PC-Compounds ::= { { id { id cid 46902967 }, 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 }, element { br, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 11, 15, 9, 11, 14, 15, 20, 43, 19, 22, 8, 9, 10, 28, 11, 12, 29, 30, 31, 13, 32, 33, 15, 34, 35, 16, 36, 37, 17, 38, 39, 40, 41, 42, 18, 19, 21, 44, 45, 23, 24, 22, 46, 47, 25, 48, 26, 49, 27, 50, 27, 51 }, order { single, double, double, single, single, single, single, 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, double, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 9, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 12, bottom 11, below 29, parity counterclockwise, 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 }, conformers { { x { { -86389, 10, -4 }, { 6614, 10, -4 }, { -19515, 10, -4 }, { 25824, 10, -4 }, { -2881, 10, -3 }, { 61796, 10, -4 }, { 17057, 10, -4 }, { 5441, 10, -4 }, { 28981, 10, -4 }, { 14757, 10, -4 }, { 12273, 10, -4 }, { -5824, 10, -4 }, { 27028, 10, -4 }, { 35875, 10, -4 }, { -18731, 10, -4 }, { 24632, 10, -4 }, { 42483, 10, -4 }, { 35938, 10, -4 }, { 55288, 10, -4 }, { -4218, 10, -3 }, { 42306, 10, -4 }, { 55118, 10, -4 }, { -51027, 10, -4 }, { -46509, 10, -4 }, { -64204, 10, -4 }, { -59686, 10, -4 }, { -68534, 10, -4 }, { 18763, 10, -4 }, { 1739, 10, -4 }, { 2993, 10, -3 }, { 38365, 10, -4 }, { 6112, 10, -4 }, { 12321, 10, -4 }, { -3003, 10, -4 }, { -805, 10, -3 }, { 29574, 10, -4 }, { 35715, 10, -4 }, { 43169, 10, -4 }, { 31056, 10, -4 }, { 16256, 10, -4 }, { 33529, 10, -4 }, { 22393, 10, -4 }, { -26469, 10, -4 }, { 25919, 10, -4 }, { 60904, 10, -4 }, { 37403, 10, -4 }, { 60519, 10, -4 }, { -47781, 10, -4 }, { -4026, 10, -3 }, { -70972, 10, -4 }, { -62913, 10, -4 } }, y { { 14416, 10, -4 }, { 11636, 10, -4 }, { -357, 10, -3 }, { -1864, 10, -4 }, { -2472, 10, -4 }, { 19208, 10, -4 }, { -19576, 10, -4 }, { -11581, 10, -4 }, { -15458, 10, -4 }, { -34604, 10, -4 }, { 1119, 10, -4 }, { -8749, 10, -4 }, { -4215, 10, -3 }, { 7026, 10, -4 }, { -4644, 10, -4 }, { -57161, 10, -4 }, { 15216, 10, -4 }, { 26009, 10, -4 }, { 12254, 10, -4 }, { 1452, 10, -4 }, { 33406, 10, -4 }, { 29631, 10, -4 }, { 3191, 10, -4 }, { 358, 10, -3 }, { 7057, 10, -4 }, { 7445, 10, -4 }, { 9183, 10, -4 }, { -16119, 10, -4 }, { -16775, 10, -4 }, { -2136, 10, -3 }, { -15742, 10, -4 }, { -37016, 10, -4 }, { -38048, 10, -4 }, { -789, 10, -4 }, { -17739, 10, -4 }, { -38759, 10, -4 }, { -40183, 10, -4 }, { 1116, 10, -4 }, { 13819, 10, -4 }, { -59691, 10, -4 }, { -62363, 10, -4 }, { -6094, 10, -3 }, { -381, 10, -3 }, { 28817, 10, -4 }, { 394, 10, -3 }, { 41868, 10, -4 }, { 35076, 10, -4 }, { 1566, 10, -4 }, { 2439, 10, -4 }, { 8368, 10, -4 }, { 9065, 10, -4 } }, z { { -2839, 10, -4 }, { -11763, 10, -4 }, { -13699, 10, -4 }, { -10491, 10, -4 }, { 7845, 10, -4 }, { 8793, 10, -4 }, { 1791, 10, -4 }, { -4359, 10, -4 }, { -676, 10, -3 }, { 1769, 10, -4 }, { -9165, 10, -4 }, { 5422, 10, -4 }, { 6844, 10, -4 }, { -159, 10, -2 }, { -1506, 10, -4 }, { 7087, 10, -4 }, { -5192, 10, -4 }, { 639, 10, -4 }, { -801, 10, -4 }, { 5364, 10, -4 }, { 10542, 10, -4 }, { 14229, 10, -4 }, { 16007, 10, -4 }, { -7724, 10, -4 }, { 13562, 10, -4 }, { -1017, 10, -3 }, { 473, 10, -4 }, { 12089, 10, -4 }, { -13299, 10, -4 }, { -15938, 10, -4 }, { -1141, 10, -4 }, { 8069, 10, -4 }, { -8362, 10, -4 }, { 12427, 10, -4 }, { 11296, 10, -4 }, { 16954, 10, -4 }, { 468, 10, -4 }, { -2156, 10, -3 }, { -23039, 10, -4 }, { 13665, 10, -4 }, { 1077, 10, -3 }, { -294, 10, -3 }, { 1766, 10, -3 }, { -2466, 10, -4 }, { -4949, 10, -4 }, { 15216, 10, -4 }, { 21903, 10, -4 }, { 26253, 10, -4 }, { -16468, 10, -4 }, { 21966, 10, -4 }, { -20424, 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 "02CBAEB700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 635909, 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 { 45672, 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 { "10 15 17530969128470307445", "10411042 1 17759803646267419850", "11297750 10 17607237659006433638", "11505856 67 17471870563286951156", "11607047 191 18270950359017794816", "12730499 353 18334588927285033119", "13533116 47 18262524672132500743", "13540713 4 17606105196204401149", "13692114 37 18117565247699555291", "13955234 65 18336548209655906810", "14461889 52 17968670414411518883", "14565420 104 18411416237028695578", "14739800 52 18273213075636046217", "15142526 21 18198903802280718488", "15183329 4 15698006249442356457", "15420108 30 18263635320526566658", "16096371 109 18410009918913008090", "17913733 40 18335136505423602695", "18335252 114 17917716794764541756", "19319366 153 18343298171578272398", "1979834 28 18113343006835916572", "20511986 3 17846773035970114733", "20715895 44 18201440341526353936", "20771845 65 18051971424944480386", "21033648 144 18411415116727871565", "21033648 29 18265332992433980356", "21049683 118 18127390445430061106", "21049683 271 18043541508481868486", "21150785 3 16845573136980561013", "21304303 282 17982438593267037446", "21344244 78 18125709098592975938", "21403212 168 18341325657120107096", "21703447 108 18043243535912696875", "22182313 1 17604139320853604175", "23081809 10 11747235567244366243", "23559900 14 17531823333526223155", "23845131 108 18336266842132603810", "244849 19 17533198792033131631", "249999 5 18335421227665134322", "2838139 119 17846219985515565825", "3472631 163 17846502572925378836", "376196 1 17915459604924564414", "4093350 32 18261669290439902587", "4149490 64 18261112955237920291", "5104073 3 18334581265211174707", "5372103 7 14260488323828414752", "5385378 56 18408321068846716016", "543368 44 17988927795309310049", "563151 74 18409735062649652907", "57091435 61 18272372000843948848", "6695519 79 18124622965772840963", "6697151 62 17684904939857820063", "9981440 41 18263364861560624682" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53491, 10, -2 }, { 1921, 10, -2 }, { 486, 10, -2 }, { 135, 10, -2 }, { 3688, 10, -2 }, { 767, 10, -2 }, { 5, 10, -2 }, { -1709, 10, -2 }, { 289, 10, -2 }, { -1211, 10, -2 }, { 222, 10, -2 }, { 6, 10, -2 }, { -43, 10, -2 }, { 94, 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 { 1114112, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3087, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 8, 86, 13, 61, 83, 16, 75, 34, 7, 62, 68, 56, 38, 4, 23, 69, 48, 52, 40, 32, 18, 72, 47, 57, 17, 71, 79, 30, 2, 76, 19, 73, 88, 5, 26, 82, 64, 85, 28, 33, 3, 37, 74, 55, 10, 51, 29, 15, 20, 42, 35, 6, 25, 54, 81, 87, 27, 80, 67, 46, 45, 77, 12, 63, 24, 49, 44, 66, 11, 70, 58, 53, 9, 31, 60, 65, 78, 50, 21, 39, 14, 41, 84, 59, 22, 43 } } } } }, 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 -0.11", "11 0.57", "12 0.06", "14 0.44", "15 0.57", "17 -0.14", "18 -0.15", "19 0.16", "2 -0.57", "20 0.12", "21 -0.15", "22 0.16", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.11", "3 -0.57", "4 -0.66", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "6 -0.62", "8 0.06", "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 { 88, 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 1 hydrophobe", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "5 4 7 8 9 11 rings", "6 20 23 24 25 26 27 rings", "6 6 17 18 19 21 22 rings" } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }