PC-Compounds ::= { { id { id cid 68353006 }, 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 }, element { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 11, 12, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 25 }, aid2 { 8, 11, 9, 20, 13, 25, 8, 12, 14, 20, 33, 16, 23, 36, 8, 10, 15, 13, 17, 13, 26, 12, 18, 19, 16, 27, 28, 17, 29, 30, 31, 32, 21, 34, 22, 35, 24, 22, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, 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 }, conformers { { x { { 37391, 10, -4 }, { -28001, 10, -4 }, { -20112, 10, -4 }, { 31423, 10, -4 }, { -46851, 10, -4 }, { -68297, 10, -4 }, { 12314, 10, -4 }, { 26343, 10, -4 }, { -14795, 10, -4 }, { 272, 10, -3 }, { 50337, 10, -4 }, { 45177, 10, -4 }, { -10835, 10, -4 }, { -51083, 10, -4 }, { 8352, 10, -4 }, { -63716, 10, -4 }, { -5202, 10, -4 }, { 64069, 10, -4 }, { 541, 10, -2 }, { -35674, 10, -4 }, { 72681, 10, -4 }, { 67783, 10, -4 }, { -80591, 10, -4 }, { -32305, 10, -4 }, { -1523, 10, -3 }, { 6275, 10, -4 }, { -53049, 10, -4 }, { -43207, 10, -4 }, { 15296, 10, -4 }, { -61705, 10, -4 }, { -71517, 10, -4 }, { -8231, 10, -4 }, { -52389, 10, -4 }, { 67965, 10, -4 }, { 50381, 10, -4 }, { -61091, 10, -4 }, { 83347, 10, -4 }, { 74632, 10, -4 }, { -8384, 10, -3 }, { -79142, 10, -4 }, { -8866, 10, -3 }, { -2366, 10, -3 }, { -38217, 10, -4 }, { -23966, 10, -4 }, { -922, 10, -3 }, { -9938, 10, -4 } }, y { { -12658, 10, -4 }, { -16019, 10, -4 }, { 9751, 10, -4 }, { 7483, 10, -4 }, { -6716, 10, -4 }, { 16614, 10, -4 }, { -6144, 10, -4 }, { -2758, 10, -4 }, { -12695, 10, -4 }, { 3512, 10, -4 }, { -2546, 10, -4 }, { 774, 10, -3 }, { 236, 10, -4 }, { 1113, 10, -4 }, { -19076, 10, -4 }, { 8848, 10, -4 }, { -2235, 10, -3 }, { -3636, 10, -4 }, { 17257, 10, -4 }, { -14785, 10, -4 }, { 5913, 10, -4 }, { 16232, 10, -4 }, { 23758, 10, -4 }, { -21794, 10, -4 }, { 22718, 10, -4 }, { 1344, 10, -3 }, { -554, 10, -3 }, { 8091, 10, -4 }, { -27122, 10, -4 }, { 1546, 10, -3 }, { 1779, 10, -4 }, { -32456, 10, -4 }, { -6201, 10, -4 }, { -11666, 10, -4 }, { 2536, 10, -3 }, { 23297, 10, -4 }, { 5252, 10, -4 }, { 23568, 10, -4 }, { 29449, 10, -4 }, { 30817, 10, -4 }, { 16826, 10, -4 }, { -28344, 10, -4 }, { -21173, 10, -4 }, { 28984, 10, -4 }, { 22511, 10, -4 }, { 27364, 10, -4 } }, z { { 10242, 10, -4 }, { 3218, 10, -4 }, { -3583, 10, -4 }, { -4722, 10, -4 }, { -7867, 10, -4 }, { 1138, 10, -3 }, { 2101, 10, -4 }, { 1727, 10, -4 }, { 2828, 10, -4 }, { -949, 10, -4 }, { 5004, 10, -4 }, { -2938, 10, -4 }, { -587, 10, -4 }, { 3476, 10, -4 }, { 5516, 10, -4 }, { -73, 10, -4 }, { 588, 10, -3 }, { 7726, 10, -4 }, { -8334, 10, -4 }, { -8467, 10, -4 }, { 2264, 10, -4 }, { -5665, 10, -4 }, { 8233, 10, -4 }, { -19436, 10, -4 }, { -6971, 10, -4 }, { -3501, 10, -4 }, { 11973, 10, -4 }, { 6495, 10, -4 }, { 7732, 10, -4 }, { -8599, 10, -4 }, { -3175, 10, -4 }, { 8488, 10, -4 }, { -16371, 10, -4 }, { 13907, 10, -4 }, { -14542, 10, -4 }, { 14095, 10, -4 }, { 4248, 10, -4 }, { -9829, 10, -4 }, { 16999, 10, -4 }, { -11, 10, -4 }, { 5644, 10, -4 }, { -1959, 10, -3 }, { -28517, 10, -4 }, { -9061, 10, -4 }, { -16126, 10, -4 }, { 1418, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0412FBEE00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 747207, 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 { 50821, 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 17821451244801657481", "106641 1 12324248282626675798", "10906281 52 18335710454635567606", "11646440 116 16153426155947197708", "12236239 1 18408600392308906310", "12788726 201 18272091569480844960", "13533116 47 16588573233153300850", "14251764 18 18409729582408351123", "14394314 77 18335142028678550093", "14790565 3 18407761447693721037", "15183329 4 18262225707500328486", "1577012 14 18334855048217494462", "15840311 113 18264214617430718301", "17980427 23 18334015033601513526", "20621476 66 18410576180127737267", "21033648 29 17916566748967916128", "21236236 1 18408599262347418252", "21304303 64 18040154045762184245", "22224240 67 17458347434076199211", "23081809 10 18338507638392693286", "23402539 116 18338792420378034750", "23559900 14 18190452964958534912", "29717793 49 18341896312424315934", "350125 39 18335419075733375608", "397830 11 14707503558254176053", "4073 2 17313669373467200778", "4340502 62 16008748005064595858", "5104073 3 17677326259789180114", "5385378 56 18187081715899539154", "5758199 1 18409451362953528225", "59682541 35 17894921728624924273", "59755656 520 17167858690351718618", "6328613 192 18413672405293905105", "7226269 152 18341894087098610473" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49166, 10, -2 }, { 2022, 10, -2 }, { 242, 10, -2 }, { 109, 10, -2 }, { 574, 10, -2 }, { 12, 10, -2 }, { 24, 10, -2 }, { 1396, 10, -2 }, { -31, 10, -1 }, { 252, 10, -2 }, { 17, 10, -2 }, { 72, 10, -2 }, { -25, 10, -2 }, { -28, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1038435, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2778, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 100, 38, 103, 46, 77, 132, 39, 71, 150, 15, 2, 145, 85, 84, 88, 19, 87, 67, 97, 117, 58, 123, 115, 118, 75, 109, 6, 135, 28, 86, 54, 116, 147, 127, 99, 8, 9, 142, 114, 51, 153, 78, 26, 159, 63, 37, 98, 68, 104, 111, 18, 69, 80, 10, 61, 119, 74, 139, 66, 47, 32, 24, 25, 148, 41, 143, 30, 82, 12, 144, 113, 155, 101, 7, 34, 42, 126, 93, 129, 122, 128, 112, 131, 124, 121, 96, 60, 83, 158, 108, 14, 102, 57, 107, 140, 136, 33, 20, 55, 70, 90, 110, 62, 134, 106, 16, 48, 50, 149, 157, 44, 13, 125, 22, 105, 72, 23, 4, 31, 53, 52, 91, 76, 94, 156, 65, 152, 141, 95, 92, 5, 27, 138, 59, 151, 81, 89, 17, 29, 49, 146, 120, 43, 35, 11, 45, 154, 64, 56, 79, 133, 73, 36, 130, 40, 1, 137, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "10 -0.15", "11 0.04", "12 0.23", "13 0.08", "14 0.37", "15 -0.15", "16 0.27", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.16", "20 0.18", "21 -0.15", "22 -0.15", "23 0.27", "24 -0.3", "25 0.28", "26 0.15", "29 0.15", "3 -0.36", "32 0.15", "33 0.4", "34 0.15", "35 0.15", "36 0.36", "37 0.15", "38 0.15", "4 -0.57", "42 0.15", "43 0.15", "5 -0.87", "6 -0.9", "7 0.05", "8 0.33", "9 0.08" } }, { 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 { 8, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 cation", "1 6 donor", "5 1 4 8 11 12 rings", "6 11 12 18 19 21 22 rings", "6 7 9 10 13 15 17 rings" } } }, count { heavy-atom 25, 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 } } }