PC-Compounds ::= { { id { id cid 53058389 }, 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 }, element { s, 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, c, c, 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, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 17, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 23, 29, 10, 18, 7, 8, 10, 9, 15, 17, 18, 39, 9, 11, 14, 30, 31, 13, 15, 16, 32, 13, 16, 18, 33, 20, 21, 22, 34, 19, 35, 36, 23, 37, 38, 24, 40, 25, 41, 42, 43, 44, 27, 26, 45, 26, 46, 47, 28, 48, 29, 49, 50 }, order { single, single, double, double, single, single, single, single, double, single, single, 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, single, double, single, single, single, single, double, double, 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, 49, 50 }, conformers { { x { { 53412, 10, -4 }, { -50669, 10, -4 }, { 26947, 10, -4 }, { -28576, 10, -4 }, { -23423, 10, -4 }, { 32158, 10, -4 }, { -15406, 10, -4 }, { -3119, 10, -3 }, { -13189, 10, -4 }, { -3898, 10, -3 }, { -464, 10, -3 }, { 10306, 10, -4 }, { -312, 10, -4 }, { -31932, 10, -4 }, { -35386, 10, -4 }, { 8135, 10, -4 }, { 45569, 10, -4 }, { 236, 10, -2 }, { 55992, 10, -4 }, { -23096, 10, -4 }, { -41462, 10, -4 }, { -46444, 10, -4 }, { 56229, 10, -4 }, { -2379, 10, -3 }, { -42155, 10, -4 }, { -33319, 10, -4 }, { 58493, 10, -4 }, { 57908, 10, -4 }, { 55218, 10, -4 }, { -23764, 10, -4 }, { -40816, 10, -4 }, { -5543, 10, -4 }, { 1275, 10, -4 }, { 16169, 10, -4 }, { 47615, 10, -4 }, { 4591, 10, -3 }, { 54134, 10, -4 }, { 65925, 10, -4 }, { 28865, 10, -4 }, { -15746, 10, -4 }, { -48489, 10, -4 }, { -42632, 10, -4 }, { -5065, 10, -3 }, { -54271, 10, -4 }, { -16943, 10, -4 }, { -49588, 10, -4 }, { -3387, 10, -3 }, { 60496, 10, -4 }, { 59386, 10, -4 }, { 54227, 10, -4 } }, y { { 3391, 10, -4 }, { -10828, 10, -4 }, { -30236, 10, -4 }, { -3426, 10, -4 }, { -29114, 10, -4 }, { -8034, 10, -4 }, { -6841, 10, -4 }, { 9825, 10, -4 }, { -1965, 10, -3 }, { -12587, 10, -4 }, { 2126, 10, -4 }, { -14331, 10, -4 }, { -23296, 10, -4 }, { 20303, 10, -4 }, { -26032, 10, -4 }, { -162, 10, -3 }, { -10348, 10, -4 }, { -18256, 10, -4 }, { -9978, 10, -4 }, { 31094, 10, -4 }, { 19243, 10, -4 }, { -36133, 10, -4 }, { 3173, 10, -4 }, { 40828, 10, -4 }, { 28975, 10, -4 }, { 39768, 10, -4 }, { 15797, 10, -4 }, { 25781, 10, -4 }, { 20406, 10, -4 }, { 12159, 10, -4 }, { 9779, 10, -4 }, { 11969, 10, -4 }, { -33259, 10, -4 }, { 5568, 10, -4 }, { -265, 10, -3 }, { -20075, 10, -4 }, { -18271, 10, -4 }, { -11697, 10, -4 }, { 1555, 10, -4 }, { 32219, 10, -4 }, { 10968, 10, -4 }, { -45442, 10, -4 }, { -3826, 10, -3 }, { -32183, 10, -4 }, { 49257, 10, -4 }, { 28163, 10, -4 }, { 47354, 10, -4 }, { 17831, 10, -4 }, { 36365, 10, -4 }, { 2566, 10, -3 } }, z { { 1829, 10, -3 }, { 11116, 10, -4 }, { -8089, 10, -4 }, { 8996, 10, -4 }, { -1657, 10, -4 }, { -12283, 10, -4 }, { 4826, 10, -4 }, { 14482, 10, -4 }, { -407, 10, -4 }, { 7898, 10, -4 }, { 577, 10, -3 }, { -3622, 10, -4 }, { -4597, 10, -4 }, { 3753, 10, -4 }, { 2121, 10, -4 }, { 1564, 10, -4 }, { -17147, 10, -4 }, { -8011, 10, -4 }, { -5997, 10, -4 }, { 3916, 10, -4 }, { -6378, 10, -4 }, { 82, 10, -3 }, { 1401, 10, -4 }, { -6052, 10, -4 }, { -16345, 10, -4 }, { -16182, 10, -4 }, { -3626, 10, -4 }, { 6523, 10, -4 }, { 18918, 10, -4 }, { 22206, 10, -4 }, { 19758, 10, -4 }, { 10151, 10, -4 }, { -8687, 10, -4 }, { 2901, 10, -4 }, { -24668, 10, -4 }, { -22176, 10, -4 }, { 947, 10, -4 }, { -10326, 10, -4 }, { -12612, 10, -4 }, { 11836, 10, -4 }, { -6641, 10, -4 }, { -3472, 10, -4 }, { 10686, 10, -4 }, { -5713, 10, -4 }, { -5898, 10, -4 }, { -24222, 10, -4 }, { -23935, 10, -4 }, { -14068, 10, -4 }, { 4819, 10, -4 }, { 28312, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03299B5500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 714693, 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 { 40627, 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 { "10258939 38 18338236075821135994", "10319926 262 18339634556818721826", "10670039 82 18267321983378126700", "11595378 159 18186796989652989274", "11621639 148 18334866039519567761", "12664476 115 18273222993327084988", "13561361 72 18410572899226988440", "13617811 41 18193269925858735127", "14068700 686 18341619243251094870", "14415360 78 18126008166188780297", "14739800 52 18115860811322871922", "15463212 79 18114185164619707483", "15575132 122 18337669819185390904", "15961568 22 18267027344047175828", "16067690 210 18041836337307607952", "19246450 95 18121754194582032434", "20691028 202 18127419951312676025", "21033648 144 18271249322225335988", "21315764 268 18343587347921792778", "2132832 1 17895762927248419277", "21388113 180 18412820271008655588", "21716022 299 15042132453457350623", "21859007 373 18265608793932453644", "23559900 14 18057894537418052358", "27425 322 17697040232867051829", "3117164 225 18117829998479426874", "376196 1 18194965140892134727", "4015057 19 17560518379223465290", "4371632 12 16269641313793571112", "437795 96 18410285887805474180", "497634 4 17703244965464747867", "508706 21 18411131433473702308", "5283173 99 18410575055004515780", "550186 72 18339642359835346817", "6086070 43 18200314291622593014", "9981440 41 17970353620531482585" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57397, 10, -2 }, { 1478, 10, -2 }, { 511, 10, -2 }, { 151, 10, -2 }, { 1994, 10, -2 }, { 234, 10, -2 }, { 6, 10, -2 }, { 506, 10, -2 }, { 176, 10, -2 }, { -686, 10, -2 }, { -151, 10, -2 }, { 91, 10, -2 }, { 66, 10, -2 }, { 379, 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 { 1235291, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 317, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 200, 226, 89, 101, 162, 231, 196, 78, 139, 67, 218, 66, 214, 204, 23, 98, 120, 157, 34, 211, 150, 64, 158, 221, 37, 33, 186, 210, 92, 110, 208, 237, 164, 118, 184, 40, 178, 4, 181, 94, 50, 131, 206, 223, 69, 116, 79, 14, 197, 154, 80, 124, 32, 126, 233, 170, 114, 167, 93, 195, 77, 49, 188, 70, 163, 9, 132, 141, 99, 235, 140, 171, 16, 205, 168, 187, 6, 28, 87, 228, 134, 52, 160, 74, 137, 232, 190, 201, 106, 43, 119, 71, 212, 117, 122, 2, 165, 108, 54, 216, 207, 125, 144, 182, 151, 222, 156, 180, 103, 96, 8, 130, 179, 48, 194, 191, 44, 173, 75, 240, 112, 193, 176, 169, 199, 189, 217, 202, 51, 236, 104, 177, 97, 91, 30, 100, 145, 35, 13, 111, 123, 227, 239, 41, 220, 148, 88, 121, 159, 39, 46, 198, 225, 90, 86, 155, 3, 147, 229, 65, 192, 58, 47, 27, 153, 143, 161, 45, 26, 81, 128, 36, 105, 152, 15, 138, 55, 22, 85, 102, 129, 38, 203, 230, 5, 185, 59, 234, 136, 72, 115, 24, 29, 172, 42, 142, 107, 113, 17, 149, 25, 63, 56, 213, 53, 19, 166, 57, 109, 20, 219, 146, 215, 73, 84, 127, 60, 83, 209, 61, 95, 133, 7, 183, 10, 135, 175, 174, 224, 11, 68, 76, 18, 21, 238, 31, 62, 12, 82 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.08", "10 0.63", "11 -0.15", "12 0.09", "13 -0.15", "14 -0.14", "15 0.39", "16 -0.15", "17 0.3", "18 0.54", "19 0.18", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.06", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.11", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "39 0.37", "4 -0.48", "40 0.15", "41 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.63", "50 0.15", "6 -0.73", "7 0.12", "8 0.44", "9 0.18" } }, { 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 { 7, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "5 1 23 27 28 29 rings", "6 14 20 21 24 25 26 rings", "6 4 5 7 9 10 15 rings", "6 7 9 11 12 13 16 rings" } } }, count { heavy-atom 29, 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 } } }