PC-Compounds ::= { { id { id cid 59237695 }, 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 }, element { o, o, c, 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, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 13, 13 }, aid2 { 12, 25, 12, 5, 6, 7, 8, 9, 10, 11, 14, 15, 8, 16, 9, 17, 18, 19, 12, 20, 21, 13, 22, 23, 24 }, order { single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -46029, 10, -4 }, { -26471, 10, -4 }, { 16792, 10, -4 }, { -11049, 10, -4 }, { 31677, 10, -4 }, { 10439, 10, -4 }, { 9223, 10, -4 }, { -3481, 10, -4 }, { -4697, 10, -4 }, { -25933, 10, -4 }, { 37027, 10, -4 }, { -32464, 10, -4 }, { 44965, 10, -4 }, { 35152, 10, -4 }, { 35996, 10, -4 }, { 16219, 10, -4 }, { 14046, 10, -4 }, { -8311, 10, -4 }, { -1048, 10, -3 }, { -29022, 10, -4 }, { -29886, 10, -4 }, { 3434, 10, -3 }, { 48535, 10, -4 }, { 4801, 10, -3 }, { -5025, 10, -3 } }, y { { 5354, 10, -4 }, { 16057, 10, -4 }, { -6047, 10, -4 }, { -6523, 10, -4 }, { -5784, 10, -4 }, { -1724, 10, -4 }, { -10606, 10, -4 }, { -1963, 10, -4 }, { -10846, 10, -4 }, { -6749, 10, -4 }, { 7214, 10, -4 }, { 6095, 10, -4 }, { 15523, 10, -4 }, { -13936, 10, -4 }, { -7951, 10, -4 }, { 1869, 10, -4 }, { -13982, 10, -4 }, { 1458, 10, -4 }, { -14395, 10, -4 }, { -8541, 10, -4 }, { -1501, 10, -3 }, { 9851, 10, -4 }, { 24702, 10, -4 }, { 13346, 10, -4 }, { 1367, 10, -3 } }, z { { -964, 10, -4 }, { -5253, 10, -4 }, { 669, 10, -4 }, { 2367, 10, -4 }, { -235, 10, -4 }, { 12311, 10, -4 }, { -10123, 10, -4 }, { 13161, 10, -4 }, { -9275, 10, -4 }, { 3265, 10, -4 }, { -5663, 10, -4 }, { -1447, 10, -4 }, { 1188, 10, -4 }, { -6715, 10, -4 }, { 9626, 10, -4 }, { 20785, 10, -4 }, { -19259, 10, -4 }, { 22276, 10, -4 }, { -17765, 10, -4 }, { 13634, 10, -4 }, { -277, 10, -3 }, { -15865, 10, -4 }, { -3351, 10, -4 }, { 11365, 10, -4 }, { -4007, 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 "0387E53F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 226928, 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 { 2543, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11031198 65 17846778473071254551", "11132069 177 15936408948512982267", "12006461 19 10375868580460431356", "12138202 97 18130788983741383159", "12251169 10 14490476399897362922", "12670546 177 17059770134631224772", "13705890 14 11384114137734903730", "13760787 5 17274836735133183354", "14252887 29 13117991198453991744", "14350558 41 10375872995749985272", "14911166 2 16702303468439268914", "14943859 89 18334857225022134699", "14993402 34 15554447405174416926", "15209294 21 17095237016799508308", "16945 1 16702302343084315722", "177051 138 9151176454492716336", "18186145 218 18059028245358459542", "19026448 4 18261684726431369490", "19026448 5 18260821618367145650", "201361 129 17823130134031310522", "20281407 28 9151163268584376135", "20645476 183 18130222769966062998", "20645477 56 18334017211113086282", "20645477 70 17703239429558170358", "20871999 31 17417241173120564495", "21293036 1 17275386512342533146", "21339142 149 17604152652384741259", "22713019 99 14333130784114799220", "22926399 37 17847067700342628128", "23114952 82 17701271225875448564", "23402539 116 18187079602870301767", "23402655 69 17274256141970944881", "23557571 272 18263382415291980963", "23559900 14 16702025331606844952", "2748010 2 16485266568954821162", "4047638 21 18261116253070474866", "4175511 318 18059575831865560710" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2558, 10, -1 }, { 763, 10, -2 }, { 135, 10, -2 }, { 107, 10, -2 }, { 54, 10, -2 }, { 28, 10, -2 }, { 2, 10, -1 }, { 42, 10, -1 }, { -107, 10, -2 }, { 28, 10, -2 }, { -3, 10, -1 }, { 7, 10, -2 }, { -11, 10, -2 }, { 22, 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 { 523609, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 147, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 18, 16, 7, 14, 9, 3, 4, 19, 12, 2, 11, 8, 6, 17, 13, 15, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.65", "10 0.2", "11 -0.29", "12 0.66", "13 -0.3", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.57", "22 0.15", "23 0.15", "24 0.15", "25 0.5", "3 -0.14", "4 -0.14", "5 0.28", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { "5", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "3 1 2 12 anion", "6 3 4 6 7 8 9 rings" } } }, count { heavy-atom 13, 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 } } }