PC-Compounds ::= { { id { id cid 57523681 }, 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, 35, 36 }, element { f, o, o, n, 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, h, h }, isotope { { aid 34, value 3 }, { aid 35, value 3 }, { aid 36, value 3 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 15, 15, 16, 17, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 19, 12, 21, 14, 22, 5, 9, 16, 18, 19, 8, 9, 11, 10, 16, 13, 15, 18, 12, 23, 14, 14, 24, 17, 25, 26, 19, 20, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, 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, 33, 34, 35, 36 }, conformers { { x { { 53853, 10, -4 }, { -20505, 10, -4 }, { -44284, 10, -4 }, { -19826, 10, -4 }, { -801, 10, -3 }, { 38035, 10, -4 }, { -7972, 10, -4 }, { 405, 10, -3 }, { -19968, 10, -4 }, { 17065, 10, -4 }, { -8257, 10, -4 }, { -20401, 10, -4 }, { -31993, 10, -4 }, { -32286, 10, -4 }, { 2119, 10, -3 }, { 3567, 10, -4 }, { 33727, 10, -4 }, { 25782, 10, -4 }, { 41698, 10, -4 }, { 38383, 10, -4 }, { -7852, 10, -4 }, { -55995, 10, -4 }, { 1064, 10, -4 }, { -40985, 10, -4 }, { 14795, 10, -4 }, { 12464, 10, -4 }, { 23184, 10, -4 }, { 42725, 10, -4 }, { 45926, 10, -4 }, { 30143, 10, -4 }, { -2518, 10, -4 }, { -1825, 10, -4 }, { -9838, 10, -4 }, { -64601, 10, -4 }, { -57005, 10, -4 }, { -56437, 10, -4 } }, y { { -9678, 10, -4 }, { -2777, 10, -3 }, { -13555, 10, -4 }, { 27164, 10, -4 }, { 3406, 10, -3 }, { 5049, 10, -4 }, { 6556, 10, -4 }, { 13622, 10, -4 }, { 13794, 10, -4 }, { 7305, 10, -4 }, { -7422, 10, -4 }, { -14227, 10, -4 }, { 6783, 10, -4 }, { -711, 10, -3 }, { -2193, 10, -4 }, { 27319, 10, -4 }, { -8074, 10, -4 }, { 10549, 10, -4 }, { -4142, 10, -4 }, { -1825, 10, -3 }, { -3428, 10, -3 }, { -55, 10, -2 }, { -12741, 10, -4 }, { 12811, 10, -4 }, { -4924, 10, -4 }, { 33513, 10, -4 }, { 17834, 10, -4 }, { -26876, 10, -4 }, { -13913, 10, -4 }, { -21991, 10, -4 }, { -31286, 10, -4 }, { -32942, 10, -4 }, { -45012, 10, -4 }, { -1226, 10, -3 }, { 1437, 10, -4 }, { -419, 10, -4 } }, z { { -4632, 10, -4 }, { -3024, 10, -4 }, { -844, 10, -4 }, { 2548, 10, -4 }, { 2881, 10, -4 }, { -12452, 10, -4 }, { 72, 10, -4 }, { 415, 10, -4 }, { 119, 10, -3 }, { -633, 10, -4 }, { -1345, 10, -4 }, { -1654, 10, -4 }, { 855, 10, -4 }, { -553, 10, -4 }, { 8648, 10, -4 }, { 1828, 10, -4 }, { 739, 10, -3 }, { -10904, 10, -4 }, { -324, 10, -3 }, { 17195, 10, -4 }, { -4088, 10, -4 }, { 348, 10, -4 }, { -2627, 10, -4 }, { 1752, 10, -4 }, { 17016, 10, -4 }, { 2248, 10, -4 }, { -18533, 10, -4 }, { 1203, 10, -3 }, { 23837, 10, -4 }, { 23366, 10, -4 }, { -13175, 10, -4 }, { 4962, 10, -4 }, { -4993, 10, -4 }, { -75, 10, -4 }, { -8068, 10, -4 }, { 10042, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036DBDE100000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 905232, 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 { 30483, 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 { "10616163 171 18337956692878061122", "10693767 8 18059559296928040727", "10759866 29 18113907086777290678", "10967382 1 18267583692297824169", "11578080 2 17751611369870256724", "12236239 1 18041282084715311452", "12507560 14 18342173410359671353", "12553582 1 18339634628857069870", "12788726 201 18411427189116263560", "13140716 1 18197494241264183627", "13862211 1 18341328968360771455", "14022347 108 18340785813204527998", "14576447 43 18113901537969512370", "14790565 3 18339939155467116361", "15042514 8 18266739078315590193", "15099037 51 18411418445169419415", "15375462 189 18261117391200028184", "16752209 62 18338506465750128761", "17349148 13 17845941852714001239", "17492 89 18263643961805535530", "17804303 29 18343864420092840553", "18222031 100 18201714098372304829", "19319366 153 17968094282829283274", "19591789 44 18338516460550781979", "20028762 73 17988081235759931279", "20291156 8 18336263526322041376", "20510252 161 18201157654835784536", "20905425 154 18056201267350313999", "21267235 1 18409176510220503034", "21634736 98 18261115218389616348", "2297311 6 18271535216981869956", "23184049 29 18196366137769871692", "23366157 5 17902224843153463829", "23402539 116 18201433680031369773", "23557571 272 18202567272404331600", "23559900 14 18271243940895499572", "23598291 2 17751360582470941378", "3004659 81 18187081754453452470", "314173 41 18337959016059385150", "335352 9 18412265056448771877", "34934 24 18196934598309031580", "352729 6 18122622751931034329", "465052 167 18339089306045621247", "59755656 215 18340487743017706047", "602551 16 18271240526659905778", "6138700 20 18412266112536531495", "7364860 26 17983297319936883969", "8863177 126 17826245266002458627", "90525 40 18264209119160396610", "9709674 26 18272097041801754414" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41879, 10, -2 }, { 895, 10, -2 }, { 33, 10, -1 }, { 95, 10, -2 }, { 72, 10, -2 }, { 24, 10, -2 }, { 11, 10, -2 }, { -417, 10, -2 }, { -12, 10, -2 }, { -145, 10, -2 }, { 13, 10, -2 }, { 11, 10, -1 }, { -2, 10, -1 }, { -109, 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 { 924976, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2289, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 2, 7, 8, 1, 5, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.19", "11 -0.15", "12 0.08", "13 -0.15", "14 0.08", "15 -0.15", "16 0.16", "17 -0.14", "18 0.16", "19 0.5", "2 -0.36", "20 0.14", "21 0.28", "22 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.36", "4 -0.31", "5 -0.31", "6 -0.62", "9 0.31" } }, { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 6 acceptor", "6 4 5 7 8 9 16 rings", "6 6 10 15 17 18 19 rings", "6 7 9 11 12 13 14 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 3, covalent-unit 1, tautomers 1 } } }