5709094 -OEChem-03282406143D 28 29 0 0 0 0 0 0 0999 V2000 -1.3923 2.8602 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.6863 -1.5361 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1217 -1.9286 0.0006 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 -1.6965 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6460 2.3784 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 -1.6849 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6890 0.3246 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 0.4128 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6604 0.4718 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1408 1.1111 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2168 -1.0733 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5753 1.1529 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3478 1.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1648 0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2742 0.1662 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2737 0.1657 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6945 -1.0577 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5226 -0.4561 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5221 -0.4565 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1466 -0.7674 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 2.1953 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3528 -0.5671 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7994 0.4030 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7984 0.4021 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4691 -2.7012 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5957 0.7836 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9972 -0.6927 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9964 -0.6935 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 20 1 0 0 0 0 3 17 2 0 0 0 0 4 11 2 0 0 0 0 5 12 2 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 6 25 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 26 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 13 14 2 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 16 19 2 0 0 0 0 16 24 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 M END > 5709094 > 0.6 > 1 2 > 28 1 -0.14 10 -0.15 11 0.62 12 0.62 13 0.11 14 -0.15 15 -0.15 16 -0.15 17 0.5 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 0.15 22 0.15 23 0.15 24 0.15 25 0.37 26 0.37 27 0.15 28 0.15 3 -0.38 4 -0.57 5 -0.57 6 -0.49 7 -0.49 8 0.03 9 0.03 > 2.4 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 6 7 8 11 12 17 rings 6 9 15 16 18 19 20 rings > 20 > 0 > 0 > 1 > 0 > 0 > 1 > 5 > 00571D2600000001 > 63.7277 > 35.561 > 10014705 185 9727625099025096969 10366900 7 17822017471588136154 12166972 35 17821732744894051140 12236239 1 17989491853184568841 12403259 226 18336823096611655996 12516196 113 18341331180205534401 12596602 18 17203891876879876603 12616971 3 17989483039247091533 12633257 1 15984820476102358605 12916754 54 18411420579188319424 13167823 11 18272088288220320917 13533116 47 18341613758392780232 13544653 18 18334861623464576909 13685833 64 18334298699766139235 13862211 1 18337107857512466362 13955234 65 18270112539399314936 14350574 20 18334859398655427030 14386348 63 18040155145531865395 14849402 71 17202751731368328096 15188451 53 15625641904681896149 15196674 1 18410575067573140357 15375462 189 18060699502663563481 15880784 105 18272092712210839459 15961568 22 16153994672252452324 17492 89 18268710498390519038 17844677 252 18409171004315406173 17870717 6 16950285105192076307 1813 80 18271540757521908693 18222031 100 17458064863566232228 19489759 90 16226044483698439879 200 152 18412260632089332489 20028762 73 18344144787190360118 20645477 70 18335417967531209694 21065198 48 18202291307506730081 21150785 3 17458070369930772118 21267235 1 18413111641288790406 21682296 61 18198911305968951270 21709351 56 18336262336832755420 221490 88 18337392643534201404 22393880 68 17895183355745110007 23402539 116 18335421223032095505 23522609 53 18124068734344748432 23557571 272 17167856448605403045 23559900 14 18040998470497065624 2871803 45 18187080641740346752 3004659 81 18113333111379004659 312423 11 18339935835156436844 314194 84 18271524307865268647 34797466 226 16805329932586128405 351380 3 18343018887198419623 4214541 1 18338798901325584417 46194498 28 17459465731669492533 465052 167 18271811245502400911 5104073 3 18270393881121139984 5283173 99 17968928696438574717 602551 16 15482376651446352556 7495541 125 17489862761121061546 9709674 26 18337679611320448514 > 397.48 14.85 2.27 0.91 1.15 0.95 0 -9.53 0 -1.51 0 1.18 -0.06 0 > 823.335 > 229.8 > 2 5 10 $$$$