PC-Compounds ::= { { id { id cid 16195481 }, 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 }, element { s, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 4, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 24, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 5, 6, 10, 21, 26, 22, 27, 23, 28, 12, 15, 33, 16, 26, 38, 15, 26, 41, 42, 12, 14, 29, 30, 31, 32, 15, 16, 17, 18, 19, 20, 22, 34, 24, 35, 25, 36, 23, 37, 24, 25, 23, 39, 40, 43, 44, 45, 46, 47, 48 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { -4872, 10, -3 }, { 40926, 10, -4 }, { 15005, 10, -4 }, { 38233, 10, -4 }, { -51386, 10, -4 }, { -42009, 10, -4 }, { 4083, 10, -4 }, { 38553, 10, -4 }, { 21563, 10, -4 }, { -63361, 10, -4 }, { -17864, 10, -4 }, { -3916, 10, -4 }, { 21013, 10, -4 }, { -25583, 10, -4 }, { 15573, 10, -4 }, { 32679, 10, -4 }, { 15075, 10, -4 }, { -24555, 10, -4 }, { -33571, 10, -4 }, { 38496, 10, -4 }, { -39777, 10, -4 }, { 20879, 10, -4 }, { 32554, 10, -4 }, { -31697, 10, -4 }, { -40714, 10, -4 }, { 33099, 10, -4 }, { 5264, 10, -4 }, { 50157, 10, -4 }, { -23526, 10, -4 }, { -17132, 10, -4 }, { 886, 10, -4 }, { -4857, 10, -4 }, { 809, 10, -4 }, { 5978, 10, -4 }, { -18451, 10, -4 }, { -34358, 10, -4 }, { 47564, 10, -4 }, { 47051, 10, -4 }, { -30888, 10, -4 }, { -46992, 10, -4 }, { -65278, 10, -4 }, { -71709, 10, -4 }, { -3186, 10, -4 }, { 1605, 10, -4 }, { 9697, 10, -4 }, { 53283, 10, -4 }, { 48362, 10, -4 }, { 58324, 10, -4 } }, y { { -15238, 10, -4 }, { 38566, 10, -4 }, { -30142, 10, -4 }, { -33612, 10, -4 }, { -1194, 10, -3 }, { -27729, 10, -4 }, { 20369, 10, -4 }, { 13259, 10, -4 }, { 27835, 10, -4 }, { -14383, 10, -4 }, { 30234, 10, -4 }, { 31988, 10, -4 }, { 4093, 10, -4 }, { 18846, 10, -4 }, { 17943, 10, -4 }, { 2252, 10, -4 }, { -6862, 10, -4 }, { 6157, 10, -4 }, { 21283, 10, -4 }, { -1038, 10, -3 }, { -2065, 10, -4 }, { -19525, 10, -4 }, { -21284, 10, -4 }, { -4365, 10, -4 }, { 10759, 10, -4 }, { 25914, 10, -4 }, { -3742, 10, -3 }, { -34555, 10, -4 }, { 39559, 10, -4 }, { 28637, 10, -4 }, { 40697, 10, -4 }, { 34032, 10, -4 }, { 13637, 10, -4 }, { -586, 10, -3 }, { 4237, 10, -4 }, { 31234, 10, -4 }, { -11091, 10, -4 }, { 11883, 10, -4 }, { -14252, 10, -4 }, { 12792, 10, -4 }, { -21828, 10, -4 }, { -11049, 10, -4 }, { -3096, 10, -3 }, { -45621, 10, -4 }, { -41635, 10, -4 }, { -45049, 10, -4 }, { -31945, 10, -4 }, { -28742, 10, -4 } }, z { { -9969, 10, -4 }, { -17545, 10, -4 }, { 14561, 10, -4 }, { -233, 10, -4 }, { -239, 10, -2 }, { -6651, 10, -4 }, { 10998, 10, -4 }, { -10518, 10, -4 }, { -228, 10, -3 }, { -1202, 10, -4 }, { 14785, 10, -4 }, { 8798, 10, -4 }, { 3176, 10, -4 }, { 8578, 10, -4 }, { 3842, 10, -4 }, { -4229, 10, -4 }, { 9502, 10, -4 }, { 14059, 10, -4 }, { -2483, 10, -4 }, { -5402, 10, -4 }, { -2805, 10, -4 }, { 8349, 10, -4 }, { 92, 10, -3 }, { 833, 10, -3 }, { -8211, 10, -4 }, { -958, 10, -3 }, { 7114, 10, -4 }, { -8002, 10, -4 }, { 13567, 10, -4 }, { 25626, 10, -4 }, { 13404, 10, -4 }, { -1942, 10, -4 }, { 17827, 10, -4 }, { 15331, 10, -4 }, { 22831, 10, -4 }, { -6766, 10, -4 }, { -11314, 10, -4 }, { -15907, 10, -4 }, { 12761, 10, -4 }, { -16841, 10, -4 }, { 5613, 10, -4 }, { -6175, 10, -4 }, { 4519, 10, -4 }, { 13352, 10, -4 }, { -1962, 10, -4 }, { -7837, 10, -4 }, { -18487, 10, -4 }, { -3588, 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 "00F71F9900000024" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 783913, 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 { 60945, 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 { "10622 236 18269265781774452607", "10928967 22 17916865850042061999", "10940486 97 17979086985520201340", "11069576 57 18411976987948227852", "11315621 136 18409731746707969062", "11387372 6 11734632788209664492", "11607047 403 18128234849159461738", "12553582 1 17756436963052616984", "12788726 201 17917721163052250321", "13009979 54 17987521416098196216", "13726171 33 17488204705897813633", "13911987 19 17901687164703632100", "14117953 113 17984702208703903077", "14415361 349 17696470681031737342", "14931854 50 18339082695652791621", "15537594 2 18200883997316568277", "17138139 8 17984696981063922613", "17909252 39 18273214231071763666", "19319366 153 18267017452410017222", "20775438 99 17624661916330739359", "20775530 9 18339349774247369563", "21054139 6 18340773736453369540", "21634736 98 18264497191423320984", "22393880 68 18338514136271556093", "235170 7 17531514478027246189", "23559900 14 18339910520708748353", "238 59 18261671588068044827", "238918 7 16329615506717299377", "24771293 8 18339645530744577178", "312425 83 18040704849659213445", "4017518 198 16832346801617966037", "4280585 95 18118961383043279218", "44062 13 18268423547773299477", "4409770 3 17542805543432566120", "46194498 28 18040428923727027141", "463206 1 18340770330126896993", "4756261 7 18048558717451347946", "7471813 234 18340482271034061842", "86090 222 17621870316362615299" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54052, 10, -2 }, { 1174, 10, -2 }, { 549, 10, -2 }, { 151, 10, -2 }, { 949, 10, -2 }, { 6, 10, -1 }, { -32, 10, -2 }, { 548, 10, -2 }, { -619, 10, -2 }, { -563, 10, -2 }, { -23, 10, -2 }, { 75, 10, -2 }, { -37, 10, -2 }, { -286, 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 { 11353, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3085, 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 { 36, 49, 63, 31, 61, 44, 21, 65, 12, 13, 40, 14, 27, 19, 53, 29, 32, 41, 6, 64, 50, 22, 37, 23, 43, 33, 56, 4, 59, 26, 51, 58, 52, 42, 34, 30, 20, 45, 48, 11, 28, 24, 54, 7, 16, 25, 10, 1, 60, 46, 15, 57, 3, 47, 66, 39, 62, 17, 55, 8, 18, 35, 9, 38, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 1.45", "10 -0.98", "11 0.14", "12 0.37", "13 0.09", "14 -0.14", "15 0.41", "16 0.12", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.38", "20 -0.15", "21 -0.01", "22 0.08", "23 0.08", "24 -0.15", "25 -0.15", "26 0.65", "27 0.28", "28 0.28", "3 -0.36", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.36", "40 0.15", "41 0.42", "42 0.42", "5 -0.65", "6 -0.65", "7 -0.82", "8 -0.55", "9 -0.66" } }, { 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 { 7, 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 { "12", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 7 9 15 cation", "6 13 16 17 20 22 23 rings", "6 14 18 19 21 24 25 rings", "6 8 9 13 15 16 26 rings" } } }, count { heavy-atom 28, 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 6 } } }