PC-Compounds ::= { { id { id cid 54448535 }, 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 }, element { cl, 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, 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 }, charge { { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 21, 21, 22, 23, 24, 24, 25, 26, 26, 28, 28, 28, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 29, 13, 16, 20, 31, 27, 32, 20, 27, 9, 10, 11, 12, 13, 14, 15, 20, 35, 17, 18, 27, 36, 37, 16, 24, 21, 28, 38, 39, 40, 41, 42, 26, 22, 43, 23, 44, 22, 23, 25, 25, 45, 46, 47, 29, 48, 49, 30, 50, 51, 52, 53, 30, 54, 33, 55, 56, 34, 57, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 15, bottom 20, below 35, parity any, type tetrahedral }, planar { left 21, ltop 13, lbottom 45, right 25, rtop 19, rbottom 49, parity any, type planar } }, 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 }, conformers { { x { { -99482, 10, -4 }, { -45866, 10, -4 }, { 66869, 10, -4 }, { 39694, 10, -4 }, { 57055, 10, -4 }, { 38783, 10, -4 }, { 40719, 10, -4 }, { -48209, 10, -4 }, { 50274, 10, -4 }, { 26932, 10, -4 }, { 45764, 10, -4 }, { -61112, 10, -4 }, { -38982, 10, -4 }, { -45005, 10, -4 }, { 59343, 10, -4 }, { -61831, 10, -4 }, { 22005, 10, -4 }, { 18127, 10, -4 }, { -533, 10, -4 }, { 58262, 10, -4 }, { -24472, 10, -4 }, { 8273, 10, -4 }, { 4395, 10, -4 }, { -72705, 10, -4 }, { -14853, 10, -4 }, { -74141, 10, -4 }, { 41035, 10, -4 }, { -48066, 10, -4 }, { -85006, 10, -4 }, { -85699, 10, -4 }, { 75009, 10, -4 }, { 35239, 10, -4 }, { 83911, 10, -4 }, { 34274, 10, -4 }, { 45487, 10, -4 }, { 42486, 10, -4 }, { 56703, 10, -4 }, { -50789, 10, -4 }, { -34573, 10, -4 }, { 66314, 10, -4 }, { 655, 10, -2 }, { 53536, 10, -4 }, { 28451, 10, -4 }, { 21523, 10, -4 }, { -2172, 10, -3 }, { 4604, 10, -4 }, { -2037, 10, -4 }, { -72351, 10, -4 }, { -17679, 10, -4 }, { -74764, 10, -4 }, { -42122, 10, -4 }, { -45616, 10, -4 }, { -58592, 10, -4 }, { -95312, 10, -4 }, { 81173, 10, -4 }, { 68589, 10, -4 }, { 42386, 10, -4 }, { 25406, 10, -4 }, { 90288, 10, -4 }, { 90261, 10, -4 }, { 77888, 10, -4 }, { 27296, 10, -4 }, { 43996, 10, -4 }, { 30884, 10, -4 } }, y { { -456, 10, -4 }, { -11491, 10, -4 }, { -24584, 10, -4 }, { 34933, 10, -4 }, { -9232, 10, -4 }, { 22441, 10, -4 }, { -402, 10, -4 }, { 622, 10, -4 }, { -10669, 10, -4 }, { -2591, 10, -4 }, { 12421, 10, -4 }, { -2671, 10, -4 }, { -3261, 10, -4 }, { 7801, 10, -4 }, { -5461, 10, -4 }, { -9557, 10, -4 }, { -11232, 10, -4 }, { 3871, 10, -4 }, { -6948, 10, -4 }, { -1443, 10, -3 }, { -1047, 10, -4 }, { -13411, 10, -4 }, { 1691, 10, -4 }, { 282, 10, -4 }, { -922, 10, -3 }, { -13767, 10, -4 }, { 23521, 10, -4 }, { 22651, 10, -4 }, { -3897, 10, -4 }, { -10808, 10, -4 }, { -29293, 10, -4 }, { 46466, 10, -4 }, { -40451, 10, -4 }, { 5818, 10, -3 }, { -1997, 10, -3 }, { 14162, 10, -4 }, { 12945, 10, -4 }, { 3509, 10, -4 }, { 6376, 10, -4 }, { 2244, 10, -4 }, { -13593, 10, -4 }, { -1364, 10, -4 }, { -16143, 10, -4 }, { 10494, 10, -4 }, { 8134, 10, -4 }, { -201, 10, -2 }, { 6734, 10, -4 }, { 5592, 10, -4 }, { -18309, 10, -4 }, { -19149, 10, -4 }, { 27145, 10, -4 }, { 27794, 10, -4 }, { 24558, 10, -4 }, { -14026, 10, -4 }, { -21062, 10, -4 }, { -33033, 10, -4 }, { 48767, 10, -4 }, { 44447, 10, -4 }, { -44293, 10, -4 }, { -36908, 10, -4 }, { -48682, 10, -4 }, { 55953, 10, -4 }, { 60204, 10, -4 }, { 67186, 10, -4 } }, z { { 1331, 10, -3 }, { -15871, 10, -4 }, { 3975, 10, -4 }, { 158, 10, -3 }, { 18093, 10, -4 }, { -17792, 10, -4 }, { -1689, 10, -4 }, { 5965, 10, -4 }, { -5241, 10, -4 }, { -2794, 10, -4 }, { 3204, 10, -4 }, { 2473, 10, -4 }, { -2562, 10, -4 }, { 18124, 10, -4 }, { -16282, 10, -4 }, { -9572, 10, -4 }, { -12573, 10, -4 }, { 5883, 10, -4 }, { -5, 10, -1 }, { 7074, 10, -4 }, { -1246, 10, -4 }, { -13675, 10, -4 }, { 478, 10, -3 }, { 9787, 10, -4 }, { -6149, 10, -4 }, { -14792, 10, -4 }, { -5814, 10, -4 }, { 16902, 10, -4 }, { 4617, 10, -4 }, { -7476, 10, -4 }, { 14764, 10, -4 }, { -5631, 10, -4 }, { 9718, 10, -4 }, { 3909, 10, -4 }, { -8484, 10, -4 }, { 13512, 10, -4 }, { 338, 10, -3 }, { 264, 10, -2 }, { 21099, 10, -4 }, { -12837, 10, -4 }, { -20298, 10, -4 }, { -24618, 10, -4 }, { -198, 10, -2 }, { 13782, 10, -4 }, { 3837, 10, -4 }, { -21425, 10, -4 }, { 11931, 10, -4 }, { 19247, 10, -4 }, { -11411, 10, -4 }, { -24195, 10, -4 }, { 888, 10, -3 }, { 26247, 10, -4 }, { 14658, 10, -4 }, { -11429, 10, -4 }, { 18546, 10, -4 }, { 22817, 10, -4 }, { -13611, 10, -4 }, { -10023, 10, -4 }, { 17728, 10, -4 }, { 1531, 10, -4 }, { 5734, 10, -4 }, { 12049, 10, -4 }, { 8522, 10, -4 }, { -1285, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033ED19700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 901738, 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 { 30517, 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 { "10 15 17131824383021712186", "10411042 1 18337386021306242356", "10952577 141 12605965221206569778", "11101153 10 18343025532220150041", "11135926 11 18059568063183041063", "11638347 137 18113622274912093579", "11719270 70 17489871531191800367", "12166972 35 18343865511410341648", "13673619 4 17603864452211937982", "13782708 43 17676201338998217258", "13835254 42 10375610195339544682", "14400156 188 18114458969033410354", "15131766 46 18050283970727204261", "15183329 4 17846225479036485597", "15419008 145 18200308801767756568", "15419008 47 16950556706070908909", "15510794 2 15864075364699367762", "1577012 14 18130227163886106477", "19301679 30 18122340174229598458", "20771845 65 18412258416614312360", "21130935 74 18262520433031714075", "21987483 16 18191588760470534587", "249057 25 18202008728712809921", "3004659 81 18060425729053480790", "397830 11 17824551996451365995", "4149490 64 18335988662023342315", "44317340 157 18262238949016130229", "4516262 110 18116715312922384220", "4625314 4 18409164433753564487", "6058803 2 17841132657637162846", "6086070 43 18189037720935610436", "68570916 9 18270678809351900039", "9962374 69 18336254722008986462" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67198, 10, -2 }, { 292, 10, -1 }, { 442, 10, -2 }, { 162, 10, -2 }, { 3416, 10, -2 }, { 778, 10, -2 }, { -7, 10, -2 }, { -1727, 10, -2 }, { -787, 10, -2 }, { -1473, 10, -2 }, { -6, 10, -1 }, { 32, 10, -2 }, { -34, 10, -2 }, { -481, 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 { 1394996, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3873, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 53, 64, 49, 45, 24, 23, 42, 22, 27, 65, 33, 44, 55, 52, 58, 26, 32, 57, 51, 8, 5, 13, 19, 47, 54, 3, 38, 4, 29, 56, 6, 40, 34, 62, 63, 41, 59, 61, 16, 17, 46, 35, 2, 60, 11, 7, 39, 21, 37, 12, 50, 30, 43, 14, 48, 9, 10, 25, 15, 20, 18, 66, 36, 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 { "39", "1 -0.18", "10 0.1", "11 0.43", "12 0.33", "13 0.33", "14 0.51", "16 0.04", "17 -0.15", "18 -0.15", "19 0.03", "2 -0.08", "20 0.66", "21 -0.11", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.18", "26 -0.15", "27 0.66", "29 0.18", "3 -0.43", "30 -0.15", "31 0.28", "32 0.28", "4 -0.43", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "54 0.15", "6 -0.57", "7 -0.84", "8 -0.18", "9 0.43" } }, { 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 { 12, 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 { "6", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "5 2 8 12 13 16 rings", "6 10 17 18 19 22 23 rings", "6 12 16 24 26 29 30 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }