PC-Compounds ::= { { id { id cid 69886868 }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { s, s, f, f, f, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 38, 40, 40, 40, 41, 41, 41 }, aid2 { 13, 16, 15, 27, 39, 39, 39, 36, 41, 42, 68, 42, 12, 16, 11, 12, 43, 44, 14, 17, 13, 15, 18, 19, 45, 46, 20, 21, 47, 23, 24, 22, 48, 25, 26, 22, 49, 50, 33, 51, 34, 52, 29, 53, 30, 54, 31, 35, 29, 30, 39, 55, 56, 32, 57, 36, 40, 37, 58, 37, 59, 38, 60, 38, 61, 62, 63, 64, 65, 42, 66, 67 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 19355, 10, -4 }, { -13006, 10, -4 }, { 8499, 10, -3 }, { 79565, 10, -4 }, { 85519, 10, -4 }, { -47808, 10, -4 }, { -45679, 10, -4 }, { -63343, 10, -4 }, { 1416, 10, -3 }, { -10089, 10, -4 }, { -8705, 10, -4 }, { 2402, 10, -4 }, { 324, 10, -3 }, { -11847, 10, -4 }, { -7204, 10, -4 }, { 23761, 10, -4 }, { -4155, 10, -4 }, { -16587, 10, -4 }, { -10442, 10, -4 }, { 37495, 10, -4 }, { -2749, 10, -4 }, { -5893, 10, -4 }, { -7488, 10, -4 }, { -30257, 10, -4 }, { 45837, 10, -4 }, { 42424, 10, -4 }, { -23505, 10, -4 }, { 64033, 10, -4 }, { 59107, 10, -4 }, { 55692, 10, -4 }, { -34539, 10, -4 }, { -42739, 10, -4 }, { -1206, 10, -3 }, { -3483, 10, -3 }, { -20669, 10, -4 }, { -39904, 10, -4 }, { -2573, 10, -3 }, { -28869, 10, -4 }, { 78218, 10, -4 }, { -54521, 10, -4 }, { -41596, 10, -4 }, { -51582, 10, -4 }, { -1884, 10, -3 }, { -12364, 10, -4 }, { -3239, 10, -4 }, { -158, 10, -2 }, { -1651, 10, -4 }, { -12843, 10, -4 }, { 797, 10, -4 }, { -4796, 10, -4 }, { 3203, 10, -4 }, { -37485, 10, -4 }, { 42564, 10, -4 }, { 36124, 10, -4 }, { 65431, 10, -4 }, { 59445, 10, -4 }, { -36889, 10, -4 }, { -4974, 10, -4 }, { -45473, 10, -4 }, { -12117, 10, -4 }, { -29287, 10, -4 }, { -2658, 10, -3 }, { -5534, 10, -3 }, { -63783, 10, -4 }, { -53658, 10, -4 }, { -33277, 10, -4 }, { -38068, 10, -4 }, { -51982, 10, -4 } }, y { { -6303, 10, -4 }, { -621, 10, -4 }, { 16868, 10, -4 }, { 25238, 10, -4 }, { 4436, 10, -4 }, { 32545, 10, -4 }, { 45764, 10, -4 }, { 36906, 10, -4 }, { -329, 10, -4 }, { -4945, 10, -4 }, { -13158, 10, -4 }, { -4642, 10, -4 }, { -8311, 10, -4 }, { -26746, 10, -4 }, { -13305, 10, -4 }, { -789, 10, -4 }, { -6932, 10, -4 }, { -33436, 10, -4 }, { -3411, 10, -3 }, { 297, 10, -3 }, { -14296, 10, -4 }, { -27885, 10, -4 }, { -39327, 10, -4 }, { -33994, 10, -4 }, { 6117, 10, -4 }, { 345, 10, -3 }, { 9305, 10, -4 }, { 1022, 10, -3 }, { 9741, 10, -4 }, { 7074, 10, -4 }, { 354, 10, -3 }, { 113, 10, -2 }, { -45777, 10, -4 }, { -40443, 10, -4 }, { 22831, 10, -4 }, { 24824, 10, -4 }, { -46335, 10, -4 }, { 30589, 10, -4 }, { 14104, 10, -4 }, { 4972, 10, -4 }, { 38704, 10, -4 }, { 40187, 10, -4 }, { -8068, 10, -4 }, { 5448, 10, -4 }, { -21585, 10, -4 }, { -17337, 10, -4 }, { 3645, 10, -4 }, { -44713, 10, -4 }, { -9451, 10, -4 }, { -33618, 10, -4 }, { -38992, 10, -4 }, { -29431, 10, -4 }, { 6202, 10, -4 }, { 101, 10, -3 }, { 12213, 10, -4 }, { 7414, 10, -4 }, { -6968, 10, -4 }, { -50348, 10, -4 }, { -40858, 10, -4 }, { 27496, 10, -4 }, { -51342, 10, -4 }, { 41128, 10, -4 }, { -5686, 10, -4 }, { 9814, 10, -4 }, { 5834, 10, -4 }, { 3258, 10, -3 }, { 48649, 10, -4 }, { 46844, 10, -4 } }, z { { -221, 10, -2 }, { -37513, 10, -4 }, { -8499, 10, -4 }, { 10821, 10, -4 }, { 9333, 10, -4 }, { -2632, 10, -4 }, { 30645, 10, -4 }, { 19319, 10, -4 }, { 2509, 10, -4 }, { 5234, 10, -4 }, { 17652, 10, -4 }, { -3315, 10, -4 }, { -16583, 10, -4 }, { 1779, 10, -3 }, { -25751, 10, -4 }, { -6458, 10, -4 }, { 29276, 10, -4 }, { 587, 10, -3 }, { 29553, 10, -4 }, { -4073, 10, -4 }, { 41039, 10, -4 }, { 41178, 10, -4 }, { -2908, 10, -4 }, { 3155, 10, -4 }, { -14802, 10, -4 }, { 8967, 10, -4 }, { -26987, 10, -4 }, { 552, 10, -4 }, { -1249, 10, -3 }, { 1128, 10, -3 }, { -20696, 10, -4 }, { -12504, 10, -4 }, { -144, 10, -2 }, { -8337, 10, -4 }, { -25085, 10, -4 }, { -10603, 10, -4 }, { -17114, 10, -4 }, { -16893, 10, -4 }, { 3025, 10, -4 }, { -5863, 10, -4 }, { 8634, 10, -4 }, { 19775, 10, -4 }, { -492, 10, -4 }, { 8011, 10, -4 }, { -31743, 10, -4 }, { -20413, 10, -4 }, { 29335, 10, -4 }, { 29852, 10, -4 }, { 50089, 10, -4 }, { 50337, 10, -4 }, { -944, 10, -4 }, { 9879, 10, -4 }, { -25153, 10, -4 }, { 17488, 10, -4 }, { -20973, 10, -4 }, { 21473, 10, -4 }, { -2223, 10, -3 }, { -21243, 10, -4 }, { -10461, 10, -4 }, { -29913, 10, -4 }, { -26071, 10, -4 }, { -15566, 10, -4 }, { -8253, 10, -4 }, { -9128, 10, -4 }, { 502, 10, -3 }, { 12322, 10, -4 }, { 5721, 10, -4 }, { 38083, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042A639400000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1138371, 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 { 50812, 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 { "11007060 377 17313925524894396822", "11115154 58 17756408715365058487", "11578080 2 18410583855577739310", "12440605 4 17681001999854259917", "12741549 16 17912931879412198275", "12788726 201 17606376973124559034", "12988421 55 17968380048103633209", "131258 38 13121144700138395904", "13726171 33 17201930232873843161", "15513586 35 17535490423595306180", "16114785 44 18040434412341836123", "20587220 17 17689733969558557745", "21792965 158 15409459136689949818", "23559900 14 16011549724370522054", "255183 313 17385449803747213168", "392239 28 17822301167021475029", "4616759 239 16953927954866744408", "5080951 261 17969761142593765318", "5081480 168 13901318445015633849", "57527452 28 17096351986716957047", "6691757 9 17748547056753793752" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 82763, 10, -2 }, { 1566, 10, -2 }, { 629, 10, -2 }, { 412, 10, -2 }, { 4206, 10, -2 }, { 222, 10, -2 }, { -241, 10, -2 }, { -2074, 10, -2 }, { -353, 10, -2 }, { -1252, 10, -2 }, { -248, 10, -2 }, { -378, 10, -2 }, { 89, 10, -2 }, { -274, 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 { 1789274, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4607, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 25, 74, 14, 52, 18, 86, 44, 12, 10, 43, 51, 31, 78, 9, 4, 91, 26, 42, 38, 65, 15, 7, 49, 94, 45, 22, 16, 93, 56, 83, 47, 37, 89, 32, 61, 2, 30, 81, 19, 55, 23, 75, 80, 57, 6, 21, 46, 29, 53, 66, 1, 62, 5, 69, 13, 39, 40, 41, 90, 27, 92, 33, 84, 8, 70, 17, 48, 50, 24, 11, 64, 82, 54, 35, 87, 85, 20, 63, 59, 72, 73, 60, 88, 76, 77, 28, 79, 71, 36, 34, 68, 67, 58 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "57", "1 -0.08", "10 0.32", "11 -0.14", "12 0.05", "13 -0.14", "15 0.41", "16 0.33", "17 -0.15", "19 -0.15", "2 -0.33", "20 0.05", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.1", "28 -0.14", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.14", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.08", "37 -0.15", "38 -0.15", "39 1.16", "4 -0.34", "40 0.14", "41 0.34", "42 0.66", "47 0.15", "48 0.15", "49 0.15", "5 -0.34", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.36", "60 0.15", "61 0.15", "62 0.15", "68 0.5", "7 -0.65", "8 -0.57", "9 -0.57" } }, { 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 { 11, 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 { "10", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 7 8 42 anion", "5 1 9 12 13 16 rings", "6 11 14 17 19 21 22 rings", "6 18 23 24 33 34 37 rings", "6 20 25 26 28 29 30 rings", "6 27 31 32 35 36 38 rings" } } }, count { heavy-atom 42, 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 } } }