PC-Compounds ::= { { id { id cid 72676113 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { o, o, o, o, n, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 27, 27, 28, 28, 28, 29, 29, 30, 30, 32, 32, 33, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 25, 65, 26, 31, 35, 9, 33, 16, 17, 18, 15, 22, 26, 21, 24, 28, 26, 32, 64, 34, 11, 12, 14, 15, 16, 38, 39, 17, 40, 41, 18, 19, 20, 42, 21, 23, 43, 44, 45, 46, 47, 48, 49, 50, 20, 51, 52, 53, 54, 22, 25, 55, 24, 27, 29, 56, 57, 30, 58, 59, 60, 61, 31, 62, 31, 63, 33, 34, 36, 37, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, 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, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 22, above 6, top 21, bottom 25, below 55, parity any, type tetrahedral } }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 10014, 10, -4 }, { 22596, 10, -4 }, { -7136, 10, -3 }, { 67163, 10, -4 }, { 2081, 10, -4 }, { 9507, 10, -4 }, { -26162, 10, -4 }, { 31356, 10, -4 }, { 66063, 10, -4 }, { -5441, 10, -4 }, { -9194, 10, -4 }, { -2367, 10, -4 }, { 365, 10, -3 }, { -16685, 10, -4 }, { 7221, 10, -4 }, { 738, 10, -4 }, { 7032, 10, -4 }, { 10922, 10, -4 }, { 7756, 10, -4 }, { -5247, 10, -4 }, { -14319, 10, -4 }, { -1204, 10, -4 }, { -30668, 10, -4 }, { -363, 10, -2 }, { -7, 10, -3 }, { 2144, 10, -3 }, { -39172, 10, -4 }, { -27866, 10, -4 }, { -49902, 10, -4 }, { -52792, 10, -4 }, { -5807, 10, -3 }, { 45381, 10, -4 }, { 54783, 10, -4 }, { 52962, 10, -4 }, { -76155, 10, -4 }, { 54162, 10, -4 }, { 48146, 10, -4 }, { -19081, 10, -4 }, { -10001, 10, -4 }, { -11723, 10, -4 }, { 1904, 10, -4 }, { 654, 10, -4 }, { 5906, 10, -4 }, { 16111, 10, -4 }, { -3114, 10, -4 }, { 1044, 10, -3 }, { 17186, 10, -4 }, { 7601, 10, -4 }, { 19748, 10, -4 }, { 14794, 10, -4 }, { 15771, 10, -4 }, { 7307, 10, -4 }, { -14412, 10, -4 }, { -593, 10, -3 }, { -5, 10, -3 }, { -9329, 10, -4 }, { 2532, 10, -4 }, { -35327, 10, -4 }, { -1836, 10, -3 }, { -32197, 10, -4 }, { -34558, 10, -4 }, { -53479, 10, -4 }, { -59241, 10, -4 }, { 28452, 10, -4 }, { 1063, 10, -3 }, { -86908, 10, -4 }, { -74952, 10, -4 }, { -71633, 10, -4 }, { 54989, 10, -4 }, { 62293, 10, -4 }, { 44711, 10, -4 }, { 44772, 10, -4 }, { 56062, 10, -4 }, { 39856, 10, -4 } }, y { { 41281, 10, -4 }, { 28532, 10, -4 }, { 7194, 10, -4 }, { 6661, 10, -4 }, { -35389, 10, -4 }, { 1384, 10, -3 }, { 23545, 10, -4 }, { 7797, 10, -4 }, { 18754, 10, -4 }, { -6747, 10, -4 }, { -17579, 10, -4 }, { -13673, 10, -4 }, { -59111, 10, -4 }, { 338, 10, -3 }, { 911, 10, -4 }, { -29231, 10, -4 }, { -25715, 10, -4 }, { -47028, 10, -4 }, { -72828, 10, -4 }, { -66914, 10, -4 }, { 17017, 10, -4 }, { 23977, 10, -4 }, { 1664, 10, -4 }, { 14445, 10, -4 }, { 31441, 10, -4 }, { 17582, 10, -4 }, { -9429, 10, -4 }, { 37913, 10, -4 }, { 16635, 10, -4 }, { -7395, 10, -4 }, { 546, 10, -3 }, { 9743, 10, -4 }, { 1392, 10, -4 }, { 20382, 10, -4 }, { 20614, 10, -4 }, { -11488, 10, -4 }, { 32369, 10, -4 }, { -21769, 10, -4 }, { -13123, 10, -4 }, { -17179, 10, -4 }, { -6486, 10, -4 }, { -58283, 10, -4 }, { 339, 10, -3 }, { -5393, 10, -4 }, { -36506, 10, -4 }, { -25815, 10, -4 }, { -22414, 10, -4 }, { -30465, 10, -4 }, { -45113, 10, -4 }, { -49294, 10, -4 }, { -73722, 10, -4 }, { -80903, 10, -4 }, { -71, 10, -1 }, { -63844, 10, -4 }, { 31095, 10, -4 }, { 36611, 10, -4 }, { 24819, 10, -4 }, { -1958, 10, -3 }, { 42931, 10, -4 }, { 41297, 10, -4 }, { 40267, 10, -4 }, { 26841, 10, -4 }, { -16014, 10, -4 }, { -1724, 10, -4 }, { 45887, 10, -4 }, { 20124, 10, -4 }, { 25691, 10, -4 }, { 26213, 10, -4 }, { -1976, 10, -3 }, { -124, 10, -2 }, { -1257, 10, -3 }, { 39956, 10, -4 }, { 36842, 10, -4 }, { 29962, 10, -4 } }, z { { -15994, 10, -4 }, { 9675, 10, -4 }, { 8052, 10, -4 }, { 7854, 10, -4 }, { -1791, 10, -4 }, { -2523, 10, -4 }, { -591, 10, -4 }, { 4051, 10, -4 }, { 1097, 10, -4 }, { -4189, 10, -4 }, { -14634, 10, -4 }, { 9326, 10, -4 }, { -7367, 10, -4 }, { -2362, 10, -4 }, { -9471, 10, -4 }, { -15044, 10, -4 }, { 8069, 10, -4 }, { -2423, 10, -4 }, { -2773, 10, -4 }, { 1909, 10, -4 }, { -2486, 10, -4 }, { -3972, 10, -4 }, { 402, 10, -4 }, { 1262, 10, -4 }, { -17251, 10, -4 }, { 411, 10, -3 }, { 2445, 10, -4 }, { 164, 10, -4 }, { 3766, 10, -4 }, { 4971, 10, -4 }, { 5576, 10, -4 }, { 4226, 10, -4 }, { 9658, 10, -4 }, { -961, 10, -4 }, { 8547, 10, -4 }, { 16707, 10, -4 }, { -8032, 10, -4 }, { -12504, 10, -4 }, { -24635, 10, -4 }, { 13896, 10, -4 }, { 16438, 10, -4 }, { -1775, 10, -3 }, { -20082, 10, -4 }, { -912, 10, -3 }, { -2228, 10, -3 }, { -18863, 10, -4 }, { 5572, 10, -4 }, { 17945, 10, -4 }, { -8661, 10, -4 }, { 7605, 10, -4 }, { 4454, 10, -4 }, { -9978, 10, -4 }, { -2169, 10, -4 }, { 12273, 10, -4 }, { 4288, 10, -4 }, { -19928, 10, -4 }, { -25567, 10, -4 }, { 2193, 10, -4 }, { 1975, 10, -4 }, { -9284, 10, -4 }, { 8483, 10, -4 }, { 4198, 10, -4 }, { 65, 10, -2 }, { 6077, 10, -4 }, { -24535, 10, -4 }, { 10557, 10, -4 }, { -1085, 10, -4 }, { 16804, 10, -4 }, { 9591, 10, -4 }, { 23978, 10, -4 }, { 22119, 10, -4 }, { -904, 10, -4 }, { -14146, 10, -4 }, { -14762, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454F31100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1003481, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66149, 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 { "10050765 1 17979920411360848089", "10074138 170 18125704915194771266", "102385 1 17834958564112036293", "10940486 97 18046068430624899276", "1100329 8 18193276523113046669", "11014199 57 17761487398248344958", "11135926 11 18410568467010208165", "11297750 10 17541669313965463533", "11578080 2 16590256490760364749", "11719270 70 18410854348111615761", "13140716 1 18339365296523441041", "13540713 4 17900261897745498277", "13757389 114 18195253432361596670", "14028597 1 17703518688157540505", "14790565 3 18411136944101274816", "14866123 147 18196648712411925014", "15927050 60 18341895229465661006", "15968369 26 18115045043069302911", "16090146 7 18198931225684235968", "16728300 4 17751337518285539762", "18393751 57 18411415115899728586", "20028762 73 18342736368734553975", "21033648 29 18200584920894427712", "21583282 1 17097786917546043044", "21703447 108 17975130938377816619", "22223350 30 17768250463499305569", "22311459 1 18412263918230612993", "22956985 138 17905048054021915822", "23559900 14 17617653255362657579", "3178227 256 18338528520761200321", "3383291 50 18411976996992115666", "3411729 13 18341334383981916883", "3418910 222 17402898817949497282", "350125 39 18410574006711606241", "4093350 32 17060064679572958917", "4461854 278 18194419990053848283", "5171179 24 17834401111879835867", "5265222 85 18268998746773469476", "5385378 56 18270126712659178369", "5912855 24 17832708246710252028", "6669772 16 18272092677962325806", "6679774 75 18337655469520808050" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 71306, 10, -2 }, { 1371, 10, -2 }, { 856, 10, -2 }, { 12, 10, -1 }, { 371, 10, -2 }, { 2159, 10, -2 }, { -2, 10, -1 }, { -1398, 10, -2 }, { 66, 10, -1 }, { -428, 10, -2 }, { -23, 10, -1 }, { -54, 10, -2 }, { -15, 10, -2 }, { -66, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 154027, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 393, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 87, 98, 39, 46, 6, 10, 74, 33, 61, 89, 17, 105, 49, 100, 67, 30, 28, 99, 73, 103, 85, 52, 109, 53, 86, 70, 22, 69, 90, 54, 106, 41, 77, 117, 27, 68, 79, 51, 34, 71, 102, 25, 108, 20, 60, 64, 56, 36, 95, 31, 75, 112, 21, 115, 18, 32, 11, 84, 55, 15, 66, 8, 47, 78, 92, 35, 63, 48, 76, 43, 72, 13, 93, 44, 65, 116, 29, 88, 58, 37, 107, 80, 91, 62, 14, 114, 42, 2, 82, 38, 19, 24, 96, 59, 40, 110, 12, 16, 113, 9, 101, 23, 94, 81, 83, 111, 45, 7, 5, 97, 57, 104, 4, 50, 3, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "44", "1 -0.68", "10 0.18", "13 -0.19", "14 -0.18", "15 0.3", "16 0.27", "17 0.27", "18 0.37", "19 -0.2", "2 -0.57", "20 -0.2", "21 -0.33", "22 0.48", "24 -0.15", "25 0.28", "26 0.69", "27 -0.15", "28 0.26", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 0.06", "33 -0.04", "34 0.11", "35 0.28", "36 0.18", "37 0.18", "4 -0.02", "42 0.1", "5 -0.81", "51 0.1", "52 0.1", "53 0.1", "54 0.1", "58 0.15", "6 -0.66", "62 0.15", "63 0.15", "64 0.37", "65 0.4", "7 0.05", "8 -0.49", "9 -0.41" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 92, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 7 cation", "1 8 donor", "1 9 acceptor", "5 4 9 32 33 34 rings", "5 7 14 21 23 24 rings", "6 23 24 27 29 30 31 rings", "6 5 10 11 12 16 17 rings", "6 6 10 14 15 21 22 rings" } } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }