PC-Compound ::= { id { id cid 2446663 }, 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 }, element { s, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29, 29, 30, 30, 30, 31, 31 }, aid2 { 2, 3, 6, 13, 26, 31, 32, 8, 9, 23, 32, 60, 10, 33, 34, 11, 35, 36, 12, 37, 38, 12, 39, 40, 41, 42, 15, 16, 17, 18, 19, 20, 21, 43, 22, 44, 24, 25, 45, 46, 47, 48, 49, 50, 51, 52, 53, 23, 54, 23, 55, 27, 56, 28, 57, 27, 28, 58, 59, 30, 31, 61, 62, 32, 63, 64, 65, 66 }, order { double, double, single, single, single, single, double, 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, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { -41979, 10, -4 }, { -46312, 10, -4 }, { -48114, 10, -4 }, { 44971, 10, -4 }, { 20499, 10, -4 }, { -42332, 10, -4 }, { 16671, 10, -4 }, { -37629, 10, -4 }, { -36555, 10, -4 }, { -41649, 10, -4 }, { -40571, 10, -4 }, { -36309, 10, -4 }, { -24581, 10, -4 }, { 10217, 10, -4 }, { -16855, 10, -4 }, { -18557, 10, -4 }, { 1939, 10, -3 }, { 17104, 10, -4 }, { -2673, 10, -4 }, { 5154, 10, -4 }, { -3106, 10, -4 }, { -4809, 10, -4 }, { 2918, 10, -4 }, { 24471, 10, -4 }, { 22887, 10, -4 }, { 36547, 10, -4 }, { 3305, 10, -3 }, { 31466, 10, -4 }, { 48461, 10, -4 }, { 39132, 10, -4 }, { 4464, 10, -3 }, { 24455, 10, -4 }, { -26746, 10, -4 }, { -42208, 10, -4 }, { -40332, 10, -4 }, { -25629, 10, -4 }, { -37874, 10, -4 }, { -52589, 10, -4 }, { -51455, 10, -4 }, { -36052, 10, -4 }, { -25385, 10, -4 }, { -3998, 10, -3 }, { -21325, 10, -4 }, { -2438, 10, -3 }, { 26236, 10, -4 }, { 19901, 10, -4 }, { 10471, 10, -4 }, { -9575, 10, -4 }, { -7913, 10, -4 }, { -414, 10, -4 }, { -1522, 10, -4 }, { 13472, 10, -4 }, { -515, 10, -4 }, { 2797, 10, -4 }, { -884, 10, -4 }, { 21954, 10, -4 }, { 19223, 10, -4 }, { 37003, 10, -4 }, { 34145, 10, -4 }, { 21501, 10, -4 }, { 48398, 10, -4 }, { 58665, 10, -4 }, { 4056, 10, -3 }, { 41925, 10, -4 }, { 34726, 10, -4 }, { 51893, 10, -4 } }, y { { -15636, 10, -4 }, { -13454, 10, -4 }, { -25816, 10, -4 }, { -4085, 10, -4 }, { -37595, 10, -4 }, { -711, 10, -4 }, { -25614, 10, -4 }, { 11117, 10, -4 }, { -1023, 10, -4 }, { 23936, 10, -4 }, { 11622, 10, -4 }, { 24171, 10, -4 }, { -18596, 10, -4 }, { 40377, 10, -4 }, { -13829, 10, -4 }, { -25704, 10, -4 }, { 28647, 10, -4 }, { 53317, 10, -4 }, { 38065, 10, -4 }, { 43987, 10, -4 }, { -16169, 10, -4 }, { -28045, 10, -4 }, { -23276, 10, -4 }, { 24578, 10, -4 }, { 21739, 10, -4 }, { 6699, 10, -4 }, { 13605, 10, -4 }, { 10766, 10, -4 }, { -26148, 10, -4 }, { -32749, 10, -4 }, { -11681, 10, -4 }, { -32495, 10, -4 }, { 10831, 10, -4 }, { 11193, 10, -4 }, { -97, 10, -2 }, { -1555, 10, -4 }, { 32631, 10, -4 }, { 24743, 10, -4 }, { 11763, 10, -4 }, { 11603, 10, -4 }, { 24762, 10, -4 }, { 33088, 10, -4 }, { -8239, 10, -4 }, { -29501, 10, -4 }, { 55491, 10, -4 }, { 52402, 10, -4 }, { 62003, 10, -4 }, { 46542, 10, -4 }, { 29095, 10, -4 }, { 36692, 10, -4 }, { 52686, 10, -4 }, { 46518, 10, -4 }, { 35727, 10, -4 }, { -12377, 10, -4 }, { -33626, 10, -4 }, { 29812, 10, -4 }, { 24456, 10, -4 }, { 10944, 10, -4 }, { 5401, 10, -4 }, { -21776, 10, -4 }, { -31825, 10, -4 }, { -265, 10, -2 }, { -28165, 10, -4 }, { -43295, 10, -4 }, { -11581, 10, -4 }, { -7452, 10, -4 } }, z { { -5795, 10, -4 }, { -19425, 10, -4 }, { 2455, 10, -4 }, { -277, 10, -4 }, { 13195, 10, -4 }, { 2627, 10, -4 }, { -6686, 10, -4 }, { -5172, 10, -4 }, { 16388, 10, -4 }, { 2046, 10, -4 }, { 2391, 10, -3 }, { 1634, 10, -3 }, { -606, 10, -3 }, { -3259, 10, -4 }, { -16651, 10, -4 }, { 4321, 10, -4 }, { -2468, 10, -4 }, { 2086, 10, -4 }, { 5223, 10, -4 }, { -1762, 10, -3 }, { -16859, 10, -4 }, { 4112, 10, -4 }, { -6477, 10, -4 }, { 9869, 10, -4 }, { -14071, 10, -4 }, { -1001, 10, -4 }, { 10604, 10, -4 }, { -13338, 10, -4 }, { 8794, 10, -4 }, { -1315, 10, -4 }, { 11738, 10, -4 }, { 2765, 10, -4 }, { -6337, 10, -4 }, { -15111, 10, -4 }, { 2189, 10, -3 }, { 15965, 10, -4 }, { -3452, 10, -4 }, { 2267, 10, -4 }, { 25289, 10, -4 }, { 33892, 10, -4 }, { 16257, 10, -4 }, { 2154, 10, -3 }, { -24823, 10, -4 }, { 1267, 10, -3 }, { -358, 10, -3 }, { 12639, 10, -4 }, { 1243, 10, -4 }, { 4427, 10, -4 }, { 1738, 10, -4 }, { 15853, 10, -4 }, { -1738, 10, -3 }, { -24296, 10, -4 }, { -22074, 10, -4 }, { -25163, 10, -4 }, { 12495, 10, -4 }, { 19049, 10, -4 }, { -23908, 10, -4 }, { 20362, 10, -4 }, { -22399, 10, -4 }, { -14777, 10, -4 }, { 18171, 10, -4 }, { 4796, 10, -4 }, { -11165, 10, -4 }, { -2461, 10, -4 }, { 1644, 10, -3 }, { 18788, 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 "0025554700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 786589, 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 { 4569, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10439779 11 18340475790191968304", "10675989 125 17981317108480598937", "11059048 146 17903655312139055628", "12156800 1 17621063975066051774", "12422481 6 18055911000949964746", "12788726 201 16611093786506160686", "12925494 130 18410285896753305769", "13122387 1 16033248066042169477", "14394314 77 18411422783139720464", "14466204 15 18339076094683637520", "150020 26 18335997418728351545", "151778 21 17829607606391778126", "15276724 80 18267869381598236934", "15475509 84 17323794466077047546", "16112460 7 18267300027352555560", "161222 619 16396628988052434593", "16993438 75 17542784209791878104", "17627616 140 18337402615931473693", "20764821 26 18264209110407146468", "3493558 16 18342455963104564011", "437795 70 17842871900058053830", "463206 1 18267590104362640416", "5776283 40 17904500832755827644", "653340 110 17763457323442546632" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62896, 10, -2 }, { 1014, 10, -2 }, { 703, 10, -2 }, { 173, 10, -2 }, { 398, 10, -2 }, { 56, 10, -1 }, { -4, 10, -2 }, { -407, 10, -2 }, { -255, 10, -2 }, { -428, 10, -2 }, { 23, 10, -2 }, { 108, 10, -2 }, { 35, 10, -2 }, { -231, 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 { 1298135, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3622, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 4, 7, 20, 11, 29, 21, 32, 28, 12, 1, 15, 5, 13, 30, 18, 10, 31, 9, 33, 14, 22, 17, 8, 19, 6, 16, 23, 27, 3, 24, 26, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "34", "1 1.45", "13 -0.01", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.14", "2 -0.65", "21 -0.15", "22 -0.15", "23 0.12", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "3 -0.65", "30 0.06", "31 0.28", "32 0.57", "4 -0.36", "43 0.15", "44 0.15", "5 -0.57", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.85", "60 0.37", "7 -0.55", "8 0.36", "9 0.36" } }, { 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 { 112, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "4 14 18 19 20 hydrophobe", "6 13 15 16 21 22 23 rings", "6 17 24 25 26 27 28 rings", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 32, 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 2 } }