9805944 -OEChem-04232412273D 64 67 0 0 0 0 0 0 0999 V2000 9.4297 -1.4314 0.4564 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8256 1.9940 0.5631 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1226 0.7162 -2.5828 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9579 0.2777 -0.8074 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5061 -1.5347 -2.2682 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7940 0.6841 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2723 0.8274 -1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 -0.2100 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7957 1.2339 -1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 0.2091 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4557 0.6313 -0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3276 -0.4118 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8878 -0.1604 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2221 0.1496 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3177 1.2151 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6639 -1.2505 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 -0.2510 -1.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7961 -0.0219 1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9467 -0.1664 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 1.7171 1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0256 -1.2108 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3968 1.8329 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 -2.1723 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0979 -0.5105 1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2485 -0.6552 -0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8241 -0.8272 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9742 2.9502 1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7203 -2.1863 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7824 3.0661 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6252 -3.1479 1.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0710 3.6246 1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0201 -3.1547 1.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7471 -1.8264 -3.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8532 1.5853 -2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3747 -0.1237 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9215 -1.2541 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0382 -0.1821 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5016 1.2487 -2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6624 2.2541 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1609 1.1618 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8012 -0.5668 1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7068 0.6373 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6379 1.6411 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 -0.4435 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0904 -1.3935 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9211 2.3419 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 0.2298 2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5511 -0.0439 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 1.2157 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6019 -0.4988 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9838 1.4280 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8536 -2.2425 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5347 -0.6370 2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8037 -0.8965 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4541 -2.3267 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 3.3825 2.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8064 -2.1973 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6385 3.5902 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0813 -3.9047 2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3726 4.5837 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5609 -3.9159 2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2784 -2.7782 -3.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3424 -1.0298 -4.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7839 -1.8991 -4.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 6 1 0 0 0 0 2 46 1 0 0 0 0 3 17 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 17 1 0 0 0 0 5 33 1 0 0 0 0 5 55 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 22 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 18 24 1 0 0 0 0 18 47 1 0 0 0 0 19 25 2 0 0 0 0 19 48 1 0 0 0 0 20 27 1 0 0 0 0 20 49 1 0 0 0 0 21 28 1 0 0 0 0 21 50 1 0 0 0 0 22 29 2 0 0 0 0 22 51 1 0 0 0 0 23 30 2 0 0 0 0 23 52 1 0 0 0 0 24 26 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 27 31 2 0 0 0 0 27 56 1 0 0 0 0 28 32 2 0 0 0 0 28 57 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 32 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 M END > 9805944 > 1 > 2 50 5 46 26 27 38 36 21 39 35 45 19 32 47 33 10 6 28 23 30 22 13 43 4 34 14 41 44 20 18 37 15 42 16 24 8 17 9 11 48 29 7 31 25 49 40 12 1 3 > 46 1 -0.18 10 0.27 11 0.27 13 0.35 14 -0.14 15 -0.14 16 -0.14 17 0.57 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.3 4 -0.81 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 0.42 60 0.15 61 0.15 9 0.27 > 9.2 > 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 5 donor 6 14 18 19 24 25 26 rings 6 15 20 22 27 29 31 rings 6 16 21 23 28 30 32 rings 6 4 6 7 8 9 10 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0095A07800000002 > 114.4817 > 45.672 > 10319926 262 18412262844029262392 11007060 377 16371011853684442064 11135926 11 17677044643274246778 11315181 36 18187085069904525728 11443803 9 17987228942665567965 11524674 6 18272092737717892815 11545043 162 18342177782420315704 12082328 90 18409733950558980654 12166972 35 17968100879840897420 12616971 3 17774725376096141932 12788726 201 18191610720685038113 13782708 43 18334291003147854018 14068700 675 18188779490981015939 14400156 147 16597913854582427467 14844126 61 18131347519016536925 14856354 85 18186810170543825022 15021287 119 18130780188286443612 15183329 4 17458345243648237282 15439362 3 17835810690387664641 15799311 1 17676214537559156186 16114785 44 15481847670948509921 17093844 174 17988917847758669160 17780758 139 18408041818673731329 17844677 252 18131632313876698040 18927931 339 18202003243801916685 21033648 29 17131006290741722081 21756936 100 18341051809794564449 21792961 116 15140959510137584648 21814621 53 18201999885913023210 23522609 53 17460345225129299052 23523787 8 15120945013741450709 23559900 14 17897725603276172577 23569943 247 17459739325766389338 3383291 50 17775565321913740309 3418910 222 18266752449114032272 376196 1 17482281409943004701 397830 11 18341889749566737920 4073 2 18411142407705863914 484985 159 18040152933755686971 497634 4 17967820487285116213 5028188 123 18261123937922300934 531348 171 17917991633525851486 57527293 21 17416969624013838369 58260988 114 17895208726818392147 59755656 520 18114465574349427161 6009941 240 18341615854827476744 6691757 9 18337959991808642233 9896288 288 18340778057084610731 9981440 41 17917154875787458885 > 659.29 21.24 3.32 2.37 52.89 0.57 -1.91 -8.29 4.73 -8.42 2.13 -3.15 -0.93 -0.46 > 1413.465 > 363.4 > 2 5 10 $$$$