PC-Compound ::= { id { id cid 6857753 }, 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 { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 17, 17, 18, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 29, 29, 31, 31, 32, 33, 34, 34, 34 }, aid2 { 16, 23, 28, 20, 30, 34, 28, 30, 32, 33, 9, 10, 16, 21, 11, 14, 35, 12, 22, 36, 17, 18, 20, 24, 25, 16, 17, 20, 37, 19, 38, 39, 18, 19, 23, 27, 40, 41, 26, 42, 43, 44, 45, 46, 30, 47, 48, 29, 49, 50, 51, 52, 53, 54, 55, 28, 56, 57, 58, 59, 60, 31, 32, 33, 61, 62, 63, 64, 65, 66 }, order { double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 16, below 21, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 14, below 35, parity any, type tetrahedral }, tetrahedral { center 10, above 8, top 22, bottom 12, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 16, top 17, bottom 20, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 18, top 19, bottom 23, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 2, top 29, bottom 15, below 49, parity counterclockwise, 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 }, conformers { { x { { 22894, 10, -4 }, { -39382, 10, -4 }, { 42667, 10, -4 }, { 18424, 10, -4 }, { -35967, 10, -4 }, { 23131, 10, -4 }, { -57993, 10, -4 }, { 21673, 10, -4 }, { 6877, 10, -4 }, { 3204, 10, -3 }, { 1584, 10, -4 }, { 43575, 10, -4 }, { 23875, 10, -4 }, { -3138, 10, -4 }, { -22343, 10, -4 }, { 22893, 10, -4 }, { 12366, 10, -4 }, { -11532, 10, -4 }, { -17125, 10, -4 }, { 37273, 10, -4 }, { 24509, 10, -4 }, { 37048, 10, -4 }, { -34044, 10, -4 }, { 51635, 10, -4 }, { 5343, 10, -3 }, { -16432, 10, -4 }, { -26391, 10, -4 }, { -3134, 10, -3 }, { -4539, 10, -3 }, { 25601, 10, -4 }, { -56776, 10, -4 }, { -46513, 10, -4 }, { -64182, 10, -4 }, { 7053, 10, -4 }, { 6798, 10, -4 }, { 26398, 10, -4 }, { 23375, 10, -4 }, { -438, 10, -4 }, { -3043, 10, -4 }, { 8404, 10, -4 }, { 15998, 10, -4 }, { -23879, 10, -4 }, { -1686, 10, -3 }, { 19174, 10, -4 }, { 35116, 10, -4 }, { 21459, 10, -4 }, { 4326, 10, -3 }, { 43224, 10, -4 }, { -30211, 10, -4 }, { 57406, 10, -4 }, { 58854, 10, -4 }, { 45034, 10, -4 }, { 5852, 10, -3 }, { 48594, 10, -4 }, { 61156, 10, -4 }, { -12219, 10, -4 }, { -13043, 10, -4 }, { -33398, 10, -4 }, { -3124, 10, -3 }, { -17717, 10, -4 }, { -59361, 10, -4 }, { -40405, 10, -4 }, { -7357, 10, -3 }, { 497, 10, -4 }, { 1469, 10, -4 }, { 1035, 10, -3 } }, y { { -13899, 10, -4 }, { -16809, 10, -4 }, { -28487, 10, -4 }, { 26979, 10, -4 }, { -38673, 10, -4 }, { 39221, 10, -4 }, { 24536, 10, -4 }, { 3808, 10, -4 }, { 4643, 10, -4 }, { 5914, 10, -4 }, { -8934, 10, -4 }, { -4781, 10, -4 }, { -20596, 10, -4 }, { 11023, 10, -4 }, { -3537, 10, -4 }, { -10566, 10, -4 }, { -18348, 10, -4 }, { -12443, 10, -4 }, { 10853, 10, -4 }, { -18908, 10, -4 }, { 13343, 10, -4 }, { 20439, 10, -4 }, { -3467, 10, -4 }, { -3035, 10, -4 }, { -4151, 10, -4 }, { -25605, 10, -4 }, { -9615, 10, -4 }, { -27559, 10, -4 }, { 6074, 10, -4 }, { 30117, 10, -4 }, { 3259, 10, -4 }, { 1907, 10, -3 }, { 14849, 10, -4 }, { 35285, 10, -4 }, { 10969, 10, -4 }, { 4276, 10, -4 }, { -30654, 10, -4 }, { 2148, 10, -3 }, { 5897, 10, -4 }, { -28247, 10, -4 }, { -1441, 10, -3 }, { 16405, 10, -4 }, { 16357, 10, -4 }, { 10164, 10, -4 }, { 13273, 10, -4 }, { 23634, 10, -4 }, { 22036, 10, -4 }, { 23255, 10, -4 }, { -463, 10, -4 }, { 6263, 10, -4 }, { -11173, 10, -4 }, { -3068, 10, -4 }, { 5531, 10, -4 }, { -5855, 10, -4 }, { -11874, 10, -4 }, { -2719, 10, -3 }, { -33587, 10, -4 }, { -3077, 10, -4 }, { -1938, 10, -3 }, { -11077, 10, -4 }, { -5983, 10, -4 }, { 25612, 10, -4 }, { 17681, 10, -4 }, { 3571, 10, -3 }, { 30923, 10, -4 }, { 45323, 10, -4 } }, z { { 2581, 10, -3 }, { -7235, 10, -4 }, { -9674, 10, -4 }, { -16274, 10, -4 }, { -11016, 10, -4 }, { 2709, 10, -4 }, { -1572, 10, -4 }, { 9031, 10, -4 }, { 3369, 10, -4 }, { -2992, 10, -4 }, { -189, 10, -3 }, { -3822, 10, -4 }, { 2807, 10, -4 }, { 13118, 10, -4 }, { 4818, 10, -4 }, { 14001, 10, -4 }, { -7199, 10, -4 }, { -1293, 10, -4 }, { 7097, 10, -4 }, { -4123, 10, -4 }, { 20799, 10, -4 }, { -3997, 10, -4 }, { -5435, 10, -4 }, { -16885, 10, -4 }, { 7948, 10, -4 }, { -6831, 10, -4 }, { 18482, 10, -4 }, { -8498, 10, -4 }, { -2226, 10, -4 }, { -508, 10, -3 }, { 557, 10, -3 }, { -6363, 10, -4 }, { 5677, 10, -4 }, { -18832, 10, -4 }, { -5481, 10, -4 }, { -12275, 10, -4 }, { 7135, 10, -4 }, { 14974, 10, -4 }, { 22797, 10, -4 }, { -9679, 10, -4 }, { -16773, 10, -4 }, { 13724, 10, -4 }, { -2405, 10, -4 }, { 29845, 10, -4 }, { 23523, 10, -4 }, { 19173, 10, -4 }, { -12869, 10, -4 }, { 4586, 10, -4 }, { -15309, 10, -4 }, { -16949, 10, -4 }, { -18273, 10, -4 }, { -25633, 10, -4 }, { 8408, 10, -4 }, { 17599, 10, -4 }, { 6965, 10, -4 }, { -16831, 10, -4 }, { -111, 10, -4 }, { 23789, 10, -4 }, { 17486, 10, -4 }, { 25016, 10, -4 }, { 10538, 10, -4 }, { -12415, 10, -4 }, { 10207, 10, -4 }, { -1008, 10, -3 }, { -27157, 10, -4 }, { -21663, 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 "0068A41900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1180494, 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 { 61898, 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 { "10074138 170 15015388353862762675", "11578080 2 17916572288600456953", "12166972 35 18272091565618380937", "12422481 6 18118090724268904424", "12788726 201 17970624074279557768", "13224815 77 18268429207838705435", "13583140 156 17967825929161609371", "13617811 41 17620460742672304951", "13944108 23 16964055122626395309", "14020679 6 17894642435222269507", "14068700 686 17694497444217380849", "14117953 113 18197215845467703871", "14790565 3 18127698136881949153", "15001296 14 18337107990107865429", "15082195 135 18266727151359785983", "15238133 3 17822286834646451528", "1601671 61 18409445860768170868", "16090146 7 17988659471327391723", "17349148 13 17418374667041022731", "17818456 19 18343023255475805737", "17844677 252 18337959003565107199", "18681886 176 18272082829596651130", "20691752 17 17604133930553420378", "20715895 44 18270117903644441221", "21033648 29 18199734865863206377", "21285901 2 18195253213280932444", "22149856 69 18131358514813407723", "22393880 68 18272087240111488470", "23558518 356 17899417768244638283", "23559900 14 18060133245558840122", "24771293 8 18265321984760069432", "249057 3 18340770351396329695", "335352 9 18272650095660142543", "338550 245 18410857706654579093", "340366 18 18410575067878822935", "350125 39 18269840826524545561", "392239 28 9222936089459117021", "4144715 1 18042702615384321089", "460360 51 18130245829481821131", "633830 44 17968095377596965978" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65862, 10, -2 }, { 1204, 10, -2 }, { 396, 10, -2 }, { 162, 10, -2 }, { 1057, 10, -2 }, { 108, 10, -2 }, { -49, 10, -2 }, { 16, 10, -1 }, { 109, 10, -2 }, { -4, 10, -2 }, { 183, 10, -2 }, { -99, 10, -2 }, { 13, 10, -2 }, { -78, 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 { 1436874, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3545, 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, 13, 27, 6, 18, 24, 26, 11, 5, 16, 30, 19, 7, 23, 17, 29, 25, 4, 12, 9, 15, 28, 14, 22, 10, 2, 20, 3, 8, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "30", "1 -0.57", "11 -0.28", "12 0.06", "13 0.12", "15 0.14", "16 0.45", "17 0.14", "18 -0.28", "2 -0.43", "20 0.45", "22 0.06", "23 0.46", "26 0.2", "28 0.66", "29 -0.18", "3 -0.57", "30 0.66", "31 -0.15", "32 -0.01", "33 -0.01", "34 0.28", "4 -0.43", "5 -0.57", "6 -0.57", "61 0.15", "62 0.15", "63 0.15", "7 -0.28", "8 0.06", "9 0.14" } }, { 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 { 56, 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 { "12", "1 1 acceptor", "1 13 anion", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 12 24 25 hydrophobe", "5 7 29 31 32 33 rings", "6 2 15 18 23 26 28 rings", "6 8 10 12 13 16 20 rings", "6 8 9 11 13 16 17 rings", "6 9 11 14 15 18 19 rings" } } }, count { heavy-atom 34, atom-chiral 6, atom-chiral-def 4, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }