PC-Compound ::= { id { id cid 22394458 }, 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 }, element { cl, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31, 33, 34, 34, 35, 35 }, aid2 { 36, 33, 36, 19, 10, 31, 32, 62, 32, 14, 15, 16, 11, 19, 47, 20, 21, 24, 27, 12, 13, 37, 14, 38, 39, 15, 40, 41, 42, 43, 44, 45, 17, 18, 46, 48, 49, 50, 51, 52, 53, 20, 22, 23, 25, 23, 54, 26, 27, 55, 56, 29, 57, 28, 58, 30, 29, 32, 59, 31, 60, 33, 34, 35, 61, 36, 63 }, order { single, single, single, double, single, single, single, single, double, 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, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, double, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -49169, 10, -4 }, { -26438, 10, -4 }, { -1462, 10, -4 }, { 3321, 10, -4 }, { 60292, 10, -4 }, { 72187, 10, -4 }, { -419, 10, -2 }, { -9008, 10, -4 }, { 2082, 10, -3 }, { 12796, 10, -4 }, { -21709, 10, -4 }, { -32268, 10, -4 }, { -2658, 10, -3 }, { -36971, 10, -4 }, { -3147, 10, -3 }, { -46831, 10, -4 }, { -5233, 10, -3 }, { -57511, 10, -4 }, { 477, 10, -4 }, { 13028, 10, -4 }, { 31853, 10, -4 }, { 19058, 10, -4 }, { 30986, 10, -4 }, { 17878, 10, -4 }, { 42426, 10, -4 }, { 41161, 10, -4 }, { 9664, 10, -4 }, { 51798, 10, -4 }, { 52401, 10, -4 }, { -158, 10, -3 }, { -5183, 10, -4 }, { 62341, 10, -4 }, { -15974, 10, -4 }, { -19483, 10, -4 }, { -30914, 10, -4 }, { -35705, 10, -4 }, { -20225, 10, -4 }, { -40915, 10, -4 }, { -28394, 10, -4 }, { -18584, 10, -4 }, { -34823, 10, -4 }, { -28828, 10, -4 }, { -44862, 10, -4 }, { -35262, 10, -4 }, { -23038, 10, -4 }, { -38695, 10, -4 }, { -7241, 10, -4 }, { -5805, 10, -3 }, { -44429, 10, -4 }, { -59113, 10, -4 }, { -6275, 10, -3 }, { -53289, 10, -4 }, { -65089, 10, -4 }, { 15421, 10, -4 }, { 13032, 10, -4 }, { 27437, 10, -4 }, { 42994, 10, -4 }, { 40395, 10, -4 }, { 60664, 10, -4 }, { -6305, 10, -4 }, { -14187, 10, -4 }, { 67452, 10, -4 }, { -3535, 10, -3 } }, y { { 33365, 10, -4 }, { 24742, 10, -4 }, { -11226, 10, -4 }, { 40356, 10, -4 }, { -21534, 10, -4 }, { -2685, 10, -4 }, { -27708, 10, -4 }, { -22172, 10, -4 }, { -978, 10, -4 }, { 33181, 10, -4 }, { -25974, 10, -4 }, { -15129, 10, -4 }, { -3932, 10, -3 }, { -14606, 10, -4 }, { -37988, 10, -4 }, { -26921, 10, -4 }, { -40513, 10, -4 }, { -16084, 10, -4 }, { -14855, 10, -4 }, { -12046, 10, -4 }, { -1344, 10, -4 }, { -19729, 10, -4 }, { -1308, 10, -3 }, { 9592, 10, -4 }, { 7724, 10, -4 }, { -15929, 10, -4 }, { 20347, 10, -4 }, { -6951, 10, -4 }, { 4689, 10, -4 }, { 18827, 10, -4 }, { 317, 10, -2 }, { -9822, 10, -4 }, { 36059, 10, -4 }, { 49054, 10, -4 }, { 49732, 10, -4 }, { 37227, 10, -4 }, { -27179, 10, -4 }, { -17173, 10, -4 }, { -5295, 10, -4 }, { -46812, 10, -4 }, { -43061, 10, -4 }, { -11042, 10, -4 }, { -7026, 10, -4 }, { -47914, 10, -4 }, { -35848, 10, -4 }, { -24311, 10, -4 }, { -24487, 10, -4 }, { -39599, 10, -4 }, { -47792, 10, -4 }, { -44699, 10, -4 }, { -16912, 10, -4 }, { -5984, 10, -4 }, { -16935, 10, -4 }, { -29165, 10, -4 }, { 563, 10, -3 }, { 13635, 10, -4 }, { 16839, 10, -4 }, { -25076, 10, -4 }, { 11671, 10, -4 }, { 9678, 10, -4 }, { 57747, 10, -4 }, { -23383, 10, -4 }, { 58961, 10, -4 } }, z { { -26485, 10, -4 }, { -9437, 10, -4 }, { 30983, 10, -4 }, { 12208, 10, -4 }, { -28439, 10, -4 }, { -2398, 10, -3 }, { -3273, 10, -4 }, { 1225, 10, -3 }, { 1431, 10, -3 }, { 19409, 10, -4 }, { 18016, 10, -4 }, { 15751, 10, -4 }, { 12327, 10, -4 }, { 1181, 10, -4 }, { -2131, 10, -4 }, { -17021, 10, -4 }, { -2123, 10, -3 }, { -182, 10, -2 }, { 19366, 10, -4 }, { 12255, 10, -4 }, { 6085, 10, -4 }, { 2563, 10, -4 }, { -1435, 10, -4 }, { 23768, 10, -4 }, { 474, 10, -3 }, { -10757, 10, -4 }, { 1741, 10, -3 }, { -12209, 10, -4 }, { -4572, 10, -4 }, { 9114, 10, -4 }, { 6123, 10, -4 }, { -21816, 10, -4 }, { -1977, 10, -4 }, { -4903, 10, -4 }, { -1338, 10, -3 }, { -16613, 10, -4 }, { 28816, 10, -4 }, { 22204, 10, -4 }, { 18681, 10, -4 }, { 12804, 10, -4 }, { 18543, 10, -4 }, { -5262, 10, -4 }, { 1036, 10, -4 }, { -4743, 10, -4 }, { -882, 10, -3 }, { -2393, 10, -3 }, { 2523, 10, -4 }, { -30541, 10, -4 }, { -23329, 10, -4 }, { -13705, 10, -4 }, { -27798, 10, -4 }, { -17999, 10, -4 }, { -10326, 10, -4 }, { -1286, 10, -4 }, { 32685, 10, -4 }, { 27311, 10, -4 }, { 1059, 10, -3 }, { -16553, 10, -4 }, { -5713, 10, -4 }, { 5869, 10, -4 }, { -1202, 10, -4 }, { -34886, 10, -4 }, { -16897, 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 "0155B65A0000000D" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 560122, 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 { 71196, 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 { "10049733 234 18410847793780812069", "11410812 94 18408043992834525486", "11477941 20 18192457310210408284", "11513181 2 17838047470652937903", "11621639 254 17825137967245482228", "12788726 201 18188194451926271819", "12977781 61 17843943885599885674", "13165053 182 17024898049899420140", "13690498 29 18411143523843219703", "13761468 95 18124051043674123403", "14114211 80 17911521996299165641", "14289585 56 18343015635818844087", "15264996 19 18189605069874430269", "16993438 75 18270962336610529487", "18603816 31 14688080385356080054", "20764821 26 17828722281015853825", "20775438 99 17911479217522570517", "21033650 10 17968388896332167082", "21304303 282 17604159151149847224", "21304303 94 17907847406119834329", "21860390 5 17759504965492316203", "24893989 43 17408747386531785893", "354706 132 18186793661396973644", "4066623 53 18191007087973512652", "437795 70 18411410740008626903", "46194498 28 17761491791473161123", "5080951 261 18268444442789143162", "5081480 168 18122639502662042283", "58260988 114 12894506569594691548" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70318, 10, -2 }, { 132, 10, -1 }, { 73, 10, -1 }, { 288, 10, -2 }, { 128, 10, -1 }, { 591, 10, -2 }, { -39, 10, -2 }, { -731, 10, -2 }, { -1535, 10, -2 }, { -1381, 10, -2 }, { -15, 10, -1 }, { 124, 10, -2 }, { -68, 10, -2 }, { 287, 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 { 1510111, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 393, 10, 0 } } } } }, 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 { 13, 94, 89, 8, 72, 28, 78, 68, 63, 98, 101, 77, 86, 100, 97, 62, 81, 37, 103, 11, 85, 10, 18, 66, 17, 21, 55, 70, 48, 91, 45, 30, 26, 65, 38, 36, 93, 75, 43, 73, 12, 1, 46, 50, 25, 42, 2, 71, 69, 32, 6, 7, 90, 22, 14, 57, 9, 59, 87, 76, 64, 27, 67, 34, 61, 102, 58, 31, 92, 79, 16, 51, 15, 56, 74, 40, 54, 82, 29, 35, 60, 19, 80, 41, 39, 53, 47, 33, 96, 88, 44, 99, 52, 49, 5, 83, 4, 23, 84, 95, 20, 3, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "40", "1 -0.12", "10 -0.41", "11 0.3", "14 0.27", "15 0.27", "16 0.27", "19 0.71", "2 -0.08", "20 -0.24", "21 -0.15", "22 -0.15", "24 0.44", "25 -0.15", "26 -0.15", "27 0.11", "28 0.09", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.14", "32 0.63", "33 0.04", "34 -0.15", "35 -0.15", "36 0.16", "4 -0.02", "47 0.37", "5 -0.65", "54 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.5", "63 0.15", "7 -0.81", "8 -0.73", "9 0.05" } }, { 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 { 92, 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 { "14", "1 10 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 donor", "1 9 cation", "3 16 17 18 hydrophobe", "3 5 6 32 anion", "5 2 33 34 35 36 rings", "5 4 10 27 30 31 rings", "5 9 20 21 22 23 rings", "6 21 23 25 26 28 29 rings", "6 7 11 12 13 14 15 rings" } } }, count { heavy-atom 36, 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 2 } }