PC-Compounds ::= { { id { id cid 20885131 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 13, 14, 14, 15, 16, 16, 16, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 10, 17, 12, 20, 6, 12, 29, 8, 20, 36, 7, 11, 28, 18, 19, 10, 13, 12, 13, 14, 15, 30, 31, 32, 33, 15, 34, 35, 17, 20, 21, 22, 23, 37, 24, 38, 26, 39, 27, 40, 25, 41, 25, 42, 43, 27, 44, 45 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 11, below 28, 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 }, conformers { { x { { 38097, 10, -4 }, { -24029, 10, -4 }, { 45119, 10, -4 }, { -29491, 10, -4 }, { 25634, 10, -4 }, { -43815, 10, -4 }, { -48468, 10, -4 }, { 1694, 10, -3 }, { -6277, 10, -4 }, { 21029, 10, -4 }, { -50904, 10, -4 }, { -20404, 10, -4 }, { 3253, 10, -4 }, { -223, 10, -3 }, { 11348, 10, -4 }, { 43466, 10, -4 }, { 43992, 10, -4 }, { -42003, 10, -4 }, { -59219, 10, -4 }, { 38298, 10, -4 }, { 48533, 10, -4 }, { 49542, 10, -4 }, { -4629, 10, -3 }, { -63506, 10, -4 }, { -57042, 10, -4 }, { 5396, 10, -3 }, { 54466, 10, -4 }, { -46116, 10, -4 }, { -26024, 10, -4 }, { -48845, 10, -4 }, { -47547, 10, -4 }, { -6176, 10, -3 }, { 5, 10, -3 }, { -9239, 10, -4 }, { 14286, 10, -4 }, { 21707, 10, -4 }, { -33703, 10, -4 }, { -64352, 10, -4 }, { 48258, 10, -4 }, { 50096, 10, -4 }, { -41282, 10, -4 }, { -71881, 10, -4 }, { -60387, 10, -4 }, { 57811, 10, -4 }, { 58714, 10, -4 } }, y { { -17455, 10, -4 }, { -13356, 10, -4 }, { 3455, 10, -4 }, { -12296, 10, -4 }, { -4082, 10, -4 }, { -1156, 10, -3 }, { 2756, 10, -4 }, { -8996, 10, -4 }, { -13577, 10, -4 }, { -14539, 10, -4 }, { -18816, 10, -4 }, { -13157, 10, -4 }, { -8897, 10, -4 }, { -1868, 10, -3 }, { -19273, 10, -4 }, { 666, 10, -3 }, { -784, 10, -4 }, { 12989, 10, -4 }, { 572, 10, -3 }, { 1435, 10, -4 }, { 19756, 10, -4 }, { 4986, 10, -4 }, { 26183, 10, -4 }, { 18915, 10, -4 }, { 29147, 10, -4 }, { 25425, 10, -4 }, { 18036, 10, -4 }, { -16913, 10, -4 }, { -11184, 10, -4 }, { -14051, 10, -4 }, { -29223, 10, -4 }, { -18827, 10, -4 }, { -4852, 10, -4 }, { -2276, 10, -3 }, { -23732, 10, -4 }, { -4031, 10, -4 }, { 10985, 10, -4 }, { -2161, 10, -4 }, { 25706, 10, -4 }, { -606, 10, -4 }, { 34149, 10, -4 }, { 21223, 10, -4 }, { 3942, 10, -3 }, { 35576, 10, -4 }, { 22401, 10, -4 } }, z { { -8537, 10, -4 }, { 17366, 10, -4 }, { 27113, 10, -4 }, { -5145, 10, -4 }, { 1788, 10, -3 }, { -3361, 10, -4 }, { -1794, 10, -4 }, { 7897, 10, -4 }, { 2047, 10, -4 }, { -4316, 10, -4 }, { -14777, 10, -4 }, { 5468, 10, -4 }, { 11089, 10, -4 }, { -1022, 10, -3 }, { -13335, 10, -4 }, { 4202, 10, -4 }, { -7599, 10, -4 }, { -8728, 10, -4 }, { 6585, 10, -4 }, { 17044, 10, -4 }, { 4405, 10, -4 }, { -19119, 10, -4 }, { -7284, 10, -4 }, { 8028, 10, -4 }, { 1094, 10, -4 }, { -7118, 10, -4 }, { -18885, 10, -4 }, { 5944, 10, -4 }, { -14619, 10, -4 }, { -24433, 10, -4 }, { -15449, 10, -4 }, { -13315, 10, -4 }, { 20681, 10, -4 }, { -17442, 10, -4 }, { -22819, 10, -4 }, { 27271, 10, -4 }, { -15443, 10, -4 }, { 12028, 10, -4 }, { 13505, 10, -4 }, { -28437, 10, -4 }, { -1271, 10, -3 }, { 14546, 10, -4 }, { 2209, 10, -4 }, { -689, 10, -3 }, { -27877, 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 "013EAE8B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 971093, 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 { 40612, 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 14346078662944990039", "10378564 45 17418098689590841278", "10556698 54 17272265974333342617", "10721379 63 18265626390366856454", "10763959 59 18412272739918560548", "11101153 10 18266177426016974173", "11595378 159 17023463040990308229", "11796584 16 10375333084133034438", "12403259 415 17846498158015619763", "12596602 18 16660361481070487713", "13690498 29 17130982234962298631", "14211702 104 9223219750685113293", "14251751 18 10231758868314754292", "14347329 18 18411702092792952984", "14347332 77 12247689253108170459", "14739800 52 18114172090665424736", "14747281 78 17058392305655550885", "14848178 5 10087638191381613229", "15163728 17 18410295796020290647", "15183329 4 15554447379684330985", "15188451 53 8070024442092052473", "15238133 3 18335692850228889768", "15684393 108 12966543410214183505", "1601671 61 18411979169860471124", "16067690 210 17749103383472733457", "17857418 61 11743836962868365421", "19377110 9 17022628597954562003", "19438510 23 17823704264555346932", "19958102 18 12391507534732984993", "20567600 247 11743847941010606628", "20691028 202 18198342845762523121", "20775438 99 13542165213696528084", "21033648 29 18343862238296933506", "21302155 148 18334012757654598013", "21968339 14 14045159927616036754", "22061861 79 16128658565340739829", "22122407 14 17968664950823130560", "22393880 68 17489866055166298887", "23559900 14 18267866082008338086", "23569914 152 15622590549119093645", "249057 25 18188749730561940699", "25122255 55 9943805578005118389", "2748736 6 18335693902448956549", "2838139 119 18409165541158833396", "29717793 49 14477248149749850986", "312425 54 8142095264286530127", "3680242 22 17603583002387871764", "3882209 13 16411285646097454086", "439807 62 11887661906414978077", "44249763 50 17917131888895572293", "44317340 157 17846785104548290703", "465052 167 11458416956381937918", "5104073 3 16805603706908069314", "59682541 52 15984826986745700733", "7808743 9 18409166619385502567", "8863177 126 8430311346639361072" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5378, 10, -1 }, { 173, 10, -1 }, { 294, 10, -2 }, { 184, 10, -2 }, { 1032, 10, -2 }, { 14, 10, -1 }, { -53, 10, -2 }, { 1296, 10, -2 }, { 233, 10, -2 }, { 168, 10, -2 }, { 9, 10, -1 }, { -234, 10, -2 }, { -1, 10, -2 }, { -82, 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 { 11697, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 292, 10, 0 } } } } }, 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 { 1, 20, 4, 23, 31, 3, 2, 21, 27, 14, 25, 9, 22, 19, 8, 16, 24, 28, 10, 12, 11, 30, 7, 29, 32, 34, 33, 5, 6, 15, 18, 26, 13, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.2", "10 0.1", "12 0.54", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.09", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.54", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "29 0.37", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.55", "6 0.44", "7 -0.14", "8 0.12", "9 0.09" } }, { 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 { 44, 10, -1 } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 16 17 21 22 26 27 rings", "6 7 18 19 23 24 25 rings", "6 8 9 10 13 14 15 rings", "7 1 5 8 10 16 17 20 rings" } } }, count { heavy-atom 27, 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 4 } } }