PC-Compound ::= { id { id cid 1251121 }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, element { s, s, o, o, o, o, n, n, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 12, 17, 19, 9, 13, 18, 20, 18, 21, 17, 19, 38, 19, 21, 39, 10, 14, 15, 11, 28, 29, 12, 16, 13, 30, 31, 32, 33, 34, 35, 36, 37, 17, 18, 40, 41, 42, 22, 23, 24, 25, 43, 26, 44, 27, 45, 27, 46, 47 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -17513, 10, -4 }, { 8923, 10, -4 }, { -56341, 10, -4 }, { -1048, 10, -4 }, { -22578, 10, -4 }, { 26854, 10, -4 }, { 3908, 10, -4 }, { 26391, 10, -4 }, { -57195, 10, -4 }, { -44668, 10, -4 }, { -32222, 10, -4 }, { -3285, 10, -3 }, { -45479, 10, -4 }, { -69637, 10, -4 }, { -59169, 10, -4 }, { -18778, 10, -4 }, { -9755, 10, -4 }, { -1469, 10, -3 }, { 1271, 10, -3 }, { 3707, 10, -4 }, { 32603, 10, -4 }, { 47447, 10, -4 }, { 54206, 10, -4 }, { 54023, 10, -4 }, { 68152, 10, -4 }, { 67967, 10, -4 }, { 75032, 10, -4 }, { -44295, 10, -4 }, { -45298, 10, -4 }, { -44877, 10, -4 }, { -47748, 10, -4 }, { -68925, 10, -4 }, { -71031, 10, -4 }, { -78647, 10, -4 }, { -50375, 10, -4 }, { -67534, 10, -4 }, { -61201, 10, -4 }, { 8165, 10, -4 }, { 32338, 10, -4 }, { -4, 10, -2 }, { 1028, 10, -4 }, { 146, 10, -2 }, { 48992, 10, -4 }, { 48961, 10, -4 }, { 73654, 10, -4 }, { 73334, 10, -4 }, { 8589, 10, -3 } }, y { { 20019, 10, -4 }, { 29028, 10, -4 }, { 11386, 10, -4 }, { -20768, 10, -4 }, { -28643, 10, -4 }, { -9332, 10, -4 }, { 5145, 10, -4 }, { 1145, 10, -3 }, { -295, 10, -4 }, { -9196, 10, -4 }, { -947, 10, -4 }, { 1268, 10, -3 }, { 20421, 10, -4 }, { -7961, 10, -4 }, { 3604, 10, -4 }, { -5445, 10, -4 }, { 4945, 10, -4 }, { -19109, 10, -4 }, { 14707, 10, -4 }, { -34115, 10, -4 }, { 161, 10, -4 }, { 273, 10, -4 }, { -11756, 10, -4 }, { 12403, 10, -4 }, { -11649, 10, -4 }, { 1251, 10, -3 }, { 484, 10, -4 }, { -16863, 10, -4 }, { -14322, 10, -4 }, { 27376, 10, -4 }, { 26197, 10, -4 }, { -10432, 10, -4 }, { -17249, 10, -4 }, { -1822, 10, -4 }, { 8605, 10, -4 }, { 10606, 10, -4 }, { -5193, 10, -4 }, { -3935, 10, -4 }, { 18355, 10, -4 }, { -38185, 10, -4 }, { -4043, 10, -3 }, { -33755, 10, -4 }, { -21282, 10, -4 }, { 21982, 10, -4 }, { -21012, 10, -4 }, { 21953, 10, -4 }, { 567, 10, -4 } }, z { { -3952, 10, -4 }, { 12731, 10, -4 }, { -8125, 10, -4 }, { 2606, 10, -4 }, { 2355, 10, -4 }, { -7035, 10, -4 }, { -628, 10, -4 }, { 3788, 10, -4 }, { 334, 10, -4 }, { -1735, 10, -4 }, { -1944, 10, -4 }, { -3912, 10, -4 }, { -541, 10, -3 }, { -4357, 10, -4 }, { 15072, 10, -4 }, { -527, 10, -4 }, { -1417, 10, -4 }, { 1554, 10, -4 }, { 4803, 10, -4 }, { 4688, 10, -4 }, { -1793, 10, -4 }, { -1477, 10, -4 }, { -1277, 10, -4 }, { -1391, 10, -4 }, { -977, 10, -4 }, { -1091, 10, -4 }, { -884, 10, -4 }, { 6077, 10, -4 }, { -11425, 10, -4 }, { -13842, 10, -4 }, { 361, 10, -3 }, { -15013, 10, -4 }, { 1273, 10, -4 }, { -3227, 10, -4 }, { 19252, 10, -4 }, { 16124, 10, -4 }, { 21273, 10, -4 }, { -2257, 10, -4 }, { 827, 10, -3 }, { 13975, 10, -4 }, { -3833, 10, -4 }, { 5522, 10, -4 }, { -1291, 10, -4 }, { -1966, 10, -4 }, { -807, 10, -4 }, { -1117, 10, -4 }, { -67, 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 "0013173100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 929234, 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 { 50843, 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 { "10299344 5 18272655649036862720", "10411042 1 17831583442068562547", "10835480 77 18341326808166658680", "10906281 52 18059032643241641644", "11315181 36 17775568662554173872", "11524674 6 17060337443971138439", "11578080 2 13828751720995720601", "11646440 116 18202568375540838840", "12166972 35 18261115166945604348", "12236239 1 17603302640081711412", "12516196 113 18060698399236958392", "12788726 201 18129941161797874224", "12838862 33 18336809953441452916", "13402501 40 18413107260253109532", "13533116 47 18130506336992682010", "13685833 64 18342176669960534024", "14028597 1 17916598544035815211", "14251764 18 18272934937811818853", "14394314 77 18340210678619545641", "14790565 3 18410015394722347257", "15021287 119 17385447647879327045", "15183329 4 18410008827869812922", "15849732 13 17748827427306510422", "15927050 60 18407755949899193066", "18608769 82 18336549412652717075", "18681886 176 18334007319756418145", "19611394 137 17677911187159028299", "20721686 56 18334861571535105707", "21236236 1 18411699928314474135", "21267235 1 18408605894610171469", "21279426 13 18267867177092305061", "21360443 120 18040436556343283226", "23522609 53 18127438784675911281", "23559900 14 18270954781768778488", "249057 3 18260269681453488132", "3004659 81 18334294250279922330", "3178227 256 18336560373414063865", "335352 9 18411418444467734599", "3383291 50 18412261748406751283", "350125 39 18409448094209531237", "4073 2 17968662735210290994", "4258327 124 17604732078645067532", "5265222 85 18262806284489999988", "5283173 99 18409445856911534056", "59755656 215 18410012104866894062", "59755656 520 18186795902626122407", "6138700 20 18411981338628928167", "7226269 152 18272371953514685041", "999808 66 18041290932395421137" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52991, 10, -2 }, { 188, 10, -1 }, { 284, 10, -2 }, { 86, 10, -2 }, { 1443, 10, -2 }, { 101, 10, -2 }, { -19, 10, -2 }, { -31, 10, -2 }, { 158, 10, -2 }, { -43, 10, -2 }, { -59, 10, -2 }, { -64, 10, -2 }, { -27, 10, -2 }, { 51, 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 { 1111968, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3014, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 14, 41, 36, 42, 28, 20, 5, 27, 40, 24, 15, 33, 25, 22, 8, 43, 19, 16, 6, 39, 34, 32, 3, 26, 13, 7, 4, 30, 21, 44, 35, 37, 29, 38, 23, 9, 17, 12, 11, 18, 10, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "32", "1 -0.08", "10 0.18", "11 -0.18", "12 -0.14", "13 0.46", "16 -0.09", "17 0.1", "18 0.81", "19 0.5", "2 -0.38", "20 0.28", "21 0.54", "22 0.09", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.56", "38 0.37", "39 0.37", "4 -0.43", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.49", "9 0.28" } }, { 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 { 78, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 9 14 15 hydrophobe", "5 1 11 12 16 17 rings", "6 22 23 24 25 26 27 rings", "6 3 9 10 11 12 13 rings" } } }, count { heavy-atom 27, 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 11 } }