5833 -OEChem-05112413383D 61 65 0 1 0 0 0 0 0999 V2000 -1.5041 -2.1484 -0.7260 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7095 0.4473 0.2941 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 0.4827 -0.4462 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5087 1.3451 -1.7675 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7689 -3.8329 0.8805 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2245 0.5711 0.3870 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1733 -0.5575 0.2970 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2027 -0.1527 0.8564 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4877 -0.1828 -0.1228 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7349 1.1240 0.0990 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7119 1.7458 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 -1.7471 0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1164 1.6124 0.6813 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3377 2.2435 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3597 -1.5792 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2474 -1.3059 0.8923 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4877 1.0778 1.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 -0.3017 -1.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0606 0.4053 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6061 -0.8061 1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7312 2.8029 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9789 2.1244 2.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 -0.5746 -1.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7087 0.1749 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3783 2.3907 -1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1571 0.3237 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4537 1.3734 -1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6975 -3.3438 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6334 -3.7123 -1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0361 -0.8039 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0478 0.1209 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9104 0.8183 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5959 1.4484 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4312 2.5733 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4851 -2.7027 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7726 -1.7358 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 2.7433 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 3.0154 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9961 -1.6583 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 -2.3897 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 -2.0742 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9031 0.2997 2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2067 1.9054 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5879 1.4490 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 0.6491 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0487 -1.0719 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4953 -0.5255 2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 -1.5759 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9937 3.5902 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5120 3.2776 0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4523 1.4307 2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4384 3.0767 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9655 2.2983 2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5430 -0.1817 -2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3881 -1.6369 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6554 1.9651 -2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8404 3.2663 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 -0.5541 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0791 -4.1619 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1821 -2.8312 -1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3586 -4.4454 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 28 1 0 0 0 0 2 9 1 0 0 0 0 2 24 1 0 0 0 0 3 24 2 0 0 0 0 4 27 2 0 0 0 0 5 28 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 26 2 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 28 29 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > 5833 > 0.8 > 1 > 18 1 -0.37 13 0.14 16 0.23 19 -0.28 2 -0.43 20 0.14 23 0.06 24 0.66 25 0.06 26 -0.14 27 0.49 28 0.65 29 0.06 3 -0.57 4 -0.57 5 -0.57 58 0.15 9 0.28 > 4.2 > 7 1 3 acceptor 1 4 acceptor 5 2 9 18 23 24 rings 5 6 7 9 12 15 rings 6 13 19 21 25 26 27 rings 6 6 7 8 10 11 14 rings 6 8 10 13 16 19 20 rings > 29 > 7 > 0 > 0 > 0 > 0 > 1 > 10 > 000016C900000001 > 96.3528 > 35.653 > 10366900 7 17775560914585925448 10498660 4 18187933833163310656 105312 117 18335140843509260351 11135609 187 18265609893170410985 11513181 2 18049724009911830141 11578080 2 17558535062189451449 12011746 2 18412261701172348420 12236239 1 17022906748874492296 12422481 6 18055657220439791763 12788726 201 17916862413878411841 13140716 1 18197227047042962171 13383661 66 16772943869436361991 13540713 4 18127962220813223096 13583140 156 17676499340665906257 13690498 29 18267317593214869662 14251757 5 18409730694462392495 14790565 3 17979364053243300992 14950920 106 12678885922342694415 15131766 46 15214740149874532182 15463212 79 18186516575338437547 15788980 27 16588034485266920528 16087824 20 18408889539020081683 16752209 62 18268986501604904817 17349148 13 17988361468588369468 17492 54 18261939762190507053 18608769 82 18041288729304142369 19319366 153 17677329407425591363 19958102 18 18267871592461467662 20511986 3 17749660831909891952 20775438 99 17552593288642173271 21033648 29 18341884152459901889 21344244 181 17917419939842260623 22393880 68 18410289246411234114 22907989 373 18339655519920869909 23402539 116 18261396685098249734 23557571 272 18200021988141428570 23559900 14 18272645792292946096 24893992 56 10735581537505217997 25147074 1 17895740843043768578 255183 451 17549256382511765815 32027 91 17842856421471575430 34934 24 18114461171875930472 4015057 19 17560795546137326208 4058900 60 18046344124992126621 484989 97 18264481957891987047 59025328 239 16908872214554592631 59755656 520 18199761266968996553 633830 44 16370736911437293530 70251023 43 18123756610349148675 7237137 82 18337678606218837342 > 577.18 11.22 3.64 1.64 12.4 3.04 0.02 -0.72 5.27 -5.69 0.31 -0.44 -0.26 0.44 > 1232.65 > 325 > 2 5 10 $$$$