PC-Compounds ::= { { id { id cid 3658 }, 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 }, element { cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 25, 25, 25, 26, 26 }, aid2 { 23, 14, 25, 26, 53, 6, 7, 10, 8, 9, 11, 8, 27, 28, 9, 29, 30, 31, 32, 33, 34, 12, 13, 35, 14, 36, 37, 15, 16, 17, 18, 38, 39, 19, 40, 20, 41, 21, 42, 22, 43, 23, 44, 23, 45, 24, 46, 24, 47, 48, 26, 49, 50, 51, 52 }, 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, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 4, top 12, bottom 13, below 35, 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 }, conformers { { x { { -41323, 10, -4 }, { 59852, 10, -4 }, { 87307, 10, -4 }, { -4131, 10, -4 }, { 24541, 10, -4 }, { 4281, 10, -4 }, { 1977, 10, -4 }, { 18431, 10, -4 }, { 16122, 10, -4 }, { -17616, 10, -4 }, { 38019, 10, -4 }, { -23618, 10, -4 }, { -26857, 10, -4 }, { 46833, 10, -4 }, { -21635, 10, -4 }, { -30873, 10, -4 }, { -37111, 10, -4 }, { -24713, 10, -4 }, { -27146, 10, -4 }, { -36384, 10, -4 }, { -45585, 10, -4 }, { -33188, 10, -4 }, { -3452, 10, -3 }, { -43624, 10, -4 }, { 68612, 10, -4 }, { 82352, 10, -4 }, { 604, 10, -4 }, { 4861, 10, -4 }, { -3555, 10, -4 }, { 2506, 10, -4 }, { 23913, 10, -4 }, { 18141, 10, -4 }, { 15604, 10, -4 }, { 20464, 10, -4 }, { -16869, 10, -4 }, { 37916, 10, -4 }, { 42567, 10, -4 }, { 43247, 10, -4 }, { 47414, 10, -4 }, { -16044, 10, -4 }, { -32369, 10, -4 }, { -38726, 10, -4 }, { -16879, 10, -4 }, { -2564, 10, -3 }, { -42063, 10, -4 }, { -53717, 10, -4 }, { -31707, 10, -4 }, { -50234, 10, -4 }, { 69227, 10, -4 }, { 64788, 10, -4 }, { 81819, 10, -4 }, { 89382, 10, -4 }, { 87975, 10, -4 } }, y { { -50114, 10, -4 }, { -398, 10, -4 }, { 3909, 10, -4 }, { 5092, 10, -4 }, { 7718, 10, -4 }, { -6404, 10, -4 }, { 17567, 10, -4 }, { -4763, 10, -4 }, { 19214, 10, -4 }, { 3524, 10, -4 }, { 9287, 10, -4 }, { -10075, 10, -4 }, { 14909, 10, -4 }, { -2421, 10, -4 }, { -20519, 10, -4 }, { -1156, 10, -3 }, { 18535, 10, -4 }, { 21267, 10, -4 }, { -32984, 10, -4 }, { -24025, 10, -4 }, { 28971, 10, -4 }, { 31703, 10, -4 }, { -34738, 10, -4 }, { 35554, 10, -4 }, { -11044, 10, -4 }, { -8204, 10, -4 }, { -15674, 10, -4 }, { -7754, 10, -4 }, { 26544, 10, -4 }, { 17645, 10, -4 }, { -13555, 10, -4 }, { -5115, 10, -4 }, { 20505, 10, -4 }, { 2838, 10, -3 }, { 4095, 10, -4 }, { 10217, 10, -4 }, { 18531, 10, -4 }, { -11901, 10, -4 }, { -3194, 10, -4 }, { -19275, 10, -4 }, { -3595, 10, -4 }, { 13458, 10, -4 }, { 18349, 10, -4 }, { -41233, 10, -4 }, { -25263, 10, -4 }, { 31964, 10, -4 }, { 36787, 10, -4 }, { 43667, 10, -4 }, { -1178, 10, -3 }, { -20477, 10, -4 }, { -6836, 10, -4 }, { -1628, 10, -3 }, { 2652, 10, -4 } }, z { { 6383, 10, -4 }, { 3096, 10, -4 }, { -161, 10, -4 }, { -999, 10, -4 }, { -3627, 10, -4 }, { -4547, 10, -4 }, { -5752, 10, -4 }, { 1106, 10, -4 }, { -88, 10, -4 }, { -6411, 10, -4 }, { 1805, 10, -4 }, { -3164, 10, -4 }, { -2349, 10, -4 }, { -2243, 10, -4 }, { -11965, 10, -4 }, { 8482, 10, -4 }, { -10846, 10, -4 }, { 971, 10, -3 }, { -8993, 10, -4 }, { 11455, 10, -4 }, { -7123, 10, -4 }, { 13433, 10, -4 }, { 2718, 10, -4 }, { 5016, 10, -4 }, { -346, 10, -4 }, { 5411, 10, -4 }, { -4, 10, -3 }, { -15432, 10, -4 }, { -2871, 10, -4 }, { -16734, 10, -4 }, { -24, 10, -2 }, { 12081, 10, -4 }, { 10809, 10, -4 }, { -4264, 10, -4 }, { -17397, 10, -4 }, { 12749, 10, -4 }, { -1984, 10, -4 }, { 1851, 10, -4 }, { -13168, 10, -4 }, { -21188, 10, -4 }, { 1567, 10, -3 }, { -20307, 10, -4 }, { 16637, 10, -4 }, { -1591, 10, -3 }, { 20641, 10, -4 }, { -13672, 10, -4 }, { 22916, 10, -4 }, { 7924, 10, -4 }, { -11267, 10, -4 }, { 3705, 10, -4 }, { 16253, 10, -4 }, { 3172, 10, -4 }, { -9781, 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 "00000E4A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 753208, 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 { 40602, 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 18337390564860207748", "10319926 262 18271231786475337896", "10411042 1 18122343747098900919", "11135609 187 18194956341153011573", "11315181 36 17917704682825040888", "11545043 162 18272927246216261256", "11809386 21 18334853948358187866", "12616971 3 17095534972288336316", "12643181 29 18267870489377714774", "12760667 363 18339639066001710335", "12788726 201 18191870243456437067", "13004483 165 18196373852296273347", "13540713 5 18115604775591150964", "13911852 28 17978791543309863511", "14347332 77 18265621059699758870", "14844126 61 18412826919148219915", "14866123 147 18409732876611740467", "15021287 119 17240491295180966692", "15042514 8 18338239396726913451", "15131766 46 15288213940220807837", "15439362 3 17910113503884844997", "15927050 60 18267019458439988015", "17093844 174 18412820275318888776", "17492 89 18192992844838900300", "17780758 139 18131356327662249474", "17844677 252 18340490066805989780", "17980427 26 17691678988410339733", "21130935 74 18409724064077334106", "21236236 1 18408885144424538218", "21756936 100 18200875063610876729", "22182313 1 17702967867028050766", "23081809 10 17821731646495213732", "23522609 53 17969246498681282756", "23559900 14 18267572684133640409", "23598288 3 18341050817319216837", "283562 15 18190176974259558971", "3091708 16 8911488426281578405", "4073 2 18412826855419958062", "4409770 3 18409447003957426295", "44802255 64 17604701167348369079", "484985 159 18333723637546312599", "4938544 92 18412545392795132900", "5104073 3 18411411826862459920", "5486654 36 18333735740531725840", "559249 180 18335699408158790020", "58260988 114 17168442531426500865", "59755656 520 18337946784578400773", "6691757 9 18341614768000427081", "70251023 43 18047753986065450699", "7226269 152 17988077764914535960", "77188 2 17905610257262262197", "7970288 3 18048035465143034426", "9981440 41 17775002328535574237" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51524, 10, -2 }, { 1631, 10, -2 }, { 52, 10, -1 }, { 105, 10, -2 }, { 5507, 10, -2 }, { 384, 10, -2 }, { -5, 10, -2 }, { 263, 10, -2 }, { -239, 10, -2 }, { -1317, 10, -2 }, { -98, 10, -2 }, { -109, 10, -2 }, { -3, 10, -2 }, { 15, 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 { 1072364, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2937, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 55, 40, 56, 28, 53, 51, 50, 8, 30, 42, 45, 32, 43, 14, 37, 27, 4, 39, 31, 35, 34, 49, 25, 29, 47, 44, 38, 33, 15, 41, 17, 12, 20, 48, 26, 23, 10, 24, 46, 21, 22, 9, 36, 2, 52, 54, 7, 11, 18, 13, 5, 3, 19, 6, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.18", "10 0.56", "11 0.27", "12 -0.14", "13 -0.14", "14 0.28", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.56", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.18", "24 -0.15", "25 0.28", "26 0.28", "3 -0.68", "4 -0.81", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.81", "53 0.4", "6 0.27", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 92, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 cation", "1 5 cation", "6 12 15 16 19 20 23 rings", "6 13 17 18 21 22 24 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 26, 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 1 } } }