PC-Compounds ::= { { id { id cid 70205690 }, 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 { cl, f, 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, 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, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35 }, aid2 { 34, 36, 19, 21, 20, 22, 20, 24, 30, 11, 14, 17, 27, 29, 28, 31, 59, 28, 29, 12, 16, 37, 13, 38, 39, 15, 40, 41, 15, 42, 43, 44, 45, 18, 46, 47, 20, 48, 49, 19, 50, 51, 52, 53, 23, 24, 55, 56, 57, 25, 54, 26, 27, 28, 27, 58, 60, 61, 62, 63, 32, 33, 34, 64, 35, 65, 36, 36, 66 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, 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, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 11, above 7, top 12, bottom 16, below 37, 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 }, conformers { { x { { 84245, 10, -4 }, { 85447, 10, -4 }, { -9846, 10, -4 }, { -65919, 10, -4 }, { -57259, 10, -4 }, { -14677, 10, -4 }, { -56438, 10, -4 }, { 2961, 10, -3 }, { 38198, 10, -4 }, { 44868, 10, -4 }, { -48129, 10, -4 }, { -48492, 10, -4 }, { -62732, 10, -4 }, { -7036, 10, -3 }, { -71224, 10, -4 }, { -33459, 10, -4 }, { -56356, 10, -4 }, { -2858, 10, -3 }, { -13928, 10, -4 }, { -59698, 10, -4 }, { -101, 10, -4 }, { -69773, 10, -4 }, { 12376, 10, -4 }, { -2538, 10, -4 }, { 22418, 10, -4 }, { 7501, 10, -4 }, { 20077, 10, -4 }, { 351, 10, -2 }, { 41486, 10, -4 }, { -24506, 10, -4 }, { 50195, 10, -4 }, { 60116, 10, -4 }, { 52193, 10, -4 }, { 72036, 10, -4 }, { 64115, 10, -4 }, { 74036, 10, -4 }, { -52104, 10, -4 }, { -43738, 10, -4 }, { -42819, 10, -4 }, { -62706, 10, -4 }, { -67065, 10, -4 }, { -75029, 10, -4 }, { -7633, 10, -3 }, { -67843, 10, -4 }, { -81655, 10, -4 }, { -27137, 10, -4 }, { -32333, 10, -4 }, { -46645, 10, -4 }, { -63492, 10, -4 }, { -34141, 10, -4 }, { -29658, 10, -4 }, { -7729, 10, -4 }, { -12649, 10, -4 }, { 14159, 10, -4 }, { -74588, 10, -4 }, { -60954, 10, -4 }, { -76923, 10, -4 }, { 5414, 10, -4 }, { 30858, 10, -4 }, { 49123, 10, -4 }, { -21319, 10, -4 }, { -26352, 10, -4 }, { -33819, 10, -4 }, { 58601, 10, -4 }, { 44551, 10, -4 }, { 65677, 10, -4 } }, y { { 6881, 10, -4 }, { 31137, 10, -4 }, { -824, 10, -4 }, { -18633, 10, -4 }, { -12767, 10, -4 }, { -28169, 10, -4 }, { 13603, 10, -4 }, { -37561, 10, -4 }, { 2776, 10, -4 }, { -19705, 10, -4 }, { 25071, 10, -4 }, { 36259, 10, -4 }, { 40652, 10, -4 }, { 17752, 10, -4 }, { 2861, 10, -3 }, { 21196, 10, -4 }, { 2617, 10, -4 }, { 11587, 10, -4 }, { 8026, 10, -4 }, { -10248, 10, -4 }, { -9937, 10, -4 }, { -31375, 10, -4 }, { -549, 10, -3 }, { -23588, 10, -4 }, { -14778, 10, -4 }, { -32761, 10, -4 }, { -2859, 10, -3 }, { -10996, 10, -4 }, { -32631, 10, -4 }, { -3052, 10, -3 }, { 9944, 10, -4 }, { 54, 10, -2 }, { 21612, 10, -4 }, { 12524, 10, -4 }, { 28735, 10, -4 }, { 24192, 10, -4 }, { 29173, 10, -4 }, { 32976, 10, -4 }, { 44958, 10, -4 }, { 47945, 10, -4 }, { 45637, 10, -4 }, { 21415, 10, -4 }, { 9227, 10, -4 }, { 24576, 10, -4 }, { 31704, 10, -4 }, { 30163, 10, -4 }, { 16561, 10, -4 }, { 808, 10, -4 }, { 4485, 10, -4 }, { 2192, 10, -4 }, { 1595, 10, -3 }, { 17054, 10, -4 }, { 3381, 10, -4 }, { 5215, 10, -4 }, { -37046, 10, -4 }, { -36888, 10, -4 }, { -30084, 10, -4 }, { -43415, 10, -4 }, { 8061, 10, -4 }, { -39908, 10, -4 }, { -38655, 10, -4 }, { -21465, 10, -4 }, { -33454, 10, -4 }, { -3607, 10, -4 }, { 25264, 10, -4 }, { 37817, 10, -4 } }, z { { -16317, 10, -4 }, { 668, 10, -4 }, { -1046, 10, -3 }, { 13244, 10, -4 }, { -731, 10, -3 }, { -12484, 10, -4 }, { 1837, 10, -4 }, { 228, 10, -3 }, { 5761, 10, -4 }, { 7669, 10, -4 }, { 6175, 10, -4 }, { -4433, 10, -4 }, { -7581, 10, -4 }, { -64, 10, -3 }, { -11342, 10, -4 }, { 8531, 10, -4 }, { 11542, 10, -4 }, { -2195, 10, -4 }, { -12, 10, -3 }, { 4413, 10, -4 }, { -7309, 10, -4 }, { 7982, 10, -4 }, { -3049, 10, -4 }, { -8327, 10, -4 }, { 193, 10, -4 }, { -5085, 10, -4 }, { -795, 10, -4 }, { 4511, 10, -4 }, { 6344, 10, -4 }, { -2419, 10, -4 }, { 4431, 10, -4 }, { -4257, 10, -4 }, { 11807, 10, -4 }, { -557, 10, -3 }, { 10497, 10, -4 }, { 1808, 10, -4 }, { 15566, 10, -4 }, { -13754, 10, -4 }, { -9, 10, -2 }, { -15756, 10, -4 }, { 1177, 10, -4 }, { 8603, 10, -4 }, { -4099, 10, -4 }, { -20971, 10, -4 }, { -12653, 10, -4 }, { 8738, 10, -4 }, { 18408, 10, -4 }, { 16227, 10, -4 }, { 19665, 10, -4 }, { -2498, 10, -4 }, { -12194, 10, -4 }, { -566, 10, -4 }, { 9746, 10, -4 }, { -2485, 10, -4 }, { 15993, 10, -4 }, { 4583, 10, -4 }, { -199, 10, -4 }, { -5951, 10, -4 }, { 10399, 10, -4 }, { 8805, 10, -4 }, { 4174, 10, -4 }, { 344, 10, -3 }, { -7341, 10, -4 }, { -10162, 10, -4 }, { 18622, 10, -4 }, { 16244, 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 "042F40FA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1143515, 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 { 55998, 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 { "10050765 1 18411417293786667086", "10673678 19 18341897368564095370", "10835480 77 18336824179080564629", "10904742 90 18411418410957607716", "10939801 23 18412263960874084011", "11136131 41 18334009458687594402", "1200032 147 18260828181889213304", "12098696 120 18412825768819716448", "13540713 5 18267844173886686862", "14294032 229 18341607170097447678", "14394314 77 18341899589131480625", "15183329 4 14477241544069232516", "15347591 1 18337107861306416715", "16126227 98 18269274724386856288", "17852330 162 18336530674454307869", "18603816 31 12974160861341885099", "19053607 189 18340473487625774520", "21133410 52 17767682025327526127", "21353434 59 18186799209951602556", "397830 11 18335703802221479243", "4073 2 18334014948335208659", "4403749 210 18409163321124848125", "45377200 153 16056300839742763653", "4625314 4 18264489490351994486", "5364581 5 18409166585231707105", "550186 72 18411698786233306237" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69206, 10, -2 }, { 2573, 10, -2 }, { 555, 10, -2 }, { 113, 10, -2 }, { 913, 10, -2 }, { 71, 10, -2 }, { 6, 10, -2 }, { -2243, 10, -2 }, { -12, 10, -2 }, { -292, 10, -2 }, { 6, 10, -2 }, { 14, 10, -2 }, { -14, 10, -2 }, { 199, 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 { 1464411, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3886, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 67, 105, 81, 90, 61, 38, 44, 51, 35, 108, 57, 65, 110, 41, 100, 107, 74, 68, 55, 72, 89, 23, 49, 86, 34, 16, 66, 43, 70, 4, 9, 60, 32, 46, 91, 83, 29, 98, 26, 102, 18, 104, 113, 69, 88, 92, 99, 42, 13, 36, 112, 20, 79, 73, 37, 45, 93, 22, 85, 82, 63, 15, 11, 58, 106, 30, 39, 59, 94, 96, 28, 84, 80, 33, 10, 77, 48, 64, 47, 31, 27, 21, 87, 54, 103, 53, 25, 50, 12, 7, 71, 17, 62, 75, 8, 5, 97, 109, 14, 19, 114, 78, 3, 101, 76, 52, 56, 6, 111, 24, 2, 115, 95, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.18", "10 -0.62", "11 0.27", "14 0.27", "17 0.33", "19 0.28", "2 -0.19", "20 0.66", "21 0.08", "22 0.28", "23 -0.15", "24 0.08", "26 -0.15", "27 0.31", "28 0.41", "29 0.47", "3 -0.36", "30 0.28", "31 0.1", "32 -0.15", "33 -0.15", "34 0.18", "35 -0.15", "36 0.19", "4 -0.43", "5 -0.57", "54 0.15", "58 0.15", "59 0.4", "6 -0.36", "60 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.81", "8 -0.62", "9 -0.6" } }, { 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 { 122, 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 { "11", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 9 donor", "3 8 10 29 cation", "3 9 10 28 cation", "6 21 23 24 25 26 27 rings", "6 31 32 33 34 35 36 rings", "6 7 11 12 13 14 15 rings", "6 8 10 25 27 28 29 rings" } } }, count { heavy-atom 36, 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 3 } } }