39, 115, 112, 57, 85, 37, 33, 14, 7, 79, 26, 58, 62, 107, 71, 5, 4, 69, 73, 78, 52, 20, 89, 99, 38, 45, 11, 97, 40, 104, 16, 93, 82, 72, 114, 19, 51, 91, 31, 56, 12, 35, 75, 36, 90, 47, 13, 24, 27, 50, 105, 46, 55, 25, 77, 32, 21, 3, 96, 108, 2, 70, 54, 86, 103, 17, 81, 34, 59, 63, 6, 22, 95, 74, 92, 15, 88, 28, 68, 106, 8, 41, 111 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.56", "10 -0.68", "11 -0.68", "12 -0.68", "13 -0.68", "14 -0.68", "15 -0.68", "16 -0.68", "17 0.56", "18 0.28", "19 0.28", "2 -0.56", "20 0.56", "21 0.28", "22 0.28", "23 0.28", "24 0.28", "25 0.28", "26 0.28", "27 0.28", "28 0.56", "29 0.28", "3 -0.56", "30 0.28", "31 0.28", "32 0.28", "33 0.28", "34 0.28", "4 -0.56", "5 -0.68", "54 0.4", "55 0.4", "56 0.4", "57 0.4", "58 0.4", "6 -0.68", "61 0.4", "62 0.4", "63 0.4", "64 0.4", "65 0.4", "66 0.4", "7 -0.56", "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 { 114, 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 15 donor", "1 16 acceptor", "1 16 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "5 2 17 18 19 21 rings", "6 3 20 22 23 24 25 rings", "6 7 28 29 31 32 33 rings" } } }, count { heavy-atom 34, atom-chiral 14, atom-chiral-def 12, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }