PC-Compounds ::= { { id { id cid 644559 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 15, 19, 7, 8, 25, 6, 7, 20, 6, 9, 13, 10, 11, 15, 21, 22, 11, 23, 12, 24, 20, 14, 16, 14, 26, 27, 17, 28, 29, 30, 18, 31, 19, 32, 33 }, order { single, single, single, single, single, double, single, triple, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -41094, 10, -4 }, { -14887, 10, -4 }, { 7029, 10, -4 }, { -1169, 10, -3 }, { 26189, 10, -4 }, { 20374, 10, -4 }, { -865, 10, -4 }, { -2073, 10, -3 }, { 17648, 10, -4 }, { 28864, 10, -4 }, { 3892, 10, -4 }, { 42755, 10, -4 }, { 40161, 10, -4 }, { 48414, 10, -4 }, { -35732, 10, -4 }, { 51508, 10, -4 }, { -45081, 10, -4 }, { -57506, 10, -4 }, { -54542, 10, -4 }, { -4708, 10, -4 }, { -17476, 10, -4 }, { -17492, 10, -4 }, { 21838, 10, -4 }, { 24555, 10, -4 }, { -20453, 10, -4 }, { 44694, 10, -4 }, { 59195, 10, -4 }, { 61384, 10, -4 }, { 47176, 10, -4 }, { 52804, 10, -4 }, { -43405, 10, -4 }, { -67385, 10, -4 }, { -60541, 10, -4 } }, y { { -393, 10, -3 }, { 2172, 10, -4 }, { -6723, 10, -4 }, { 37905, 10, -4 }, { 789, 10, -3 }, { -4963, 10, -4 }, { 4258, 10, -4 }, { -10837, 10, -4 }, { 18995, 10, -4 }, { -15992, 10, -4 }, { 17214, 10, -4 }, { -14536, 10, -4 }, { 9356, 10, -4 }, { -1848, 10, -4 }, { -10259, 10, -4 }, { -26608, 10, -4 }, { -14941, 10, -4 }, { -11231, 10, -4 }, { -4558, 10, -4 }, { 28636, 10, -4 }, { -16428, 10, -4 }, { -16502, 10, -4 }, { 29048, 10, -4 }, { -25996, 10, -4 }, { 9789, 10, -4 }, { 19244, 10, -4 }, { -536, 10, -4 }, { -24484, 10, -4 }, { -34751, 10, -4 }, { -30036, 10, -4 }, { -20342, 10, -4 }, { -13175, 10, -4 }, { 105, 10, -4 } }, z { { -9746, 10, -4 }, { 958, 10, -4 }, { 361, 10, -4 }, { 121, 10, -3 }, { 31, 10, -4 }, { 53, 10, -4 }, { 653, 10, -4 }, { 977, 10, -4 }, { 341, 10, -4 }, { -253, 10, -4 }, { 657, 10, -4 }, { -574, 10, -4 }, { -292, 10, -4 }, { -593, 10, -4 }, { 839, 10, -4 }, { -894, 10, -4 }, { 9436, 10, -4 }, { 3765, 10, -4 }, { -7892, 10, -4 }, { 963, 10, -4 }, { 9838, 10, -4 }, { -7844, 10, -4 }, { 331, 10, -4 }, { -258, 10, -4 }, { 4703, 10, -4 }, { -315, 10, -4 }, { -859, 10, -4 }, { 3343, 10, -4 }, { 5014, 10, -4 }, { -11207, 10, -4 }, { 18642, 10, -4 }, { 7682, 10, -4 }, { -15571, 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 "0009D5CF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 506653, 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 { 40628, 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 { "10411042 1 18339081489273460914", "10688039 33 18260830397380545141", "11796584 16 17531241785683870411", "12236239 1 17704075131372520891", "12516196 113 18412261765876276675", "12553582 1 18341038692421103862", "12760667 363 18340204098539295394", "12788726 201 18335135358709442352", "13004483 165 18412255121424641762", "13134695 92 18270114742438027525", "13140716 1 18125436415793926464", "13540713 4 18199173002837223320", "13540713 5 18191603964786416468", "13544653 18 18408327682911755061", "14866123 147 18122628241215230505", "15042514 8 18195811760756179368", "15081414 286 18337956808499507649", "15196674 1 18410856533928228944", "15352361 1 18410575089169133755", "15885798 251 18411139138570944401", "17492 89 18267584594679397414", "1813 80 18201172000042156645", "18222031 100 18343293777768673891", "19784866 140 18260264118616277891", "200 152 18273495680489595235", "20645477 70 18408322207013510674", "21033650 10 16515963644901005605", "21236236 1 18341895130680750233", "21250096 35 18412262860966271627", "21267235 1 18411989040143820758", "21279426 13 18262512598768104197", "21478907 32 18338517426337947600", "21641784 216 18115042843518657404", "221357 26 18334848442668563333", "221490 88 18046633575090187739", "2215653 11 18334286587789708959", "22182313 1 18266153145955549924", "22950370 63 18411141354916513343", "23175994 123 18335703866809467013", "23402539 116 18272649035230046303", "23559900 14 18261390087142136419", "23622692 118 18337390423278514090", "25147074 1 18338253569829132260", "2871803 45 18333449820517129778", "3004659 81 18040714758169486738", "314194 84 18342457075316548519", "3421961 26 18340768246888708928", "34934 24 18268987764520377406", "46194498 28 17459187555005950157", "465052 167 18343589555155558470", "5104073 3 18199461074804170802", "5283173 99 18114454557558138789", "7164475 11 18336270046441612828", "8863177 126 17897459495740485771", "9709674 26 18046066231738936387", "9971528 1 18341887554273940225" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39078, 10, -2 }, { 1231, 10, -2 }, { 301, 10, -2 }, { 73, 10, -2 }, { 85, 10, -1 }, { 255, 10, -2 }, { 2, 10, -2 }, { -95, 10, -1 }, { 57, 10, -2 }, { -123, 10, -2 }, { -21, 10, -2 }, { 56, 10, -2 }, { -1, 10, -1 }, { 36, 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 { 860371, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2101, 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 { 1, 23, 7, 20, 12, 24, 19, 3, 9, 22, 15, 11, 21, 17, 5, 13, 18, 16, 10, 4, 14, 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 { "27", "1 -0.28", "10 -0.15", "11 0.07", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.04", "16 0.14", "17 -0.15", "18 -0.15", "19 -0.01", "2 -0.87", "20 0.48", "23 0.15", "24 0.15", "25 0.4", "26 0.15", "27 0.15", "3 -0.62", "31 0.15", "32 0.15", "33 0.15", "4 -0.56", "6 0.31", "7 0.41", "8 0.55", "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 { 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 { "8", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "5 1 15 17 18 19 rings", "6 3 5 6 7 9 11 rings", "6 5 6 10 12 13 14 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 2 } } }