PC-Compounds ::= { { id { id cid 49795273 }, 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 }, element { f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20 }, aid2 { 21, 5, 34, 6, 7, 23, 6, 11, 6, 9, 22, 8, 11, 10, 12, 13, 14, 15, 16, 24, 17, 25, 19, 26, 20, 27, 18, 28, 29, 30, 31, 18, 32, 33, 21, 35, 21, 36 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 9, below 22, 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 }, conformers { { x { { -54655, 10, -4 }, { -2176, 10, -3 }, { 7196, 10, -4 }, { 21, 10, -4 }, { -15824, 10, -4 }, { -3076, 10, -4 }, { 17498, 10, -4 }, { 30133, 10, -4 }, { -26331, 10, -4 }, { 30763, 10, -4 }, { 12834, 10, -4 }, { 41821, 10, -4 }, { -2599, 10, -3 }, { -3624, 10, -3 }, { 43082, 10, -4 }, { 18451, 10, -4 }, { 54142, 10, -4 }, { 54772, 10, -4 }, { -35559, 10, -4 }, { -45809, 10, -4 }, { -45469, 10, -4 }, { -13954, 10, -4 }, { 7171, 10, -4 }, { 18004, 10, -4 }, { 4154, 10, -3 }, { -18319, 10, -4 }, { -36654, 10, -4 }, { 43755, 10, -4 }, { 2096, 10, -3 }, { 12038, 10, -4 }, { 12815, 10, -4 }, { 63243, 10, -4 }, { 64364, 10, -4 }, { -15243, 10, -4 }, { -35295, 10, -4 }, { -53509, 10, -4 } }, y { { -23156, 10, -4 }, { 28265, 10, -4 }, { 6335, 10, -4 }, { 20105, 10, -4 }, { 15104, 10, -4 }, { 14095, 10, -4 }, { 7471, 10, -4 }, { 627, 10, -4 }, { 4754, 10, -4 }, { -13296, 10, -4 }, { 16018, 10, -4 }, { 818, 10, -3 }, { -8079, 10, -4 }, { 8158, 10, -4 }, { -19666, 10, -4 }, { -21725, 10, -4 }, { 1809, 10, -4 }, { -12114, 10, -4 }, { -17509, 10, -4 }, { -1271, 10, -4 }, { -14104, 10, -4 }, { 13665, 10, -4 }, { 842, 10, -4 }, { 19459, 10, -4 }, { 19046, 10, -4 }, { -10856, 10, -4 }, { 18038, 10, -4 }, { -30504, 10, -4 }, { -32211, 10, -4 }, { -1852, 10, -3 }, { -21436, 10, -4 }, { 7688, 10, -4 }, { -17074, 10, -4 }, { 34587, 10, -4 }, { -27502, 10, -4 }, { 1363, 10, -4 } }, z { { 632, 10, -3 }, { -8075, 10, -4 }, { -6178, 10, -4 }, { 9699, 10, -4 }, { -8918, 10, -4 }, { -1574, 10, -4 }, { 2727, 10, -4 }, { 1188, 10, -4 }, { -4796, 10, -4 }, { 644, 10, -4 }, { 12435, 10, -4 }, { 242, 10, -4 }, { -1025, 10, -3 }, { 4413, 10, -4 }, { -843, 10, -4 }, { 1626, 10, -4 }, { -1245, 10, -4 }, { -1788, 10, -4 }, { -6498, 10, -4 }, { 8164, 10, -4 }, { 2708, 10, -4 }, { -19646, 10, -4 }, { -14674, 10, -4 }, { 21281, 10, -4 }, { 618, 10, -4 }, { -1743, 10, -3 }, { 8912, 10, -4 }, { -1305, 10, -4 }, { 3599, 10, -4 }, { 9903, 10, -4 }, { -7751, 10, -4 }, { -1987, 10, -4 }, { -2953, 10, -4 }, { -11569, 10, -4 }, { -1074, 10, -3 }, { 15356, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D0C900000013" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 479047, 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 { 35522, 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 { "10616163 171 18339921498391780318", "108634 29 18261685826296919026", "11045515 52 18260549970629601468", "11089746 13 9079112229341749000", "11552529 35 16916490579671751935", "11796584 16 18263076630742170842", "12077114 3 8718532935393558260", "12553582 1 18341036493313218327", "12596602 18 16988845029032790659", "12633257 1 17060062609467300311", "13103583 49 17774737423674554011", "13167823 11 18335700490827931326", "13402501 40 18335986445213679355", "13533116 47 18055349395817211435", "13544653 18 18335425668259839388", "14251732 17 9295291642510517722", "14251764 38 9655277255366094003", "14617045 38 18411142411388966279", "14787075 74 18410292540819909722", "15196674 1 18411136918051922158", "15209289 33 18411136965423143635", "15352361 1 18408886269553287811", "15375462 189 18272646852975216212", "15527383 91 18131071549787064209", "15537594 2 18272652393446475574", "17349148 13 17530688676075140328", "17492 89 18266176124405240222", "17780758 139 17846498093226672131", "1813 80 17749388195696438477", "18785283 64 18197203970548522168", "200 152 18412545375773467456", "20261772 1 18059851792120626894", "20281475 54 18412824702707607669", "21033648 29 13901635086662364067", "21054139 6 17967532346920478522", "21267235 1 18412552015328969150", "21403212 168 18128827352909479657", "21673915 165 18410856564024784978", "221490 88 18411696569955620384", "22393880 68 18043246834864311334", "22950370 63 18413393141718683160", "23402539 116 16733264543689200564", "235170 7 16805594850548789614", "23559900 14 18337660971183924581", "2838139 119 9151174225030507290", "2871803 45 18333722516148073230", "3268164 11 16443343126779661092", "329604 57 18334577953812208486", "3737641 26 18270689657906792638", "4214541 1 18338796706602473596", "4325135 7 18333736827664756692", "5104073 3 18270673165727501832", "5486654 36 18413114961403804257", "59755656 520 18193832636238655933", "7970288 3 18190744331103172683", "83771 10 18412824689754075481" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40907, 10, -2 }, { 121, 10, -1 }, { 256, 10, -2 }, { 95, 10, -2 }, { 188, 10, -2 }, { 11, 10, -2 }, { -3, 10, -2 }, { 679, 10, -2 }, { -78, 10, -2 }, { -108, 10, -2 }, { -3, 10, -2 }, { -54, 10, -2 }, { -21, 10, -2 }, { 54, 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 { 897859, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2234, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 19, 55, 58, 51, 26, 40, 41, 42, 69, 43, 70, 27, 46, 66, 15, 47, 48, 39, 17, 31, 37, 30, 67, 34, 56, 68, 28, 45, 63, 13, 44, 25, 16, 64, 49, 62, 36, 60, 52, 57, 24, 2, 59, 32, 65, 54, 29, 1, 35, 5, 33, 53, 38, 23, 6, 20, 10, 50, 4, 21, 7, 9, 22, 14, 8, 12, 3, 18, 61, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.19", "10 -0.14", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "21 0.19", "23 0.27", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 0.03", "32 0.15", "33 0.15", "34 0.4", "35 0.15", "36 0.15", "4 -0.57", "5 0.6", "6 0.01", "7 -0.2", "8 0.05", "9 -0.14" } }, { 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 { 3, 10, 0 } }, { 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 { "7", "1 2 acceptor", "1 2 donor", "1 3 donor", "3 3 4 6 cation", "5 3 4 6 7 11 rings", "6 8 10 12 15 17 18 rings", "6 9 13 14 19 20 21 rings" } } }, count { heavy-atom 21, 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 2 } } }