PC-Compounds ::= { { id { id cid 60159930 }, 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 }, element { cl, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25 }, aid2 { 25, 8, 11, 10, 12, 14, 24, 9, 14, 31, 21, 24, 40, 9, 10, 26, 27, 28, 29, 30, 12, 13, 15, 17, 32, 16, 18, 33, 19, 20, 18, 34, 35, 22, 36, 23, 37, 22, 23, 38, 39, 25, 41, 42 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 10, below 26, 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 }, conformers { { x { { 82379, 10, -4 }, { -31496, 10, -4 }, { -53591, 10, -4 }, { 169, 10, -4 }, { 66706, 10, -4 }, { -7739, 10, -4 }, { 51606, 10, -4 }, { -30756, 10, -4 }, { -20701, 10, -4 }, { -4453, 10, -3 }, { -42142, 10, -4 }, { -52797, 10, -4 }, { -42085, 10, -4 }, { 1811, 10, -4 }, { -63188, 10, -4 }, { 14854, 10, -4 }, { -52547, 10, -4 }, { -63056, 10, -4 }, { 26435, 10, -4 }, { 15526, 10, -4 }, { 39356, 10, -4 }, { 38686, 10, -4 }, { 27778, 10, -4 }, { 64177, 10, -4 }, { 75144, 10, -4 }, { -27211, 10, -4 }, { -19964, 10, -4 }, { -23704, 10, -4 }, { -48692, 10, -4 }, { -44061, 10, -4 }, { -5543, 10, -4 }, { -33895, 10, -4 }, { -71455, 10, -4 }, { -52491, 10, -4 }, { -71168, 10, -4 }, { 26113, 10, -4 }, { 6711, 10, -4 }, { 47201, 10, -4 }, { 28146, 10, -4 }, { 51208, 10, -4 }, { 71483, 10, -4 }, { 82778, 10, -4 } }, y { { 20642, 10, -4 }, { 615, 10, -4 }, { -11215, 10, -4 }, { -2488, 10, -3 }, { -4896, 10, -4 }, { -14499, 10, -4 }, { 9367, 10, -4 }, { -12309, 10, -4 }, { -20618, 10, -4 }, { -18808, 10, -4 }, { 7919, 10, -4 }, { 2202, 10, -4 }, { 2161, 10, -3 }, { -17161, 10, -4 }, { 1024, 10, -3 }, { -10207, 10, -4 }, { 29621, 10, -4 }, { 23952, 10, -4 }, { -15918, 10, -4 }, { 2026, 10, -4 }, { 2836, 10, -4 }, { -9397, 10, -4 }, { 8548, 10, -4 }, { 5269, 10, -4 }, { 15062, 10, -4 }, { -10878, 10, -4 }, { -30734, 10, -4 }, { -21392, 10, -4 }, { -19555, 10, -4 }, { -289, 10, -2 }, { -8419, 10, -4 }, { 26118, 10, -4 }, { 5894, 10, -4 }, { 40293, 10, -4 }, { 30219, 10, -4 }, { -25467, 10, -4 }, { 6966, 10, -4 }, { -14464, 10, -4 }, { 18111, 10, -4 }, { 18193, 10, -4 }, { 23766, 10, -4 }, { 9992, 10, -4 } }, z { { -11647, 10, -4 }, { 7254, 10, -4 }, { -6969, 10, -4 }, { -10339, 10, -4 }, { -635, 10, -3 }, { 8844, 10, -4 }, { 4725, 10, -4 }, { 1079, 10, -4 }, { 8913, 10, -4 }, { 1097, 10, -4 }, { 2672, 10, -4 }, { -4316, 10, -4 }, { 5352, 10, -4 }, { -929, 10, -4 }, { -9012, 10, -4 }, { 562, 10, -4 }, { 77, 10, -3 }, { -6448, 10, -4 }, { -4716, 10, -4 }, { 723, 10, -3 }, { 3344, 10, -4 }, { -3325, 10, -4 }, { 8622, 10, -4 }, { 64, 10, -4 }, { 3521, 10, -4 }, { -9226, 10, -4 }, { 4775, 10, -4 }, { 19424, 10, -4 }, { 11227, 10, -4 }, { -3127, 10, -4 }, { 16659, 10, -4 }, { 10891, 10, -4 }, { -14566, 10, -4 }, { 2788, 10, -4 }, { -10038, 10, -4 }, { -99, 10, -2 }, { 11207, 10, -4 }, { -7644, 10, -4 }, { 13779, 10, -4 }, { 9772, 10, -4 }, { 9016, 10, -4 }, { 9486, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0395F7BA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 728194, 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 { 45714, 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 { "10411042 1 17832988626756223771", "10669705 176 18413673513247508174", "10763959 59 18341331175836850672", "10883706 163 17894909624568866733", "11315181 36 17604148233211422955", "11719270 70 18060132099467846870", "11991303 11 16917063425614594966", "12166972 35 11671779386580344258", "125118 31 18260830449711482188", "12895837 130 18411981365000028045", "13073987 5 18187366523491407131", "13402501 40 18412822469525171353", "13668630 136 15123787405241755429", "13782708 43 10519985946432729542", "13911987 19 17275386508280005847", "14251757 52 18187364364035109484", "14556957 393 16056609780165049968", "14931854 50 18130499722505987841", "15183329 4 18342457015466172362", "155225 5 18339079264001328281", "15604295 49 18195806496145172024", "15961568 22 18335700520645478077", "16994733 274 17968659445345028504", "17780758 139 11386363730199299215", "18608769 82 18409735097489562899", "20281389 69 18335421279277893378", "21033648 29 18272358815425699418", "21150785 3 12895074051054906986", "21279426 13 18272661108531204758", "21298829 104 18337111147252050693", "21424621 283 18187366545514291482", "21859007 373 18201141218634298576", "23559900 14 18201146728877041593", "2838139 119 18411696620925431324", "393628 194 18335704927493381789", "397830 11 8069736357092621470", "4073 2 18259989279385554530", "439807 62 10592041366921936397", "445580 37 18411989087251161604", "44802255 64 17988647449271007470", "5104073 3 17894632509373961803", "5718773 13 9943803383182073036", "59567204 34 18410293627125324025", "6327066 14 18337105679636636069", "6328613 192 18261114093145315932", "636775 72 18409164446064213112", "636775 8 8286212686695231600", "9981440 41 18333734611504544987", "999808 66 11311768523385460933" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48292, 10, -2 }, { 2215, 10, -2 }, { 287, 10, -2 }, { 96, 10, -2 }, { 2398, 10, -2 }, { 63, 10, -2 }, { -5, 10, -2 }, { 1769, 10, -2 }, { -514, 10, -2 }, { -297, 10, -2 }, { -25, 10, -2 }, { 2, 10, -1 }, { 4, 10, -2 }, { 8, 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 { 1027365, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2675, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 86, 81, 96, 88, 163, 129, 175, 134, 85, 17, 151, 94, 145, 184, 79, 113, 135, 54, 30, 155, 32, 157, 37, 167, 57, 176, 124, 130, 189, 188, 137, 75, 131, 101, 74, 28, 118, 59, 41, 132, 181, 77, 178, 194, 168, 125, 148, 60, 115, 162, 103, 136, 180, 127, 193, 51, 92, 64, 4, 114, 69, 3, 106, 22, 52, 138, 50, 56, 173, 44, 149, 68, 150, 6, 7, 144, 164, 55, 73, 49, 185, 120, 83, 174, 13, 102, 119, 58, 146, 183, 122, 89, 36, 26, 140, 128, 87, 70, 65, 19, 121, 45, 147, 82, 161, 100, 72, 117, 105, 78, 123, 25, 166, 160, 39, 24, 20, 110, 192, 104, 40, 46, 187, 42, 179, 172, 23, 126, 133, 16, 53, 2, 29, 35, 38, 34, 31, 99, 111, 63, 9, 67, 8, 152, 170, 190, 153, 84, 62, 158, 43, 71, 10, 97, 169, 14, 143, 109, 156, 18, 11, 76, 182, 165, 93, 80, 12, 48, 139, 33, 66, 61, 15, 108, 98, 171, 5, 21, 27, 112, 142, 154, 141, 47, 191, 91, 90, 107, 177, 159, 95, 186, 116 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.29", "10 0.28", "11 0.08", "12 0.08", "13 -0.15", "14 0.54", "15 -0.15", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.12", "22 -0.15", "23 -0.15", "24 0.57", "25 0.35", "3 -0.36", "31 0.37", "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 -0.57", "40 0.37", "5 -0.57", "6 -0.73", "7 -0.55", "8 0.28", "9 0.3" } }, { 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 { 78, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 11 12 13 15 17 18 rings", "6 16 19 20 21 22 23 rings", "6 2 3 8 10 11 12 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }