PC-Compounds ::= { { id { id cid 66545080 }, 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 }, element { s, o, o, o, 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, 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, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 12, 13, 24, 29, 22, 30, 31, 8, 10, 34, 12, 14, 31, 53, 54, 9, 32, 33, 19, 20, 15, 16, 12, 17, 18, 14, 21, 25, 17, 35, 18, 36, 37, 38, 22, 39, 26, 40, 23, 41, 24, 27, 28, 26, 27, 42, 43, 44, 45, 46, 47, 31, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, 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, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 55244, 10, -4 }, { -72298, 10, -4 }, { -5947, 10, -3 }, { -98493, 10, -4 }, { -9316, 10, -4 }, { 54675, 10, -4 }, { -99023, 10, -4 }, { -17145, 10, -4 }, { -31811, 10, -4 }, { 4787, 10, -4 }, { 32683, 10, -4 }, { 4712, 10, -3 }, { 7037, 10, -3 }, { 68039, 10, -4 }, { 11824, 10, -4 }, { 11697, 10, -4 }, { 25772, 10, -4 }, { 25645, 10, -4 }, { -38976, 10, -4 }, { -38251, 10, -4 }, { 83364, 10, -4 }, { -52581, 10, -4 }, { 94155, 10, -4 }, { -5902, 10, -3 }, { 79123, 10, -4 }, { -51855, 10, -4 }, { 92085, 10, -4 }, { 108082, 10, -4 }, { -78111, 10, -4 }, { -65524, 10, -4 }, { -92792, 10, -4 }, { -15179, 10, -4 }, { -14657, 10, -4 }, { -13883, 10, -4 }, { 6555, 10, -4 }, { 6615, 10, -4 }, { 31033, 10, -4 }, { 30403, 10, -4 }, { -34018, 10, -4 }, { -32759, 10, -4 }, { 84941, 10, -4 }, { 77619, 10, -4 }, { -56169, 10, -4 }, { 10052, 10, -3 }, { 11159, 10, -3 }, { 108602, 10, -4 }, { 114937, 10, -4 }, { -77439, 10, -4 }, { -73468, 10, -4 }, { -57914, 10, -4 }, { -72861, 10, -4 }, { -70673, 10, -4 }, { -9406, 10, -3 }, { -108908, 10, -4 } }, y { { -12327, 10, -4 }, { 975, 10, -4 }, { -21549, 10, -4 }, { 4687, 10, -4 }, { 155, 10, -3 }, { 11089, 10, -4 }, { 2448, 10, -3 }, { -6963, 10, -4 }, { -4883, 10, -4 }, { 1503, 10, -4 }, { 139, 10, -3 }, { 1334, 10, -4 }, { -4796, 10, -4 }, { 7722, 10, -4 }, { 1006, 10, -3 }, { -7111, 10, -4 }, { 10004, 10, -4 }, { -7166, 10, -4 }, { -14253, 10, -4 }, { 6416, 10, -4 }, { -9617, 10, -4 }, { -12326, 10, -4 }, { -1547, 10, -4 }, { -1027, 10, -4 }, { 15677, 10, -4 }, { 8345, 10, -4 }, { 1094, 10, -3 }, { -6413, 10, -4 }, { 12786, 10, -4 }, { -32277, 10, -4 }, { 13294, 10, -4 }, { -4907, 10, -4 }, { -17509, 10, -4 }, { 7973, 10, -4 }, { 16813, 10, -4 }, { -13876, 10, -4 }, { 16743, 10, -4 }, { -13908, 10, -4 }, { -23069, 10, -4 }, { 13779, 10, -4 }, { -19368, 10, -4 }, { 25449, 10, -4 }, { 1735, 10, -3 }, { 17188, 10, -4 }, { -3251, 10, -4 }, { -17339, 10, -4 }, { -2486, 10, -4 }, { 12707, 10, -4 }, { 21751, 10, -4 }, { -38185, 10, -4 }, { -28454, 10, -4 }, { -38731, 10, -4 }, { 31446, 10, -4 }, { 26123, 10, -4 } }, z { { 5835, 10, -4 }, { -1938, 10, -4 }, { -11977, 10, -4 }, { -6608, 10, -4 }, { -683, 10, -4 }, { -4963, 10, -4 }, { 512, 10, -3 }, { 7732, 10, -4 }, { 5153, 10, -4 }, { -629, 10, -4 }, { -535, 10, -4 }, { -485, 10, -4 }, { 2404, 10, -4 }, { -3372, 10, -4 }, { -9103, 10, -4 }, { 7894, 10, -4 }, { -9055, 10, -4 }, { 7941, 10, -4 }, { -2292, 10, -4 }, { 10196, 10, -4 }, { 4663, 10, -4 }, { -4692, 10, -4 }, { 974, 10, -4 }, { 353, 10, -4 }, { -7006, 10, -4 }, { 7798, 10, -4 }, { -4785, 10, -4 }, { 326, 10, -3 }, { 3553, 10, -4 }, { -4786, 10, -4 }, { 35, 10, -4 }, { 18335, 10, -4 }, { 5994, 10, -4 }, { -7071, 10, -4 }, { -15796, 10, -4 }, { 147, 10, -2 }, { -15773, 10, -4 }, { 14998, 10, -4 }, { -6283, 10, -4 }, { 16008, 10, -4 }, { 9183, 10, -4 }, { -11508, 10, -4 }, { 12027, 10, -4 }, { -7617, 10, -4 }, { 13134, 10, -4 }, { 2685, 10, -4 }, { -4328, 10, -4 }, { 14504, 10, -4 }, { -743, 10, -4 }, { 411, 10, -4 }, { 2381, 10, -4 }, { -11954, 10, -4 }, { 10586, 10, -4 }, { 3532, 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 "03F765B800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1083581, 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 { 55905, 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 { "10162869 55 12535623873827940672", "10299344 5 18411136948855126002", "11135926 11 17095237033958740291", "11315181 36 18131637802986898891", "12013929 2 18342740694188282438", "12082328 90 18410008870993975143", "12089408 11 18409167744835648318", "12144603 126 18334857203605281579", "12522641 33 18413392016970729342", "14040221 8 17917434194211195961", "14118638 360 16056609707124003434", "14251764 18 18409450310913413142", "14251764 46 18410855455833201000", "15061470 23 18410009927355612504", "15065858 18 16702299053270962926", "15183329 4 17676761046071819930", "15247644 1 13830132793099315708", "15347591 1 17533513471159017328", "15419008 47 15913327975296282802", "15461852 350 18343304807213119478", "15510794 2 17313109652458702587", "1577012 14 18334007302951011107", "16087824 20 18186801352939387364", "16728433 110 12895064124288616899", "18335252 98 11963387431865319760", "20105231 36 14851606583072346776", "21792934 111 18410006651329521288", "21792961 116 15068613881853271086", "232437 2 18187083957502688995", "249057 3 16845569841954479489", "3092352 35 18260266361433452587", "33684 2 18335139782863347320", "4339292 15 17059767940704978751", "44389302 135 18340761552275092962", "4625314 4 18272088331017227556", "4874694 18 17561363967647026311", "5381727 24 17967817172103399555", "58083652 198 15626221350898359195", "59521270 166 18343580712492564165", "6009941 240 16588310522841331042", "6126387 218 18408604759836809809", "6691757 9 17846506941941190995", "67123 10 18333732416406172385", "99344 41 18412546513381268430" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60926, 10, -2 }, { 3954, 10, -2 }, { 192, 10, -2 }, { 92, 10, -2 }, { 16, 10, -1 }, { 74, 10, -2 }, { 1, 10, -2 }, { -826, 10, -2 }, { 122, 10, -2 }, { -41, 10, -1 }, { 32, 10, -2 }, { -33, 10, -2 }, { 5, 10, -2 }, { -264, 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 { 1315567, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3362, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 10, 36, 13, 43, 12, 11, 21, 38, 30, 20, 17, 24, 41, 46, 35, 34, 26, 9, 32, 7, 47, 45, 44, 33, 16, 1, 15, 23, 3, 31, 49, 8, 37, 6, 29, 22, 42, 14, 4, 19, 48, 18, 5, 25, 27, 40, 28, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.08", "10 0.1", "11 0.05", "12 0.33", "13 0.04", "14 0.23", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.14", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.14", "29 0.34", "3 -0.36", "30 0.28", "31 0.57", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.87", "53 0.37", "54 0.37", "6 -0.57", "7 -0.8", "8 0.51", "9 -0.14" } }, { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 acceptor", "1 7 donor", "5 1 6 12 13 14 rings", "6 10 11 15 16 17 18 rings", "6 13 14 21 23 25 27 rings", "6 9 19 20 22 24 26 rings" } } }, count { heavy-atom 31, 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 9 } } }