PC-Compounds ::= { { id { id cid 5496659 }, 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 }, element { o, o, o, o, n, 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, 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 }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 26, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33 }, aid2 { 14, 26, 14, 16, 8, 10, 16, 41, 25, 55, 56, 25, 57, 32, 33, 10, 11, 14, 34, 12, 35, 13, 36, 37, 38, 39, 40, 15, 17, 18, 42, 19, 20, 43, 21, 25, 22, 23, 21, 44, 45, 27, 46, 28, 47, 27, 28, 29, 48, 49, 50, 51, 52, 30, 31, 32, 53, 33, 54, 58, 59 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 12, below 35, 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 }, conformers { { x { { 15973, 10, -4 }, { 36169, 10, -4 }, { -7267, 10, -4 }, { -89842, 10, -4 }, { 3349, 10, -4 }, { 73618, 10, -4 }, { 52494, 10, -4 }, { -79117, 10, -4 }, { 27942, 10, -4 }, { 16264, 10, -4 }, { 28131, 10, -4 }, { 16705, 10, -4 }, { 41728, 10, -4 }, { 27472, 10, -4 }, { 45107, 10, -4 }, { -7465, 10, -4 }, { 5089, 10, -3 }, { 57649, 10, -4 }, { -1998, 10, -3 }, { 63432, 10, -4 }, { 66812, 10, -4 }, { -29242, 10, -4 }, { -22466, 10, -4 }, { -43476, 10, -4 }, { 61173, 10, -4 }, { 14249, 10, -4 }, { -4099, 10, -3 }, { -34213, 10, -4 }, { -55653, 10, -4 }, { -61657, 10, -4 }, { -6136, 10, -3 }, { -7336, 10, -3 }, { -73068, 10, -4 }, { 37303, 10, -4 }, { 17395, 10, -4 }, { 25285, 10, -4 }, { 2068, 10, -3 }, { 1487, 10, -3 }, { 902, 10, -3 }, { 26427, 10, -4 }, { 2477, 10, -4 }, { 37816, 10, -4 }, { 48383, 10, -4 }, { 70563, 10, -4 }, { 76686, 10, -4 }, { -27491, 10, -4 }, { -15676, 10, -4 }, { 22283, 10, -4 }, { 4704, 10, -4 }, { 13971, 10, -4 }, { -4804, 10, -3 }, { -35607, 10, -4 }, { -57464, 10, -4 }, { -57263, 10, -4 }, { 75896, 10, -4 }, { 80836, 10, -4 }, { 56783, 10, -4 }, { -78579, 10, -4 }, { -78151, 10, -4 } }, y { { 1381, 10, -4 }, { 9142, 10, -4 }, { 35612, 10, -4 }, { -27421, 10, -4 }, { 20036, 10, -4 }, { -35677, 10, -4 }, { -35504, 10, -4 }, { -2057, 10, -3 }, { 16427, 10, -4 }, { 26506, 10, -4 }, { 6574, 10, -4 }, { 37035, 10, -4 }, { 372, 10, -4 }, { 8711, 10, -4 }, { -11536, 10, -4 }, { 25233, 10, -4 }, { 6545, 10, -4 }, { -17272, 10, -4 }, { 17247, 10, -4 }, { 808, 10, -4 }, { -111, 10, -2 }, { 18029, 10, -4 }, { 8966, 10, -4 }, { 2248, 10, -4 }, { -29697, 10, -4 }, { -6368, 10, -4 }, { 10529, 10, -4 }, { 1466, 10, -4 }, { -5547, 10, -4 }, { -9937, 10, -4 }, { -8657, 10, -4 }, { -17424, 10, -4 }, { -16158, 10, -4 }, { 22184, 10, -4 }, { 31871, 10, -4 }, { 11841, 10, -4 }, { -1401, 10, -4 }, { 32621, 10, -4 }, { 4468, 10, -3 }, { 42066, 10, -4 }, { 11277, 10, -4 }, { -16208, 10, -4 }, { 15836, 10, -4 }, { 5623, 10, -4 }, { -15124, 10, -4 }, { 2444, 10, -3 }, { 826, 10, -3 }, { -1374, 10, -3 }, { -11646, 10, -4 }, { 17, 10, -3 }, { 1168, 10, -3 }, { -5017, 10, -4 }, { -8053, 10, -4 }, { -5228, 10, -4 }, { -4434, 10, -3 }, { -31908, 10, -4 }, { -44049, 10, -4 }, { -21256, 10, -4 }, { -18914, 10, -4 } }, z { { -17762, 10, -4 }, { -25746, 10, -4 }, { 10732, 10, -4 }, { 343, 10, -4 }, { -2772, 10, -4 }, { 992, 10, -4 }, { -9003, 10, -4 }, { 843, 10, -4 }, { -399, 10, -3 }, { -2966, 10, -4 }, { 788, 10, -3 }, { -14028, 10, -4 }, { 10119, 10, -4 }, { -17138, 10, -4 }, { 3691, 10, -4 }, { 417, 10, -3 }, { 18636, 10, -4 }, { 5779, 10, -4 }, { 3594, 10, -4 }, { 20724, 10, -4 }, { 14296, 10, -4 }, { 13995, 10, -4 }, { -7352, 10, -4 }, { 2502, 10, -4 }, { -907, 10, -4 }, { -29667, 10, -4 }, { 13448, 10, -4 }, { -7897, 10, -4 }, { 1932, 10, -4 }, { 13681, 10, -4 }, { -1036, 10, -3 }, { 13002, 10, -4 }, { -10768, 10, -4 }, { -4035, 10, -4 }, { 6549, 10, -4 }, { 1709, 10, -3 }, { 6726, 10, -4 }, { -23885, 10, -4 }, { -12437, 10, -4 }, { -14266, 10, -4 }, { -7787, 10, -4 }, { -2881, 10, -4 }, { 23685, 10, -4 }, { 27352, 10, -4 }, { 1627, 10, -3 }, { 22595, 10, -4 }, { -15796, 10, -4 }, { -30575, 10, -4 }, { -28923, 10, -4 }, { -38435, 10, -4 }, { 21635, 10, -4 }, { -16504, 10, -4 }, { 23518, 10, -4 }, { -19813, 10, -4 }, { -3776, 10, -4 }, { 7006, 10, -4 }, { -12727, 10, -4 }, { 2165, 10, -3 }, { -19894, 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 "0053DF5300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1001347, 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 { 50788, 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 { "10533779 1 9583229496756424843", "11135609 201 11095869454831046333", "11135609 99 18260264192052793010", "11578821 258 9582982150929953715", "117089 54 18338525127473519306", "12013929 112 16226589820772274279", "12166972 35 17894915130674000893", "12522641 68 15002244250808810478", "12539747 72 11023520490290639580", "12623949 98 18130228147708027862", "13165053 103 18130777916659746431", "13512321 179 12966541198759948218", "13627167 48 10953729015772990287", "13782708 43 18040715905183763013", "13947930 73 18113908207685413179", "14068700 675 17385716963988511580", "14359421 15 17676480619225944763", "15131766 46 9583521976203134723", "15183329 4 15140950747723916097", "15510800 12 18187652413947413491", "17852330 53 16342878550564629507", "19301679 30 18272373040241670033", "1979834 28 17131563807413639685", "19841028 212 18335699459851482883", "20028762 73 18411417297933636210", "2026 5 18260258664847238467", "20609170 17 17698177149433866654", "20691028 202 10375576131916126458", "208703 8 18335698325674102707", "21424621 283 10519689104205517008", "21585482 310 18260556636297025355", "21792934 111 18060144194311250473", "229767 8 17983582897214452878", "23559900 14 15068628222791667069", "3383291 50 18334293189002001963", "3504750 166 18202562874658344849", "392239 28 16486961899730824144", "3986486 107 13479125761762166634", "406291 66 18409164389833863331", "4066623 53 12973876014657506990", "474113 269 18343293791755856319", "5104073 3 16988576645427283497", "5718773 13 18408602556861381011", "57676310 184 17337896832501584166", "59682541 52 14851599977692044736", "6712543 237 16200432455715013767", "9689198 14 10591763224939840473", "9980921 221 14924494248866722807" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63572, 10, -2 }, { 2352, 10, -2 }, { 392, 10, -2 }, { 207, 10, -2 }, { 2441, 10, -2 }, { 8, 10, -2 }, { -9, 10, -1 }, { 2892, 10, -2 }, { 667, 10, -2 }, { -309, 10, -2 }, { -45, 10, -2 }, { -176, 10, -2 }, { -27, 10, -2 }, { -51, 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 { 1362822, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3503, 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, 66, 115, 117, 53, 37, 103, 73, 113, 2, 6, 17, 104, 12, 40, 46, 64, 84, 42, 98, 89, 22, 47, 51, 81, 56, 32, 111, 92, 80, 26, 75, 119, 77, 83, 70, 96, 82, 57, 78, 114, 101, 71, 69, 45, 63, 30, 91, 86, 7, 14, 109, 65, 21, 76, 23, 118, 25, 16, 36, 62, 106, 18, 99, 105, 38, 15, 33, 116, 11, 55, 44, 88, 50, 94, 87, 19, 90, 58, 9, 34, 28, 110, 49, 27, 52, 85, 29, 102, 68, 10, 59, 39, 97, 48, 95, 67, 5, 74, 100, 112, 20, 54, 4, 72, 35, 43, 60, 107, 79, 3, 108, 13, 61, 8, 93, 41, 24, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.43", "10 0.3", "11 0.14", "13 -0.14", "14 0.66", "15 -0.15", "16 0.54", "17 -0.15", "18 0.09", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "25 0.41", "26 0.28", "27 -0.15", "28 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.06", "33 -0.06", "4 -0.75", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.73", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.4", "56 0.4", "57 0.4", "58 0.15", "59 0.15", "6 -0.85", "7 -0.85", "8 0.57", "9 0.06" } }, { 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 { 1, 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 2 acceptor", "1 3 acceptor", "1 4 anion", "1 5 donor", "1 6 donor", "1 7 donor", "3 6 7 25 cation", "6 13 15 17 18 20 21 rings", "6 19 22 23 24 27 28 rings", "6 8 29 30 31 32 33 rings" } } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }