60188938 -OEChem-05062402353D 55 58 0 1 0 0 0 0 0999 V2000 3.7921 0.2672 -1.8514 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 -0.2045 -3.6581 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5098 2.8310 0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 0.3417 -0.4904 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7998 -1.3417 2.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0508 0.0268 -0.1667 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8161 0.3117 -1.3987 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1424 0.4186 0.7134 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1383 0.4367 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2902 0.3419 -0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6230 0.4536 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8633 1.7534 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6599 -1.3765 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9791 -0.7858 -2.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0150 1.9233 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2142 2.4494 1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 -0.5578 1.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0293 -1.5527 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1879 -2.4837 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 -2.8358 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9285 -0.4175 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3336 -3.7669 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7029 -3.9430 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1995 0.2171 1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5246 0.0402 -0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0666 1.3088 1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3919 1.1319 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6629 1.7662 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0847 3.2464 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8018 0.8263 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6132 1.2978 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 1.4409 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9649 -0.4406 1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1861 -0.0863 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8848 -0.0072 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1847 2.4132 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 1.5881 2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 -1.2719 -2.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 -1.5525 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7144 2.4310 -0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0915 2.0616 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6960 2.1596 2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1230 3.5394 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 -2.3996 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4571 -0.9269 -4.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6156 -2.9924 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3261 -4.6293 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1088 -4.9421 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7423 -0.1265 2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3223 -0.4432 -1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2739 1.7991 2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8200 1.4352 -1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7304 4.1041 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7222 2.4661 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3192 3.5910 -1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 2 45 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 17 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 7 14 1 0 0 0 0 7 31 1 0 0 0 0 8 17 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 60188938 > 1 > 1 5 4 2 3 6 > 32 1 -0.57 10 0.57 13 -0.11 14 0.28 17 0.38 19 -0.15 2 -0.68 20 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.36 4 -0.51 44 0.15 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 6 0.11 7 0.22 8 0.41 9 0.06 > 7.8 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 5 9 11 12 15 16 rings 6 13 18 19 20 22 23 rings 6 21 24 25 26 27 28 rings > 29 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396690A00000001 > 101.7427 > 45.674 > 105312 117 18409730672844812727 11135609 201 18271814501905393273 11582403 64 17416089894320671099 11725454 13 17989199352246198334 12107183 9 18335409129053004714 12293681 160 17989203703617963833 12403259 118 17603879909656733173 12422481 6 17313652764322062830 12788726 201 18192977443519583931 13009979 54 17319017521814395706 13103583 49 15719399433987797081 13583140 156 17915178138490542682 13965767 371 18040992882797146695 14294032 229 18412265056639052491 14955137 171 16805330976690481620 15219462 58 17910360082453314274 15420108 30 18261383421838598943 17349148 13 12319465432509711856 17980427 26 18197483048516393199 1813 80 16660636410675444142 18608769 82 18271243924279892675 21033648 29 18335709329406922669 21033650 10 18044397130237921838 21304303 282 18341598357299927527 22149856 69 18119271480558173017 22393880 68 13901904475585370441 23559900 14 18201170909985555142 23569914 2 17340358918156437952 2838139 119 18060131050852118392 3493558 16 18051413169332414664 3737641 26 10809610494248721929 376196 1 18060132145904650826 4015057 19 16988850492394312240 4144715 1 18193561297326020592 474 4 18194958544634426891 5283173 99 18270119149147962704 550186 7 18127985297988944084 56616090 46 18413393137645158100 6371380 46 18339368448976591662 9849439 229 18265613187600205273 9862522 239 17749373859058512343 9981440 41 18335143077309232635 > 569.24 12.23 3.74 2.04 2.97 2.25 1.26 -14.97 -1.33 -4.44 -0.7 1.17 0.03 1.15 > 1237.984 > 309.5 > 2 5 10 $$$$