PC-Compounds ::= { { id { id cid 38503 }, 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 }, element { f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 22, 10, 5, 6, 10, 8, 10, 11, 12, 23, 7, 9, 8, 13, 15, 14, 24, 25, 26, 27, 28, 29, 30, 16, 31, 16, 17, 18, 19, 32, 33, 34, 35, 20, 36, 21, 37, 22, 38, 22, 39 }, order { single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, 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 }, conformers { { x { { 61065, 10, -4 }, { -16828, 10, -4 }, { -21858, 10, -4 }, { 697, 10, -4 }, { -36242, 10, -4 }, { -17137, 10, -4 }, { -3356, 10, -4 }, { 5368, 10, -4 }, { -25804, 10, -4 }, { -12849, 10, -4 }, { -40265, 10, -4 }, { -39767, 10, -4 }, { 1698, 10, -4 }, { -20767, 10, -4 }, { 20056, 10, -4 }, { -7038, 10, -4 }, { -3012, 10, -3 }, { 27043, 10, -4 }, { 26779, 10, -4 }, { 40926, 10, -4 }, { 40662, 10, -4 }, { 47737, 10, -4 }, { -42343, 10, -4 }, { -36591, 10, -4 }, { -51196, 10, -4 }, { -36723, 10, -4 }, { -36646, 10, -4 }, { -36065, 10, -4 }, { -50656, 10, -4 }, { -35849, 10, -4 }, { 12362, 10, -4 }, { -2982, 10, -4 }, { -38033, 10, -4 }, { -34691, 10, -4 }, { -24967, 10, -4 }, { 21829, 10, -4 }, { 21356, 10, -4 }, { 46435, 10, -4 }, { 45967, 10, -4 } }, y { { 288, 10, -4 }, { -3142, 10, -3 }, { -8945, 10, -4 }, { -1719, 10, -3 }, { -11478, 10, -4 }, { 4491, 10, -4 }, { 6794, 10, -4 }, { -5115, 10, -4 }, { 15532, 10, -4 }, { -19752, 10, -4 }, { -19061, 10, -4 }, { -19321, 10, -4 }, { 19856, 10, -4 }, { 28553, 10, -4 }, { -369, 10, -3 }, { 30709, 10, -4 }, { 40172, 10, -4 }, { -2831, 10, -4 }, { -3223, 10, -4 }, { -1484, 10, -4 }, { -1877, 10, -4 }, { -1009, 10, -4 }, { -251, 10, -3 }, { 14764, 10, -4 }, { -19552, 10, -4 }, { -29394, 10, -4 }, { -13955, 10, -4 }, { -14205, 10, -4 }, { -20156, 10, -4 }, { -29524, 10, -4 }, { 21863, 10, -4 }, { 40788, 10, -4 }, { 38642, 10, -4 }, { 4149, 10, -3 }, { 49463, 10, -4 }, { -3192, 10, -4 }, { -3891, 10, -4 }, { -806, 10, -4 }, { -1503, 10, -4 } }, z { { -422, 10, -4 }, { 678, 10, -4 }, { -9, 10, -3 }, { 485, 10, -4 }, { -387, 10, -4 }, { -125, 10, -4 }, { 175, 10, -4 }, { 273, 10, -4 }, { -314, 10, -4 }, { 393, 10, -4 }, { 12193, 10, -4 }, { -1296, 10, -3 }, { 563, 10, -4 }, { -79, 10, -4 }, { 91, 10, -4 }, { 4, 10, -2 }, { -28, 10, -3 }, { 12081, 10, -4 }, { -12074, 10, -4 }, { 11907, 10, -4 }, { -12249, 10, -4 }, { -257, 10, -4 }, { -607, 10, -4 }, { -588, 10, -4 }, { 12887, 10, -4 }, { 12526, 10, -4 }, { 21188, 10, -4 }, { -21916, 10, -4 }, { -13915, 10, -4 }, { -13084, 10, -4 }, { 922, 10, -4 }, { 657, 10, -4 }, { -7697, 10, -4 }, { 9579, 10, -4 }, { -2942, 10, -4 }, { 21608, 10, -4 }, { -21467, 10, -4 }, { 21241, 10, -4 }, { -21718, 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 "0000966700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 776507, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35606, 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 { "10006869 2 18122627150863236587", "10319926 262 18268972247441724418", "10411042 1 18194402414677978363", "104564 63 18410013213194848303", "10493431 412 18196943158458947161", "10498660 4 18338233761170840428", "11315181 36 17894912949785155950", "11833330 49 18335982055519329505", "12107183 9 17829881037385633554", "12173636 292 18266457603085535756", "12236239 1 17676203594103720650", "12390115 104 18127704737503092433", "12403259 415 17918270948993705768", "12553582 1 18337955704909060491", "12788726 201 18262532479960713968", "13140716 1 18120941860840342563", "13583140 156 17844787249672646882", "138480 1 16104730619798713777", "13965767 371 17535750694349845332", "14420673 8 17760638175993738282", "14790565 3 18337969955921940865", "15806764 133 17847063277170183968", "15961568 22 18123179367483349728", "16087824 20 18339640033350722189", "16752209 62 18336255786675156891", "16945 1 18410855503357844875", "17357779 13 18200859773342173645", "1813 80 18199482115369126295", "18222031 100 18198615717349670319", "18927931 339 18412548704088558326", "19141452 34 17774726467165970167", "200 152 15936403468440726042", "20028762 73 17912936268689966119", "20510252 161 18342178838670813152", "20600515 1 18056497255079422751", "21029758 11 18339633564105749919", "21029758 27 18262524809286344851", "21041028 32 18264218066078538161", "22182313 1 18129394712739421839", "2297311 6 18339654411977517382", "2334 1 17689715681154397491", "23366157 5 17539124369311106461", "23402539 116 18342734143619767135", "23419403 2 17345449627011820673", "23557571 272 18272375269835825932", "23558518 356 18115596932664344042", "23559900 14 18056199077765935750", "23845131 108 17693394243645676257", "2748010 2 18267290097213820909", "283562 15 18410853248731967323", "3091708 16 9204214683593142201", "335352 9 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source "openeye.com", release "2012.01.18" }, value fval { 2349, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.19", "10 0.84", "13 -0.15", "14 -0.14", "15 0.09", "16 -0.15", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.19", "24 0.15", "3 -0.48", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.66", "5 0.3", "6 0.12", "7 0.09", "8 0.28", "9 -0.15" } }, { 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 { 2, 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 { "7", "1 2 acceptor", "1 4 acceptor", "1 4 donor", "3 5 11 12 hydrophobe", "6 15 18 19 20 21 22 rings", "6 3 4 6 7 8 10 rings", "6 6 7 9 13 14 16 rings" } } }, count { heavy-atom 22, 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 } } }