PC-Compounds ::= { { id { id cid 62065 }, 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 }, element { br, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 14, 14, 14, 15, 15, 15 }, aid2 { 13, 8, 14, 11, 15, 6, 23, 24, 6, 7, 16, 17, 9, 18, 8, 10, 12, 19, 20, 21, 11, 22, 13, 13, 25, 26, 27, 28, 29, 30, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 5, bottom 9, below 18, 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 }, conformers { { x { { 37301, 10, -4 }, { -13642, 10, -4 }, { 28967, 10, -4 }, { -39485, 10, -4 }, { -1831, 10, -3 }, { -26726, 10, -4 }, { -4743, 10, -4 }, { -3142, 10, -4 }, { -29683, 10, -4 }, { 5959, 10, -4 }, { 18564, 10, -4 }, { 9463, 10, -4 }, { 20318, 10, -4 }, { -10956, 10, -4 }, { 26115, 10, -4 }, { -16927, 10, -4 }, { -23784, 10, -4 }, { -21387, 10, -4 }, { -20593, 10, -4 }, { -34608, 10, -4 }, { -36346, 10, -4 }, { 3912, 10, -4 }, { -37741, 10, -4 }, { -44832, 10, -4 }, { 11391, 10, -4 }, { -3979, 10, -4 }, { -20412, 10, -4 }, { -7676, 10, -4 }, { 1912, 10, -3 }, { 22816, 10, -4 }, { 35516, 10, -4 } }, y { { -14658, 10, -4 }, { -19615, 10, -4 }, { 15006, 10, -4 }, { 17808, 10, -4 }, { 8297, 10, -4 }, { 12056, 10, -4 }, { 2632, 10, -4 }, { -11025, 10, -4 }, { 34, 10, -4 }, { 11351, 10, -4 }, { 6287, 10, -4 }, { -16089, 10, -4 }, { -7432, 10, -4 }, { -33474, 10, -4 }, { 28824, 10, -4 }, { 17166, 10, -4 }, { 1187, 10, -4 }, { 19592, 10, -4 }, { -3876, 10, -4 }, { -8043, 10, -4 }, { 2906, 10, -4 }, { 21891, 10, -4 }, { 26154, 10, -4 }, { 20861, 10, -4 }, { -26657, 10, -4 }, { -37378, 10, -4 }, { -38813, 10, -4 }, { -35503, 10, -4 }, { 32681, 10, -4 }, { 30807, 10, -4 }, { 34272, 10, -4 } }, z { { 5959, 10, -4 }, { -4147, 10, -4 }, { 1092, 10, -4 }, { -114, 10, -4 }, { -8086, 10, -4 }, { 4246, 10, -4 }, { -4649, 10, -4 }, { -2874, 10, -4 }, { 13213, 10, -4 }, { -3331, 10, -4 }, { -164, 10, -4 }, { 293, 10, -4 }, { 165, 10, -3 }, { -2127, 10, -4 }, { -962, 10, -4 }, { -14433, 10, -4 }, { -14426, 10, -4 }, { 10165, 10, -4 }, { 17878, 10, -4 }, { 7693, 10, -4 }, { 21438, 10, -4 }, { -4831, 10, -4 }, { -5698, 10, -4 }, { 8008, 10, -4 }, { 1814, 10, -4 }, { -9614, 10, -4 }, { -3531, 10, -4 }, { 8126, 10, -4 }, { 6535, 10, -4 }, { -11218, 10, -4 }, { 419, 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 "0000F27100000024" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 484286, 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 { 30446, 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 { "10967382 1 18194679268111272278", "11471102 22 18191320294405762337", "12202030 40 14852146409132518218", "12251169 10 18410007728400376666", "12507560 14 18195237820033876890", "13140716 1 18409721881310528090", "13172582 1 18338792300029071514", "13380535 21 18338524152552060844", "13922767 16 18266737987193358809", "14178342 30 18194104438536838328", "14614273 12 17900803144453154364", "14617773 55 18128522950411119807", "14790565 3 18194975045814849524", "15309172 13 18339364046117713083", "15375462 189 17896028859318903082", "15442244 35 18410851075320246818", "16945 1 18338510838074412910", "18175812 5 18040723519738973997", "193761 8 18337948021317809702", "20510252 161 17620755424172466096", "20511035 2 18042425614940742615", "20671657 1 18409172129802442524", "21029758 27 18116719508962065004", "21501502 16 18338792437668511070", "21524375 3 18131064892687865149", "22094290 62 18411981343161291784", "2334 1 18265607874287413878", "23402539 116 18055616336202521582", "23419403 2 14434945273316253694", "23558518 356 18190176978528223746", "2748010 2 18334575698595558893", "53812653 11 18338519612576638758", "57003041 12 17908146825591448216", "589210 1 18338230600053623126", "68250623 7 18338233890072535310", "74978 22 18411697703605310630", "7832392 63 18411696612889397620", "81228 2 18046342212903504631" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29792, 10, -2 }, { 568, 10, -2 }, { 318, 10, -2 }, { 86, 10, -2 }, { 66, 10, -2 }, { 83, 10, -2 }, { 15, 10, -2 }, { -196, 10, -2 }, { 151, 10, -2 }, { -75, 10, -2 }, { -31, 10, -2 }, { 37, 10, -2 }, { 5, 10, -2 }, { -37, 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 { 59329, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1824, 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 { 36, 35, 26, 9, 18, 19, 17, 3, 34, 31, 5, 20, 37, 29, 33, 27, 22, 38, 7, 16, 25, 12, 15, 10, 21, 24, 30, 4, 6, 28, 14, 23, 13, 32, 1, 2, 11, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.11", "10 -0.15", "11 0.08", "12 -0.15", "13 0.11", "14 0.28", "15 0.28", "2 -0.36", "22 0.15", "23 0.36", "24 0.36", "25 0.15", "3 -0.36", "4 -0.99", "5 0.14", "6 0.27", "7 -0.14", "8 0.08" } }, { 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 { 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 { "6", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 15, 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 1 } } }