PC-Compounds ::= { { id { id cid 3614032 }, 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 }, element { s, s, n, 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 }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 3, 12, 12, 14, 4, 10, 5, 6, 17, 7, 18, 19, 8, 20, 21, 9, 22, 23, 9, 24, 25, 26, 27, 11, 28, 12, 13, 14, 29, 15, 16, 30, 31, 32, 33, 34 }, order { 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, double, single, double, 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 }, conformers { { x { { 845, 10, -4 }, { 31329, 10, -4 }, { -8417, 10, -4 }, { -23104, 10, -4 }, { -28129, 10, -4 }, { -29325, 10, -4 }, { -43382, 10, -4 }, { -44575, 10, -4 }, { -49551, 10, -4 }, { -482, 10, -4 }, { 13096, 10, -4 }, { 15112, 10, -4 }, { 24591, 10, -4 }, { 35655, 10, -4 }, { 4997, 10, -3 }, { 56368, 10, -4 }, { -26351, 10, -4 }, { -24057, 10, -4 }, { -24495, 10, -4 }, { -25771, 10, -4 }, { -2609, 10, -3 }, { -47012, 10, -4 }, { -46664, 10, -4 }, { -48688, 10, -4 }, { -48274, 10, -4 }, { -4707, 10, -3 }, { -60473, 10, -4 }, { -482, 10, -3 }, { 25118, 10, -4 }, { 51019, 10, -4 }, { 55646, 10, -4 }, { 55958, 10, -4 }, { 66869, 10, -4 }, { 51235, 10, -4 } }, y { { -18708, 10, -4 }, { -14288, 10, -4 }, { -4648, 10, -4 }, { -4384, 10, -4 }, { 5828, 10, -4 }, { -2022, 10, -4 }, { 6062, 10, -4 }, { -1757, 10, -4 }, { 8416, 10, -4 }, { 5988, 10, -4 }, { 2524, 10, -4 }, { -10207, 10, -4 }, { 9831, 10, -4 }, { 1698, 10, -4 }, { 4992, 10, -4 }, { 10674, 10, -4 }, { -14321, 10, -4 }, { 3452, 10, -4 }, { 15864, 10, -4 }, { 747, 10, -3 }, { -9882, 10, -4 }, { -3467, 10, -4 }, { 13915, 10, -4 }, { 633, 10, -4 }, { -11732, 10, -4 }, { 18539, 10, -4 }, { 7874, 10, -4 }, { 15467, 10, -4 }, { 20103, 10, -4 }, { 12382, 10, -4 }, { -3817, 10, -4 }, { 3446, 10, -4 }, { 13146, 10, -4 }, { 19783, 10, -4 } }, z { { -5123, 10, -4 }, { -2164, 10, -4 }, { -1009, 10, -4 }, { -1646, 10, -4 }, { -11922, 10, -4 }, { 12169, 10, -4 }, { -12553, 10, -4 }, { 11449, 10, -4 }, { 1211, 10, -4 }, { 2848, 10, -4 }, { 2398, 10, -4 }, { -1645, 10, -4 }, { 5349, 10, -4 }, { 3254, 10, -4 }, { 5038, 10, -4 }, { -7656, 10, -4 }, { -5045, 10, -4 }, { -21821, 10, -4 }, { -9393, 10, -4 }, { 16361, 10, -4 }, { 19095, 10, -4 }, { -16596, 10, -4 }, { -19456, 10, -4 }, { 21321, 10, -4 }, { 8777, 10, -4 }, { 4632, 10, -4 }, { 493, 10, -4 }, { 5718, 10, -4 }, { 8713, 10, -4 }, { 13082, 10, -4 }, { 8278, 10, -4 }, { -15873, 10, -4 }, { -5808, 10, -4 }, { -10915, 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 "0037255000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 177526, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20466, 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 { "11089746 13 17275098445171174912", "11287383 113 17603308167583302120", "11471102 20 18272367551436755534", "11543360 7 14764058012813037242", "12236239 1 17203890743382711947", "12507557 5 17167863075719030053", "12507560 40 17749668502188810466", "12596602 18 15863787305189729940", "13214271 11 18113898269436181215", "13288520 33 13542466475059991529", "13583140 156 16878207740939630367", "13675066 3 17967816041529961738", "13760787 19 15195568983127102863", "13760787 5 18201438043417708718", "14123238 8 18040997353662799457", "14341114 176 17095525080372173476", "14911166 2 18060418040988278076", "15219456 202 18260829254992863183", "15375358 24 18259984851337075323", "17834072 33 16702299061702570444", "18186145 218 17846492660214407104", "19026448 4 17603866667734437362", "200 152 17846771902298584653", "20279233 1 18114183016967111155", "20325693 3 14764628612599071749", "204376 136 18411981368646544798", "20645477 56 18187642522331268455", "20645477 70 18341609253157047398", "22854114 59 18408605851127709675", "231179 274 18335698334464354294", "23402539 116 18410847785026891725", "23402655 69 17989202629327239989", "23557571 272 17385723560762495997", "23559900 14 17168994365699364098", "2916195 48 17386002905588642188", "293599 30 18341333370554173364", "296302 2 18186800274886394751", "300161 21 17274815839948184472", "3545911 37 18273498991767020555", "4072396 5 18342161251565940498", "449060 50 18260550030510268590", "474 4 18131631205252428763", "4990 188 16128380385010114188", "5104073 3 18189334576321746241", "542803 24 18261110772528889201", "602551 16 16878235241567968875", "633830 44 17916876724487856903", "81539 233 18408322164396270606", "9971528 1 16774076289461761416" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33199, 10, -2 }, { 1158, 10, -2 }, { 138, 10, -2 }, { 109, 10, -2 }, { 171, 10, -2 }, { 54, 10, -2 }, { 6, 10, -2 }, { -433, 10, -2 }, { 42, 10, -2 }, { 86, 10, -2 }, { 18, 10, -2 }, { -98, 10, -2 }, { -12, 10, -2 }, { 28, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 675617, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1955, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 12, 9, 3, 11, 15, 17, 8, 10, 6, 13, 7, 14, 4, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 0.24", "10 0.18", "12 0.08", "13 -0.15", "14 -0.14", "15 0.18", "2 -0.08", "28 0.15", "29 0.15", "3 -0.12", "4 0.51" } }, { 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 { 32, 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 { "4", "1 16 hydrophobe", "5 1 3 10 11 12 rings", "5 2 11 12 13 14 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 16, 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 } } }