PC-Compounds ::= { { id { id cid 9417 }, 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 }, element { 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 13, 52, 5, 6, 9, 7, 8, 11, 12, 14, 15, 7, 28, 29, 8, 30, 31, 32, 33, 34, 35, 10, 36, 37, 12, 38, 39, 13, 40, 41, 42, 43, 44, 45, 16, 18, 17, 19, 20, 22, 21, 23, 24, 46, 25, 47, 21, 48, 49, 26, 50, 27, 51, 26, 53, 27, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 7666, 10, -3 }, { 15389, 10, -4 }, { 44131, 10, -4 }, { -17031, 10, -4 }, { 23669, 10, -4 }, { 22993, 10, -4 }, { 36525, 10, -4 }, { 35857, 10, -4 }, { 3146, 10, -4 }, { -5327, 10, -4 }, { 56386, 10, -4 }, { -9502, 10, -4 }, { 64799, 10, -4 }, { -2938, 10, -3 }, { -1271, 10, -3 }, { -34408, 10, -4 }, { -13757, 10, -4 }, { -37322, 10, -4 }, { -7333, 10, -4 }, { -26973, 10, -4 }, { -18142, 10, -4 }, { -46834, 10, -4 }, { -9399, 10, -4 }, { -49653, 10, -4 }, { -3158, 10, -4 }, { -54426, 10, -4 }, { -4201, 10, -4 }, { 18568, 10, -4 }, { 26189, 10, -4 }, { 25468, 10, -4 }, { 16927, 10, -4 }, { 42583, 10, -4 }, { 34036, 10, -4 }, { 33356, 10, -4 }, { 40939, 10, -4 }, { 5487, 10, -4 }, { -2792, 10, -4 }, { -274, 10, -4 }, { -14184, 10, -4 }, { 5426, 10, -3 }, { 62372, 10, -4 }, { -15022, 10, -4 }, { -188, 10, -4 }, { 67621, 10, -4 }, { 59874, 10, -4 }, { -34275, 10, -4 }, { -6704, 10, -4 }, { -29163, 10, -4 }, { -13797, 10, -4 }, { -50728, 10, -4 }, { -9995, 10, -4 }, { 81931, 10, -4 }, { -55494, 10, -4 }, { 813, 10, -4 }, { -63987, 10, -4 }, { -956, 10, -4 } }, y { { 6517, 10, -4 }, { -12631, 10, -4 }, { -9539, 10, -4 }, { -595, 10, -4 }, { -19755, 10, -4 }, { -10188, 10, -4 }, { -11962, 10, -4 }, { -2406, 10, -4 }, { -20088, 10, -4 }, { -22211, 10, -4 }, { -2099, 10, -4 }, { -934, 10, -3 }, { -608, 10, -4 }, { -5628, 10, -4 }, { 12886, 10, -4 }, { -2443, 10, -4 }, { 20492, 10, -4 }, { -13993, 10, -4 }, { 19316, 10, -4 }, { 5229, 10, -4 }, { 15037, 10, -4 }, { -7664, 10, -4 }, { 33909, 10, -4 }, { -19002, 10, -4 }, { 32635, 10, -4 }, { -15823, 10, -4 }, { 39953, 10, -4 }, { -20818, 10, -4 }, { -29839, 10, -4 }, { -19642, 10, -4 }, { -4277, 10, -4 }, { -17851, 10, -4 }, { -2496, 10, -4 }, { 769, 10, -3 }, { -14, 10, -2 }, { -29898, 10, -4 }, { -14737, 10, -4 }, { -28808, 10, -4 }, { -27938, 10, -4 }, { 7797, 10, -4 }, { -7403, 10, -4 }, { -1147, 10, -3 }, { -4674, 10, -4 }, { -10375, 10, -4 }, { 524, 10, -3 }, { -16624, 10, -4 }, { 14162, 10, -4 }, { 2703, 10, -4 }, { 19766, 10, -4 }, { -5416, 10, -4 }, { 39821, 10, -4 }, { 7182, 10, -4 }, { -2533, 10, -3 }, { 37251, 10, -4 }, { -19698, 10, -4 }, { 50308, 10, -4 } }, z { { 6548, 10, -4 }, { 536, 10, -4 }, { 72, 10, -4 }, { -7211, 10, -4 }, { -9273, 10, -4 }, { 12854, 10, -4 }, { -12247, 10, -4 }, { 9879, 10, -4 }, { 3387, 10, -4 }, { -9197, 10, -4 }, { -277, 10, -3 }, { -16302, 10, -4 }, { 9805, 10, -4 }, { -2391, 10, -4 }, { -6396, 10, -4 }, { 10388, 10, -4 }, { 5427, 10, -4 }, { -10601, 10, -4 }, { -17805, 10, -4 }, { 20443, 10, -4 }, { 18321, 10, -4 }, { 14553, 10, -4 }, { 5562, 10, -4 }, { -6391, 10, -4 }, { -17559, 10, -4 }, { 6216, 10, -4 }, { -5847, 10, -4 }, { -18891, 10, -4 }, { -5722, 10, -4 }, { 17872, 10, -4 }, { 19826, 10, -4 }, { -19241, 10, -4 }, { -17241, 10, -4 }, { 6347, 10, -4 }, { 19511, 10, -4 }, { 7734, 10, -4 }, { 10886, 10, -4 }, { -1634, 10, -3 }, { -6195, 10, -4 }, { -7036, 10, -4 }, { -1029, 10, -3 }, { -25522, 10, -4 }, { -19718, 10, -4 }, { 13875, 10, -4 }, { 17602, 10, -4 }, { -20691, 10, -4 }, { -27369, 10, -4 }, { 30809, 10, -4 }, { 27117, 10, -4 }, { 24471, 10, -4 }, { 14688, 10, -4 }, { 14693, 10, -4 }, { -13007, 10, -4 }, { -26551, 10, -4 }, { 9596, 10, -4 }, { -5546, 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 "000024C900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 951086, 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 { 45689, 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 { "10165383 225 16975653908871731725", "10369192 42 16988842809304539356", "10670039 82 18263098651994111540", "1100329 8 18194125337811212335", "11036077 3 10159704603097974681", "11315181 36 14057007109612769774", "11595378 159 18335129853004733722", "12156800 1 16268877058269578160", "12166972 35 17167863097488934350", "12596602 18 17240473698957930416", "12788726 201 18041829632536221075", "13004483 165 18191867813180317291", "133893 2 17686311554647693551", "13911987 19 17677632975819768750", "13947920 75 11458416960312785164", "14400156 266 18131082541194054421", "14415361 192 17750773554820907352", "14840074 17 18337960111603489508", "14955137 171 18269848656471504607", "17899979 19 18261951950653994252", "17980427 23 17918002659661623573", "1813 80 18410018749460525079", "18336668 15 18341895246771058569", "18393751 57 18342737472794674498", "20600515 1 18041581186243547679", "20721686 146 16271381703541007385", "21304303 282 16227158194657162077", "21344244 246 17977660145575064087", "25019877 29 17346605217827244358", "392239 28 18259993690522104634", "4015057 19 12540992818871105182", "4058900 60 11311517782920277023", "469060 322 18334863796475111024", "5265222 85 10375870792738231154", "58260988 521 11383547979746907213", "6287921 2 18130804325501129886", "6786 2 17187007493294029265", "7399639 24 18201160953734963942" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53483, 10, -2 }, { 1211, 10, -2 }, { 36, 10, -1 }, { 178, 10, -2 }, { 2025, 10, -2 }, { 423, 10, -2 }, { 9, 10, -2 }, { -608, 10, -2 }, { 416, 10, -2 }, { -184, 10, -2 }, { -126, 10, -2 }, { -76, 10, -2 }, { 45, 10, -2 }, { -5, 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 { 1138547, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2961, 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, 25, 58, 16, 49, 50, 9, 60, 14, 62, 63, 55, 34, 48, 47, 57, 35, 54, 61, 46, 36, 29, 23, 10, 33, 7, 27, 12, 59, 3, 52, 18, 22, 11, 17, 51, 15, 8, 4, 19, 41, 21, 28, 42, 39, 30, 26, 45, 20, 37, 53, 56, 5, 32, 31, 40, 13, 43, 38, 44, 2, 24, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.68", "11 0.27", "12 0.37", "13 0.28", "14 0.1", "15 0.1", "16 0.03", "17 0.03", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.18", "21 -0.18", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.81", "4 -0.57", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.27", "50 0.15", "51 0.15", "52 0.4", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 0.27", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 74, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 cation", "1 3 cation", "1 4 cation", "6 14 16 18 22 24 26 rings", "6 15 17 19 23 25 27 rings", "6 2 3 5 6 7 8 rings", "7 4 14 15 16 17 20 21 rings" } } }, count { heavy-atom 27, 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 } } }