PC-Compounds ::= { { id { id cid 10180 }, 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 }, element { s, o, n, n, 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, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 11, 17, 13, 5, 9, 10, 6, 7, 29, 6, 25, 26, 27, 28, 8, 14, 11, 13, 18, 30, 31, 19, 32, 33, 12, 16, 20, 15, 16, 34, 17, 21, 35, 22, 36, 37, 38, 39, 40, 41, 42, 43, 44, 23, 45, 24, 46, 24, 47, 48 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -37308, 10, -4 }, { -4834, 10, -4 }, { 50249, 10, -4 }, { 13756, 10, -4 }, { 36127, 10, -4 }, { 27549, 10, -4 }, { 3356, 10, -4 }, { -10269, 10, -4 }, { 58525, 10, -4 }, { 54217, 10, -4 }, { -19876, 10, -4 }, { -15663, 10, -4 }, { -13815, 10, -4 }, { 7385, 10, -4 }, { -27849, 10, -4 }, { -2132, 10, -4 }, { -38734, 10, -4 }, { 54581, 10, -4 }, { 68752, 10, -4 }, { -25295, 10, -4 }, { -30077, 10, -4 }, { -51736, 10, -4 }, { -43032, 10, -4 }, { -53876, 10, -4 }, { 3404, 10, -3 }, { 32905, 10, -4 }, { 29674, 10, -4 }, { 29647, 10, -4 }, { 11216, 10, -4 }, { 69027, 10, -4 }, { 57973, 10, -4 }, { 48732, 10, -4 }, { 52519, 10, -4 }, { 17736, 10, -4 }, { 1159, 10, -4 }, { 45276, 10, -4 }, { 53628, 10, -4 }, { 62339, 10, -4 }, { 75696, 10, -4 }, { 71073, 10, -4 }, { 70811, 10, -4 }, { -32188, 10, -4 }, { -3093, 10, -3 }, { -20155, 10, -4 }, { -21801, 10, -4 }, { -60424, 10, -4 }, { -4463, 10, -3 }, { -63992, 10, -4 } }, y { { 13834, 10, -4 }, { -16051, 10, -4 }, { -5506, 10, -4 }, { 125, 10, -4 }, { -8883, 10, -4 }, { 3646, 10, -4 }, { 973, 10, -3 }, { 6453, 10, -4 }, { -17559, 10, -4 }, { 4039, 10, -4 }, { 16591, 10, -4 }, { 29913, 10, -4 }, { -785, 10, -3 }, { 22988, 10, -4 }, { -12578, 10, -4 }, { 33093, 10, -4 }, { -3822, 10, -4 }, { -27618, 10, -4 }, { 8156, 10, -4 }, { 41397, 10, -4 }, { -2646, 10, -3 }, { -9136, 10, -4 }, { -31586, 10, -4 }, { -22916, 10, -4 }, { -14, 10, -1 }, { -15588, 10, -4 }, { 8574, 10, -4 }, { 10527, 10, -4 }, { -9659, 10, -4 }, { -15151, 10, -4 }, { -22286, 10, -4 }, { 13448, 10, -4 }, { 115, 10, -4 }, { 26093, 10, -4 }, { 43383, 10, -4 }, { -32856, 10, -4 }, { -2294, 10, -3 }, { -3532, 10, -3 }, { 33, 10, -3 }, { 10964, 10, -4 }, { 16895, 10, -4 }, { 40363, 10, -4 }, { 42149, 10, -4 }, { 50988, 10, -4 }, { -33511, 10, -4 }, { -2581, 10, -4 }, { -42325, 10, -4 }, { -26844, 10, -4 } }, z { { 1334, 10, -4 }, { 3426, 10, -4 }, { -1546, 10, -4 }, { -52, 10, -3 }, { -29, 10, -3 }, { -1501, 10, -4 }, { -1019, 10, -4 }, { 133, 10, -4 }, { -777, 10, -4 }, { 8823, 10, -4 }, { -232, 10, -4 }, { -1756, 10, -4 }, { 1716, 10, -4 }, { -2544, 10, -4 }, { 1188, 10, -4 }, { -2916, 10, -4 }, { 896, 10, -4 }, { -11458, 10, -4 }, { 7224, 10, -4 }, { -223, 10, -3 }, { 988, 10, -4 }, { 401, 10, -4 }, { 479, 10, -4 }, { 181, 10, -4 }, { 9207, 10, -4 }, { -8335, 10, -4 }, { -11071, 10, -4 }, { 6723, 10, -4 }, { -157, 10, -4 }, { -272, 10, -3 }, { 911, 10, -3 }, { 7919, 10, -4 }, { 18927, 10, -4 }, { -3502, 10, -4 }, { -4104, 10, -4 }, { -9057, 10, -4 }, { -21317, 10, -4 }, { -12262, 10, -4 }, { 10433, 10, -4 }, { -3108, 10, -4 }, { 13511, 10, -4 }, { -10676, 10, -4 }, { 713, 10, -3 }, { -3561, 10, -4 }, { 1182, 10, -4 }, { 194, 10, -4 }, { 313, 10, -4 }, { -207, 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 "000027C400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 811581, 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 { 35548, 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 { "10319926 262 18196072384484118810", "10411042 1 18337673134979167075", "10595046 47 18334016086754677940", "10693767 8 17911504700529493271", "1100329 8 18410579475001344745", "11056379 131 18337676291284368004", "11265709 11 18336546122269522017", "11578080 2 13469035531349439075", "12107183 9 18341063999301939507", "12516196 113 18338516442980496754", "13140716 1 18340211885995615241", "138480 1 15527704680085648765", "14347332 77 18335980861940687298", "14790565 3 17547010732753144025", "14866123 147 18339648824446520537", "15042514 8 18410859828479485325", "15230672 131 17615697233099757518", "15250474 111 18043805395351113722", "15352361 1 18410293648404617831", "15927050 60 17979634529535850711", "16087824 20 18336826378731684773", "17844677 252 18339648846000374064", "21236236 1 18341048527875034593", "21267235 1 18335707199984202859", "21478907 32 18409731785405009005", "22122407 14 15913325775592817945", "23402539 116 18411696586829443727", "23557571 272 18270967838927735436", "23559900 14 18339916117014133713", "255183 313 18196108646577163313", "283562 15 18334853900833563843", "3004659 81 18040718108423144070", "335352 9 18409445917372749359", "3421961 26 18196090164614813737", "3882209 13 17046792783958118398", "4409770 3 18261949627741364237", "5104073 3 18272081644612815994", "59755656 215 18337107843915421239", "59755656 520 17911243814713207249", "77188 2 18266179611929097821", "7970288 3 18338797943669690535", "9709674 26 18126567821653618342" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 48193, 10, -2 }, { 1432, 10, -2 }, { 439, 10, -2 }, { 74, 10, -2 }, { 2242, 10, -2 }, { 216, 10, -2 }, { -2, 10, -2 }, { -1053, 10, -2 }, { 108, 10, -2 }, { -416, 10, -2 }, { -68, 10, -2 }, { 6, 10, -1 }, { -9, 10, -2 }, { 127, 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 { 1015114, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2725, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 18, 3, 15, 7, 19, 8, 13, 10, 14, 9, 12, 2, 6, 4, 17, 11, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.2", "10 0.27", "11 0.1", "12 -0.14", "13 0.4", "14 -0.15", "15 0.09", "16 -0.15", "17 0.1", "2 -0.57", "20 0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "29 0.4", "3 -0.81", "34 0.15", "35 0.15", "4 -0.87", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 0.27", "6 0.37", "7 0.1", "8 0.09", "9 0.27" } }, { 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 { 6, 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 3 cation", "1 4 cation", "1 4 donor", "6 1 8 11 13 15 17 rings", "6 15 17 21 22 23 24 rings", "6 7 8 11 12 14 16 rings" } } }, count { heavy-atom 24, 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 4 } } }