PC-Compounds ::= { { id { id cid 5361881 }, 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 }, element { o, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 17, 17, 18, 18, 20, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 11, 48, 16, 21, 19, 20, 21, 9, 14, 43, 7, 8, 9, 33, 10, 13, 34, 12, 35, 36, 15, 37, 11, 38, 39, 12, 40, 41, 42, 14, 16, 17, 44, 45, 46, 18, 19, 47, 19, 49, 22, 23, 50, 25, 24, 51, 52, 53, 54, 55, 26, 56, 57, 58, 59, 60, 27, 61, 62, 28, 29, 30, 63, 31, 64, 32, 65, 32, 66, 67 }, order { 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, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 10, bottom 13, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 15, bottom 6, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 12, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 3, top 22, bottom 23, below 50, parity clockwise, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 4846, 10, -3 }, { 6257, 10, -4 }, { -12964, 10, -4 }, { -2959, 10, -4 }, { 30068, 10, -4 }, { 43913, 10, -4 }, { 31097, 10, -4 }, { 55686, 10, -4 }, { 40814, 10, -4 }, { 34019, 10, -4 }, { 4586, 10, -3 }, { 58331, 10, -4 }, { 19305, 10, -4 }, { 19361, 10, -4 }, { 52821, 10, -4 }, { 8012, 10, -4 }, { 849, 10, -3 }, { -2763, 10, -4 }, { -2494, 10, -4 }, { -19825, 10, -4 }, { 452, 10, -4 }, { -34473, 10, -4 }, { -18662, 10, -4 }, { -35896, 10, -4 }, { -1052, 10, -4 }, { -5062, 10, -3 }, { -52145, 10, -4 }, { -52988, 10, -4 }, { -52677, 10, -4 }, { -54397, 10, -4 }, { -54085, 10, -4 }, { -54945, 10, -4 }, { 46649, 10, -4 }, { 28421, 10, -4 }, { 64843, 10, -4 }, { 53633, 10, -4 }, { 37505, 10, -4 }, { 2579, 10, -3 }, { 35834, 10, -4 }, { 43338, 10, -4 }, { 61889, 10, -4 }, { 66457, 10, -4 }, { 29099, 10, -4 }, { 49922, 10, -4 }, { 56976, 10, -4 }, { 60752, 10, -4 }, { 8717, 10, -4 }, { 40471, 10, -4 }, { -11353, 10, -4 }, { -15472, 10, -4 }, { -39927, 10, -4 }, { -39132, 10, -4 }, { -23873, 10, -4 }, { -8173, 10, -4 }, { -22859, 10, -4 }, { -30931, 10, -4 }, { -3096, 10, -3 }, { 8787, 10, -4 }, { -6666, 10, -4 }, { -6636, 10, -4 }, { -5563, 10, -3 }, { -55849, 10, -4 }, { -52547, 10, -4 }, { -51991, 10, -4 }, { -55058, 10, -4 }, { -54501, 10, -4 }, { -56035, 10, -4 } }, y { { -35485, 10, -4 }, { -15204, 10, -4 }, { 27686, 10, -4 }, { -17534, 10, -4 }, { 23151, 10, -4 }, { 336, 10, -3 }, { -528, 10, -3 }, { -5264, 10, -4 }, { 1512, 10, -3 }, { -17023, 10, -4 }, { -25444, 10, -4 }, { -16952, 10, -4 }, { 347, 10, -3 }, { 17211, 10, -4 }, { 24285, 10, -4 }, { -1922, 10, -4 }, { 25228, 10, -4 }, { 6165, 10, -4 }, { 1976, 10, -3 }, { 3449, 10, -3 }, { -22288, 10, -4 }, { 30026, 10, -4 }, { 49502, 10, -4 }, { 1496, 10, -3 }, { -36751, 10, -4 }, { 10788, 10, -4 }, { -4062, 10, -4 }, { -9087, 10, -4 }, { -12471, 10, -4 }, { -2283, 10, -3 }, { -26214, 10, -4 }, { -31393, 10, -4 }, { 7523, 10, -4 }, { -9519, 10, -4 }, { 711, 10, -4 }, { -9057, 10, -4 }, { 11211, 10, -4 }, { -24079, 10, -4 }, { -13333, 10, -4 }, { -30506, 10, -4 }, { -13218, 10, -4 }, { -23184, 10, -4 }, { 32807, 10, -4 }, { 33048, 10, -4 }, { 27929, 10, -4 }, { 1916, 10, -3 }, { 35881, 10, -4 }, { -40971, 10, -4 }, { 1818, 10, -4 }, { 32159, 10, -4 }, { 35539, 10, -4 }, { 32439, 10, -4 }, { 55128, 10, -4 }, { 52631, 10, -4 }, { 52302, 10, -4 }, { 12217, 10, -4 }, { 9408, 10, -4 }, { -41399, 10, -4 }, { -41911, 10, -4 }, { -37623, 10, -4 }, { 13714, 10, -4 }, { 16178, 10, -4 }, { -2503, 10, -4 }, { -8537, 10, -4 }, { -26864, 10, -4 }, { -32885, 10, -4 }, { -42093, 10, -4 } }, z { { 12374, 10, -4 }, { 10827, 10, -4 }, { 12749, 10, -4 }, { -10564, 10, -4 }, { -7858, 10, -4 }, { -3973, 10, -4 }, { -2205, 10, -4 }, { -8818, 10, -4 }, { -13502, 10, -4 }, { 7335, 10, -4 }, { 2618, 10, -4 }, { 595, 10, -4 }, { 1954, 10, -4 }, { -1296, 10, -4 }, { -15888, 10, -4 }, { 836, 10, -3 }, { 2597, 10, -4 }, { 11997, 10, -4 }, { 9192, 10, -4 }, { 2248, 10, -4 }, { 185, 10, -4 }, { 2094, 10, -4 }, { 4538, 10, -4 }, { -341, 10, -4 }, { 3869, 10, -4 }, { -737, 10, -4 }, { -2817, 10, -4 }, { -15717, 10, -4 }, { 8202, 10, -4 }, { -17644, 10, -4 }, { 6275, 10, -4 }, { -6648, 10, -4 }, { 585, 10, -3 }, { -11998, 10, -4 }, { -9433, 10, -4 }, { -18906, 10, -4 }, { -23212, 10, -4 }, { 8161, 10, -4 }, { 17521, 10, -4 }, { -678, 10, -3 }, { 10287, 10, -4 }, { -3327, 10, -4 }, { -10798, 10, -4 }, { -218, 10, -2 }, { -6427, 10, -4 }, { -21409, 10, -4 }, { 396, 10, -4 }, { 13164, 10, -4 }, { 17044, 10, -4 }, { -7569, 10, -4 }, { -5661, 10, -4 }, { 11734, 10, -4 }, { -3268, 10, -4 }, { 4647, 10, -4 }, { 14264, 10, -4 }, { -973, 10, -3 }, { 7686, 10, -4 }, { 4809, 10, -4 }, { -3973, 10, -4 }, { 13224, 10, -4 }, { 8582, 10, -4 }, { -8742, 10, -4 }, { -24346, 10, -4 }, { 18305, 10, -4 }, { -27707, 10, -4 }, { 14836, 10, -4 }, { -8148, 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 "0051D0D900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1026156, 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 { 50787, 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 { "10190206 1 18194142887200500252", "10622 236 18191294997038417610", "10675989 125 18121220041919891836", "10928967 22 18059286695147515199", "11227688 84 18265048223407550139", "11578080 2 16628266882547074170", "11828532 37 13972254683691734879", "12422481 6 17060340699603756343", "12788726 201 18272097105951768396", "14279260 333 18337386041869456210", "15183329 4 18129948999875955335", "15250474 111 18337952264497565329", "15274700 232 17333098525135399342", "17909252 39 18343300387796916674", "20028762 73 18270115687304530406", "20775438 99 17264379512423632855", "329604 57 18411139155977575933", "3493558 16 17460611452444198047", "439807 62 18408887369618615231", "463206 1 18341332180943723905", "484989 97 18411990178241244642", "6669772 16 17982162636843111056" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63009, 10, -2 }, { 1481, 10, -2 }, { 547, 10, -2 }, { 129, 10, -2 }, { 443, 10, -2 }, { 236, 10, -2 }, { 3, 10, -1 }, { -945, 10, -2 }, { 471, 10, -2 }, { 236, 10, -2 }, { -81, 10, -2 }, { 15, 10, -2 }, { -16, 10, -2 }, { -296, 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 { 1335461, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3483, 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, 112, 32, 50, 63, 138, 140, 23, 54, 93, 82, 2, 125, 40, 49, 114, 117, 44, 24, 96, 128, 43, 104, 45, 148, 106, 21, 52, 42, 141, 105, 94, 66, 78, 3, 107, 147, 122, 84, 110, 17, 29, 53, 72, 95, 51, 14, 27, 74, 13, 31, 48, 64, 55, 57, 65, 69, 150, 126, 127, 88, 143, 89, 67, 99, 75, 8, 146, 118, 5, 121, 33, 77, 139, 62, 19, 133, 38, 116, 76, 60, 100, 123, 16, 136, 86, 56, 90, 124, 129, 35, 85, 70, 113, 15, 39, 36, 59, 97, 109, 26, 68, 87, 73, 79, 132, 34, 61, 71, 98, 115, 11, 145, 20, 131, 10, 9, 25, 142, 91, 111, 92, 6, 102, 120, 47, 41, 22, 83, 37, 30, 135, 80, 134, 46, 108, 28, 7, 144, 12, 137, 18, 149, 58, 4, 103, 130, 81, 101, 119 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.68", "11 0.28", "13 -0.14", "14 0.1", "16 0.08", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.23", "20 0.28", "21 0.66", "25 0.06", "26 0.14", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.57", "43 0.4", "47 0.15", "48 0.4", "49 0.15", "5 -0.87", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 0.14", "9 0.37" } }, { 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 { "10", "1 1 acceptor", "1 1 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "6 13 14 16 17 18 19 rings", "6 27 28 29 30 31 32 rings", "6 5 6 7 9 13 14 rings", "6 6 7 8 10 11 12 rings" } } }, count { heavy-atom 32, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }