PC-Compounds ::= { { id { id cid 51407476 }, 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 { o, o, o, o, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 18, 20 }, aid2 { 11, 14, 12, 27, 13, 28, 15, 29, 11, 16, 17, 17, 18, 16, 20, 17, 30, 31, 19, 20, 19, 33, 34, 12, 21, 13, 22, 14, 23, 15, 24, 25, 26, 18, 19, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 11, above 1, top 12, bottom 5, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 14, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 15, bottom 13, below 24, parity counterclockwise, 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 }, conformers { { x { { -16243, 10, -4 }, { -13811, 10, -4 }, { -40801, 10, -4 }, { -30071, 10, -4 }, { 4424, 10, -4 }, { 25793, 10, -4 }, { 6768, 10, -4 }, { 8995, 10, -4 }, { 30131, 10, -4 }, { 47872, 10, -4 }, { -10541, 10, -4 }, { -18349, 10, -4 }, { -32342, 10, -4 }, { -30003, 10, -4 }, { -32603, 10, -4 }, { 11525, 10, -4 }, { 13429, 10, -4 }, { 24749, 10, -4 }, { 34224, 10, -4 }, { 16854, 10, -4 }, { -12371, 10, -4 }, { -17731, 10, -4 }, { -36926, 10, -4 }, { -36103, 10, -4 }, { -43003, 10, -4 }, { -25974, 10, -4 }, { -12618, 10, -4 }, { -40921, 10, -4 }, { -31837, 10, -4 }, { 15478, 10, -4 }, { -787, 10, -4 }, { 13933, 10, -4 }, { 50954, 10, -4 }, { 54563, 10, -4 } }, y { { 182, 10, -3 }, { -419, 10, -3 }, { -5267, 10, -4 }, { 26141, 10, -4 }, { -9363, 10, -4 }, { -15598, 10, -4 }, { 14422, 10, -4 }, { -32176, 10, -4 }, { 20523, 10, -4 }, { 4487, 10, -4 }, { -10192, 10, -4 }, { -12611, 10, -4 }, { -8637, 10, -4 }, { 2793, 10, -4 }, { 1684, 10, -3 }, { 1986, 10, -4 }, { -19652, 10, -4 }, { -2094, 10, -4 }, { 7729, 10, -4 }, { 23038, 10, -4 }, { -18079, 10, -4 }, { -22942, 10, -4 }, { -17, 10, -1 }, { 121, 10, -3 }, { 17998, 10, -4 }, { 19356, 10, -4 }, { 4791, 10, -4 }, { -12837, 10, -4 }, { 35006, 10, -4 }, { -39957, 10, -4 }, { -34611, 10, -4 }, { 33383, 10, -4 }, { -5053, 10, -4 }, { 11803, 10, -4 } }, z { { 1104, 10, -3 }, { -1799, 10, -3 }, { -13877, 10, -4 }, { 11984, 10, -4 }, { 3719, 10, -4 }, { 2503, 10, -4 }, { -613, 10, -4 }, { 7149, 10, -4 }, { -4162, 10, -4 }, { -3309, 10, -4 }, { 5461, 10, -4 }, { -7431, 10, -4 }, { -3097, 10, -4 }, { 6793, 10, -4 }, { 1577, 10, -4 }, { 1011, 10, -4 }, { 4523, 10, -4 }, { 296, 10, -4 }, { -2405, 10, -4 }, { -3172, 10, -4 }, { 12843, 10, -4 }, { -1096, 10, -3 }, { 2335, 10, -4 }, { 15771, 10, -4 }, { -1619, 10, -4 }, { -6745, 10, -4 }, { -14502, 10, -4 }, { -19977, 10, -4 }, { 8398, 10, -4 }, { 785, 10, -3 }, { 8249, 10, -4 }, { -4636, 10, -4 }, { -2001, 10, -4 }, { -5281, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "03106A7400000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 55695, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 76273, 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 18408325488484140752", "10980938 120 18335423417739128970", "11471102 20 18333724719751113294", "11578080 2 17627470966095566849", "11582403 64 12600877470754334147", "11640471 11 18130520625736888161", "12236239 1 18059858384916148047", "12553582 1 17758674447361256290", "13132413 78 18340772559199534052", "13583140 156 16733818852036586168", "14790565 3 18262252079375401652", "15309172 13 18114744940106824490", "15442244 35 18267304218459239104", "15775835 57 18343028778592420409", "16752209 62 17560786728896281063", "16945 1 18409171029826402779", "18186145 218 18337675320927408918", "18219364 16 18113623425329858307", "200 152 18341604971306235711", "201361 129 18337114470912412402", "20510252 161 17832147495057464882", "20645476 183 18273492377755047719", "21501502 16 18338513036981474409", "21524375 3 18114742745595048122", "22094290 62 18194686968982326913", "231179 274 17531234093655457372", "23402539 116 18342176657650352900", "23419403 2 13484693667212625226", "23557571 272 17131836473385798673", "23559900 14 18267033941802725524", "23598291 2 18199181802476081063", "238 59 17682355343763840990", "25 1 18260830401585562002", "2748010 2 17760660556824541642", "34934 24 18339362942253329752", "350125 39 17756158034949307746", "352729 6 18119818164272672226", "474 4 18333452053541239185", "77492 1 18131914862173025267", "7832392 63 18267869376200144777", "81228 2 16821053735138161594", "8272917 22 18410013196078653063", "84936 182 18343297098063334800", "90525 40 18060701680359597871", "9981440 41 16834574966664718576" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35823, 10, -2 }, { 691, 10, -2 }, { 267, 10, -2 }, { 104, 10, -2 }, { 57, 10, -2 }, { 7, 10, -2 }, { 22, 10, -2 }, { -235, 10, -2 }, { 95, 10, -2 }, { 44, 10, -2 }, { -59, 10, -2 }, { -87, 10, -2 }, { 4, 10, -2 }, { -118, 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 { 779408, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1916, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 11, 9, 5, 10, 1, 7, 4, 6, 8, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.56", "10 -0.9", "11 0.54", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 0.11", "17 0.27", "18 0.23", "19 0.41", "2 -0.68", "20 0.47", "27 0.4", "28 0.4", "29 0.4", "3 -0.68", "30 0.4", "31 0.4", "32 0.15", "33 0.4", "34 0.4", "4 -0.68", "5 0.05", "6 -0.57", "7 -0.57", "8 -0.88", "9 -0.62" } }, { 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 { 3, 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 { "15", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 8 donor", "3 7 9 20 cation", "4 5 6 8 17 cation", "5 1 11 12 13 14 rings", "5 5 6 16 17 18 rings", "6 7 9 16 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }