PC-Compounds ::= { { id { id cid 89 }, 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 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 15, 15, 16 }, aid2 { 9, 13, 27, 14, 28, 14, 8, 21, 22, 11, 25, 26, 8, 9, 17, 18, 14, 19, 10, 11, 12, 13, 15, 20, 16, 16, 23, 24 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 7, bottom 14, below 19, 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 }, conformers { { x { { 7286, 10, -4 }, { -3951, 10, -3 }, { 33908, 10, -4 }, { 27234, 10, -4 }, { 39262, 10, -4 }, { -1336, 10, -3 }, { 15429, 10, -4 }, { 29266, 10, -4 }, { 4558, 10, -4 }, { -9508, 10, -4 }, { -17812, 10, -4 }, { -13632, 10, -4 }, { -30901, 10, -4 }, { 29856, 10, -4 }, { -26721, 10, -4 }, { -35355, 10, -4 }, { 13105, 10, -4 }, { 15239, 10, -4 }, { 31755, 10, -4 }, { -718, 10, -3 }, { 37204, 10, -4 }, { 48468, 10, -4 }, { -30204, 10, -4 }, { -45542, 10, -4 }, { -1891, 10, -3 }, { -3812, 10, -4 }, { -3591, 10, -3 }, { 34359, 10, -4 } }, y { { 7343, 10, -4 }, { 15041, 10, -4 }, { 17767, 10, -4 }, { 5458, 10, -4 }, { -15171, 10, -4 }, { 19932, 10, -4 }, { -11844, 10, -4 }, { -5327, 10, -4 }, { -2172, 10, -4 }, { -41, 10, -2 }, { 6763, 10, -4 }, { -17017, 10, -4 }, { 4619, 10, -4 }, { 6212, 10, -4 }, { -19161, 10, -4 }, { -8343, 10, -4 }, { -15398, 10, -4 }, { -20409, 10, -4 }, { -1748, 10, -4 }, { -25626, 10, -4 }, { -18462, 10, -4 }, { -10814, 10, -4 }, { -29256, 10, -4 }, { -10087, 10, -4 }, { 27977, 10, -4 }, { 21532, 10, -4 }, { 23048, 10, -4 }, { 25176, 10, -4 } }, z { { -15249, 10, -4 }, { 4353, 10, -4 }, { 285, 10, -4 }, { 18115, 10, -4 }, { 51, 10, -3 }, { -4329, 10, -4 }, { -357, 10, -3 }, { -3705, 10, -4 }, { -7942, 10, -4 }, { -3336, 10, -4 }, { -1715, 10, -4 }, { -853, 10, -4 }, { 2601, 10, -4 }, { 6179, 10, -4 }, { 3464, 10, -4 }, { 5191, 10, -4 }, { 6547, 10, -4 }, { -10414, 10, -4 }, { -13755, 10, -4 }, { -2264, 10, -4 }, { 9935, 10, -4 }, { 881, 10, -4 }, { 5447, 10, -4 }, { 8547, 10, -4 }, { -1815, 10, -4 }, { -7243, 10, -4 }, { 244, 10, -4 }, { 6698, 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 "0000005900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 498118, 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 { 50808, 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 { "10608611 8 18342457032208165288", "11132069 177 18410006654468616033", "12119455 92 17489020457883733191", "122479 349 18201440238256662753", "12251169 10 18408599232662299230", "12382932 28 18409733980022267635", "12500047 106 18338234864824266279", "12507560 40 18343021107722657962", "12633257 1 18340484448392427874", "12932764 1 17168135733027304014", "13296908 3 18410013255712244990", "13705890 14 11746932101296634734", "14289901 80 18341612688940655282", "14866123 147 16255619924841695446", "15219456 202 18273496775431987970", "15653759 3 18412544297436002290", "15775835 57 17274815909047599248", "16945 1 18041000605380369207", "17804303 29 18338526226889785918", "17834072 14 18262787579828194351", "18175812 5 18342740706224033990", "18186145 218 18059303058513683999", "19049666 15 18055638304601421014", "20361792 2 16226044509157150630", "20510252 161 18342464750812905825", "20528008 55 18341890784062732599", "20645476 183 13183024029380911053", "21065199 12 18412825810962027650", "21501925 9 18188494704315455639", "22169311 14 18342175535941390386", "23388829 49 17906446976140240407", "23402539 116 18341889689468766039", "23557571 272 18129955579955444615", "23559900 14 18412545375578373110", "2748010 2 17611193654729886991", "5104073 3 18410296912548043698", "69090 78 18342453716984263759", "84936 182 16967995754650716373", "90316 7 17967247581534692933", "9882013 296 18115865372689052388" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29583, 10, -2 }, { 706, 10, -2 }, { 192, 10, -2 }, { 101, 10, -2 }, { 156, 10, -2 }, { 7, 10, -2 }, { 12, 10, -2 }, { 34, 10, -2 }, { 186, 10, -2 }, { -5, 10, -1 }, { 1, 10, -2 }, { 55, 10, -2 }, { 17, 10, -2 }, { 35, 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 { 620283, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1657, 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, 75, 32, 71, 81, 82, 36, 58, 67, 84, 79, 10, 86, 50, 83, 73, 30, 20, 87, 74, 69, 59, 29, 9, 4, 28, 68, 97, 40, 89, 94, 54, 6, 95, 88, 72, 39, 45, 48, 53, 33, 22, 14, 76, 90, 7, 70, 43, 38, 46, 57, 15, 34, 62, 5, 52, 35, 78, 25, 2, 11, 31, 27, 66, 91, 16, 23, 3, 12, 85, 80, 56, 24, 37, 21, 26, 64, 8, 17, 60, 77, 96, 41, 19, 61, 18, 63, 44, 93, 13, 55, 51, 49, 65, 92, 47, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.57", "10 0.09", "11 0.1", "12 -0.15", "13 0.08", "14 0.66", "15 -0.15", "16 -0.15", "2 -0.53", "20 0.15", "21 0.36", "22 0.36", "23 0.15", "24 0.15", "25 0.4", "26 0.4", "27 0.45", "28 0.5", "3 -0.65", "4 -0.57", "5 -0.99", "6 -0.9", "7 0.06", "8 0.33", "9 0.42" } }, { 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 { 4, 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 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 cation", "1 6 donor", "3 3 4 14 anion", "6 10 11 12 13 15 16 rings" } } }, count { heavy-atom 16, 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 21 } } }