PC-Compounds ::= { { id { id cid 2856843 }, 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 }, element { o, o, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 8, 10, 7, 13, 21, 9, 26, 27, 6, 8, 11, 10, 12, 8, 9, 10, 14, 22, 15, 23, 16, 17, 15, 24, 25, 18, 28, 19, 29, 20, 30, 20, 31, 32 }, order { double, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 875, 10, -4 }, { 22436, 10, -4 }, { -15056, 10, -4 }, { -335, 10, -3 }, { 19788, 10, -4 }, { 25407, 10, -4 }, { -2168, 10, -4 }, { 5798, 10, -4 }, { 3271, 10, -4 }, { 17444, 10, -4 }, { 27473, 10, -4 }, { 38734, 10, -4 }, { -2647, 10, -3 }, { 4074, 10, -3 }, { 46366, 10, -4 }, { -38978, 10, -4 }, { -25579, 10, -4 }, { -50377, 10, -4 }, { -36978, 10, -4 }, { -49376, 10, -4 }, { -15902, 10, -4 }, { 23316, 10, -4 }, { 43353, 10, -4 }, { 46684, 10, -4 }, { 56696, 10, -4 }, { -1301, 10, -3 }, { 1407, 10, -4 }, { -39919, 10, -4 }, { -16091, 10, -4 }, { -60032, 10, -4 }, { -36203, 10, -4 }, { -5825, 10, -3 } }, y { { -19697, 10, -4 }, { 27174, 10, -4 }, { 2075, 10, -4 }, { 27519, 10, -4 }, { -8152, 10, -4 }, { 4066, 10, -4 }, { 3716, 10, -4 }, { -8895, 10, -4 }, { 15541, 10, -4 }, { 16424, 10, -4 }, { -19843, 10, -4 }, { 4643, 10, -4 }, { -485, 10, -4 }, { -19244, 10, -4 }, { -7015, 10, -4 }, { -1896, 10, -4 }, { -167, 10, -3 }, { -4443, 10, -4 }, { -4215, 10, -4 }, { -5603, 10, -4 }, { -427, 10, -4 }, { -29506, 10, -4 }, { 14061, 10, -4 }, { -28319, 10, -4 }, { -6552, 10, -4 }, { 27838, 10, -4 }, { 36019, 10, -4 }, { -1009, 10, -4 }, { -662, 10, -4 }, { -5521, 10, -4 }, { -5122, 10, -4 }, { -7586, 10, -4 } }, z { { 9563, 10, -4 }, { -4114, 10, -4 }, { 11443, 10, -4 }, { 4028, 10, -4 }, { 1945, 10, -4 }, { -1625, 10, -4 }, { 7128, 10, -4 }, { 6454, 10, -4 }, { 3679, 10, -4 }, { -94, 10, -3 }, { 125, 10, -3 }, { -5905, 10, -4 }, { 3803, 10, -4 }, { -3015, 10, -4 }, { -6589, 10, -4 }, { 9968, 10, -4 }, { -10134, 10, -4 }, { 2342, 10, -4 }, { -1776, 10, -3 }, { -11522, 10, -4 }, { 21252, 10, -4 }, { 3982, 10, -4 }, { -8747, 10, -4 }, { -3549, 10, -4 }, { -991, 10, -3 }, { 704, 10, -3 }, { 1269, 10, -4 }, { 20766, 10, -4 }, { -1534, 10, -3 }, { 7198, 10, -4 }, { -28556, 10, -4 }, { -1746, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002B978B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 772769, 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 { 45694, 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 { "10062212 137 17918277549978663791", "10498660 4 15791999057435742535", "11471102 20 18335704961683184138", "11796584 16 16271932601325487823", "12236239 1 17917998282657205107", "12553582 1 18342172237237818894", "12730499 353 17749106682597771963", "13134695 92 18412825802335364532", "13140716 1 18192997247665630384", "13862211 1 18409730626043673946", "14576447 43 18272365399320679758", "14739800 52 14057283181362387044", "15848700 24 18411982438662606944", "16945 1 18336562576843134088", "17357779 13 18259983747414552860", "1813 80 18130796615834386628", "18186145 218 17894630361805351865", "18915474 69 17988919015715571311", "19784866 140 18334858273147259107", "200 152 18412545375404156722", "20612939 158 18409731793905305413", "20626108 58 17131258177561643277", "20645477 70 18335423507875367985", "21267235 1 18341344313608987482", "221357 26 18334568032696244037", "221490 88 18191876827652169859", "22646028 28 17917990585838622183", "23402539 116 18339926996319132138", "23557571 272 14404921149577217651", "23559900 14 18337396054033614232", "2748010 2 17904500828333642184", "2838139 119 15503521407385417998", "2871803 45 18334858281842493694", "3060560 45 18334006203217759070", "3323516 105 18259983803544344555", "351380 3 18060702779602408135", "46194498 28 17822291348657015189", "5281201 14 18040996245883153389", "602551 16 15626218043841722655", "7164475 11 18268150842876973652", "7471813 234 18131068233940787256", "7495541 125 17894920662734335435", "77492 1 17846224379730651273", "7808743 9 15430864411853276391", "9981440 41 16906067402867061833" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38989, 10, -2 }, { 969, 10, -2 }, { 217, 10, -2 }, { 116, 10, -2 }, { 554, 10, -2 }, { 111, 10, -2 }, { 23, 10, -2 }, { -373, 10, -2 }, { 291, 10, -2 }, { -22, 10, -1 }, { -11, 10, -2 }, { 114, 10, -2 }, { -18, 10, -2 }, { -41, 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 { 867431, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2059, 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 "2010.05.05" }, value ivec { 2, 5, 3, 7, 6, 4, 8, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "10 0.47", "11 -0.15", "12 -0.15", "13 0.1", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.4", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.4", "28 0.15", "29 0.15", "3 -0.6", "30 0.15", "31 0.15", "32 0.15", "4 -0.9", "5 0.09", "6 0.09", "7 0.11", "8 0.47", "9 0.11" } }, { 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 { 2, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "6 13 16 17 18 19 20 rings", "6 5 6 11 12 14 15 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 20, 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 18 } } }