PC-Compounds ::= { { id { id cid 3233811 }, 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 }, element { o, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 18, 21, 6, 13, 14, 6, 8, 7, 8, 6, 7, 10, 11, 9, 15, 17, 12, 22, 16, 23, 16, 30, 24, 25, 26, 27, 28, 29, 18, 31, 32, 19, 33, 20, 20, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, double, single, single, double, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { 47076, 10, -4 }, { -20964, 10, -4 }, { -2493, 10, -4 }, { -5615, 10, -4 }, { -24704, 10, -4 }, { -15865, 10, -4 }, { -18929, 10, -4 }, { 1879, 10, -4 }, { 16125, 10, -4 }, { -38639, 10, -4 }, { -27457, 10, -4 }, { -46926, 10, -4 }, { -24376, 10, -4 }, { -22653, 10, -4 }, { 24837, 10, -4 }, { -41325, 10, -4 }, { 21356, 10, -4 }, { 38641, 10, -4 }, { 3516, 10, -3 }, { 43802, 10, -4 }, { 6107, 10, -3 }, { -43307, 10, -4 }, { -23325, 10, -4 }, { -15303, 10, -4 }, { -29615, 10, -4 }, { -30926, 10, -4 }, { -30466, 10, -4 }, { -13322, 10, -4 }, { -2545, 10, -3 }, { -57693, 10, -4 }, { 21073, 10, -4 }, { -47722, 10, -4 }, { 14897, 10, -4 }, { 39172, 10, -4 }, { 54405, 10, -4 }, { 64034, 10, -4 }, { 64214, 10, -4 }, { 66278, 10, -4 } }, y { { -12512, 10, -4 }, { -23816, 10, -4 }, { -9245, 10, -4 }, { 14487, 10, -4 }, { -25, 10, -4 }, { -10641, 10, -4 }, { 12737, 10, -4 }, { 3403, 10, -4 }, { 5358, 10, -4 }, { -1735, 10, -4 }, { 23611, 10, -4 }, { 9306, 10, -4 }, { -29231, 10, -4 }, { -31974, 10, -4 }, { -4642, 10, -4 }, { 21992, 10, -4 }, { 17269, 10, -4 }, { -275, 10, -3 }, { 19163, 10, -4 }, { 9153, 10, -4 }, { -9908, 10, -4 }, { -11515, 10, -4 }, { 33645, 10, -4 }, { -32295, 10, -4 }, { -21834, 10, -4 }, { -37967, 10, -4 }, { -27872, 10, -4 }, { -32434, 10, -4 }, { -42262, 10, -4 }, { 8028, 10, -4 }, { -1398, 10, -3 }, { 30666, 10, -4 }, { 25229, 10, -4 }, { 28427, 10, -4 }, { 11281, 10, -4 }, { -1421, 10, -4 }, { -8681, 10, -4 }, { -18718, 10, -4 } }, z { { 651, 10, -3 }, { -2369, 10, -4 }, { -1971, 10, -4 }, { 81, 10, -3 }, { 456, 10, -4 }, { -1265, 10, -4 }, { 1473, 10, -4 }, { -877, 10, -4 }, { -1576, 10, -4 }, { 1163, 10, -4 }, { 3202, 10, -4 }, { 2894, 10, -4 }, { -15334, 10, -4 }, { 9452, 10, -4 }, { 2859, 10, -4 }, { 3914, 10, -4 }, { -6703, 10, -4 }, { 2173, 10, -4 }, { -7387, 10, -4 }, { -295, 10, -3 }, { 5527, 10, -4 }, { 38, 10, -3 }, { 4027, 10, -4 }, { -20643, 10, -4 }, { -21488, 10, -4 }, { -14491, 10, -4 }, { 15933, 10, -4 }, { 15174, 10, -4 }, { 6949, 10, -4 }, { 344, 10, -3 }, { 6987, 10, -4 }, { 5264, 10, -4 }, { -10337, 10, -4 }, { -11398, 10, -4 }, { -3776, 10, -4 }, { 11785, 10, -4 }, { -4894, 10, -4 }, { 9418, 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 "0031581300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 963287, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30619, 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 { "10062212 137 18410288146720401166", "10616163 171 18339929323890927790", "11036077 51 18335422370173862563", "11405975 8 18409729590840069432", "11578080 2 17273128235945097801", "12107183 9 18192148192549782696", "12236239 1 18260550009183358960", "12403814 3 17967531277183471429", "12553582 1 17764590210813176583", "12616971 3 17530962493346649740", "12633257 1 18335981991500657926", "12788726 201 18267016335930062243", "13004483 165 17770487940019506327", "13140716 1 18410576235777643984", "13167823 11 18334576862837521016", "13583140 156 17313383392600252129", "13862211 1 18341330089526499247", "14420673 8 18265054626961143490", "15042514 8 18338239362172080899", "15131766 46 16445057428552896356", "15196674 1 18408887351668723064", "15250474 111 18337101363268863118", "15442244 35 18408040719452357692", "16752209 62 18199740500396243527", "17349148 13 18272930501131870140", "17492 89 18263085586087112970", "1813 80 17096376042806883494", "18186145 218 16805877498388694682", "19141452 34 18409728431177696374", "21065198 57 18413106191022862000", "21267235 1 18335430040847685728", "21478907 32 18124592248461988559", "21524375 3 18340488864072520745", "21781055 127 17629508331203664864", "21859007 373 17824521003467244284", "23402539 116 18272080579070925773", "23503953 91 18410004434445414224", "23558518 356 18042975452670421258", "23559900 14 18272367581976449376", "23569917 315 18341054013297981743", "23598288 3 18341051933837159951", "23622692 118 18270388524917145734", "23728640 28 18413388748247110563", "25147074 1 18261673770444284836", "312423 11 18115313405114713230", "335352 9 18409167671304363356", "352729 6 18342188773246764181", "4073 2 18260551165178395610", "4214541 1 18409730655701983608", "474 4 17459478929977781940", "474229 33 18412548696099522865", "5104073 3 18410292558036761440", "5309563 4 17473834299323313787", "532947 4 17983018842894825575", "5364581 5 18056175090315975344", "53777708 50 18190186861279522980", "5486654 36 18113622309002670402", "559249 180 18337949000470184802", "58051976 100 18408609192580578716", "5924683 9 18129932494116039958", "633830 44 17167864192563422832", "67856867 119 18337105800186377104", "69090 78 18409730642869835721", "7226269 152 17917147191479426992", "9709674 26 18343028786960874150", "9953998 17 18270661110250395138" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41136, 10, -2 }, { 1068, 10, -2 }, { 308, 10, -2 }, { 88, 10, -2 }, { 112, 10, -1 }, { 173, 10, -2 }, { 15, 10, -2 }, { -58, 10, -2 }, { -161, 10, -2 }, { -309, 10, -2 }, { 2, 10, -1 }, { -1, 10, -1 }, { 41, 10, -2 }, { -139, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 90083, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2228, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 7, 3, 8, 2, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.37", "14 0.37", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.84", "20 -0.15", "21 0.28", "22 0.15", "23 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.62", "6 0.41", "7 0.31", "8 0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "6", "1 1 acceptor", "3 2 3 6 cation", "3 3 4 8 cation", "6 3 4 5 6 7 8 rings", "6 5 7 10 11 12 16 rings", "6 9 15 17 18 19 20 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }