156907998 -OEChem-12282219283D 73 76 0 1 0 0 0 0 0999 V2000 -5.9114 1.2921 0.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0366 -0.2156 0.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9001 -0.7021 0.8389 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9620 -1.8284 -1.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7222 -1.4989 -0.5635 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4535 1.2841 -0.4224 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4346 3.8347 0.4492 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5733 2.8762 -1.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1627 2.0229 0.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4385 3.9403 1.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1594 -1.3558 -1.2732 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0607 -0.1622 0.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4297 -0.6176 1.6488 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2671 -1.6271 0.7057 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9346 -0.7121 -1.8818 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6516 -1.4747 -1.4792 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4067 -0.9040 -0.3842 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8081 -0.4178 -0.7567 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4198 0.2697 -0.3157 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2378 0.7657 0.1103 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1536 1.8479 0.1200 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4225 2.5794 -0.2329 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8516 2.0439 -0.3308 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5234 1.6210 0.5449 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8518 0.5919 -0.8222 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6688 0.1891 0.0307 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4912 2.9944 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8558 -2.8886 1.0550 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2499 -0.0182 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 -0.5878 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6361 -1.9186 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 -0.1973 1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4573 -2.3702 1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9985 -0.8655 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 -2.1077 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 -3.1946 2.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 -1.3250 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7175 -1.1635 -2.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4362 -1.4419 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8618 -0.1614 -1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2140 0.7003 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4462 0.4204 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0103 2.2682 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0113 2.7793 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 2.1184 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7482 1.6637 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4564 0.5245 -1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 0.1440 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5752 2.6357 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4232 3.4898 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 -3.8283 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9285 0.5336 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6638 -0.0376 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0887 -1.7232 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5877 -2.3887 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9105 -1.3565 -2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7083 -1.7416 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2685 1.6301 -1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 -1.4499 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9737 -3.1044 2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3263 0.0867 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8081 3.6931 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1707 2.7838 -2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9391 1.9828 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9894 -1.3521 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4225 -3.0322 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 -2.3041 2.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -3.5780 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1467 -3.9568 2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1192 -1.4966 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6723 4.6585 1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0587 -1.7252 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5727 -1.2952 -3.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 3 31 1 0 0 0 0 4 17 1 0 0 0 0 4 56 1 0 0 0 0 5 18 1 0 0 0 0 5 57 1 0 0 0 0 6 20 1 0 0 0 0 6 58 1 0 0 0 0 7 22 1 0 0 0 0 7 62 1 0 0 0 0 8 23 1 0 0 0 0 8 63 1 0 0 0 0 9 24 1 0 0 0 0 9 64 1 0 0 0 0 10 27 1 0 0 0 0 10 71 1 0 0 0 0 11 29 1 0 0 0 0 11 72 1 0 0 0 0 12 19 1 0 0 0 0 12 30 1 0 0 0 0 12 32 1 0 0 0 0 13 32 2 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 37 1 0 0 0 0 14 70 1 0 0 0 0 15 30 2 0 0 0 0 15 38 1 0 0 0 0 16 37 1 0 0 0 0 16 38 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 27 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 29 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 31 1 0 0 0 0 28 33 1 0 0 0 0 28 36 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 34 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 61 1 0 0 0 0 33 35 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 37 2 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 38 73 1 0 0 0 0 M END > 156907998 > 1.2 > 1 68 89 120 75 81 52 40 90 63 18 64 77 65 7 100 30 83 74 124 104 56 11 43 121 35 61 85 5 48 114 102 78 23 69 71 67 73 112 92 58 113 9 51 12 66 108 117 106 15 72 122 80 37 6 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rings 6 2 22 23 24 25 26 rings > 38 > 11 > 0 > 0 > 0 > 0 > 1 > -1 > 095A39DE00000001 > 94.5671 > 147.876 > 10 15 15430035461479743030 10930396 42 15502366868156343583 11181472 205 18269838610410773323 11578821 258 18336541604824763973 11621639 336 18267305336080287880 11828532 37 13901617610767399950 11966995 178 18408041806474761426 12013929 94 18338797940192511119 12202916 173 12175625075634373492 12522641 24 17968089769230287666 12539765 74 18200596891617335647 12664476 115 17967530173766863820 13165053 68 18192710279595312911 14394314 77 18409733937279375341 14849402 71 18335420188478071461 15064981 194 18190190168336106942 15131766 46 18340196509701095184 15183329 4 18202284705851761552 15198563 99 15338843015365451987 15276724 80 18262514788785369077 15289351 153 18341609304664921904 1577012 14 18342732996990125395 16087824 20 18334296492680924532 1754911 235 18412261744285506439 17686467 74 18187364355613453697 18603816 31 10737581544138709385 2026 5 11599738246520130612 20691028 202 18336265760343637616 21585482 111 18263082115579847885 22122407 14 18410864221930245657 24771293 8 17458346325658385423 25269216 80 17631725105954827263 3418910 222 18202005409368176961 3711267 37 18131355206565249712 394071 54 17458344134823689196 3986486 107 18270976704462960308 4149490 64 10303516347655724685 4169191 19 18410290281846596597 4258327 124 18272932735042429971 44880568 143 18057610867907640853 4625314 4 18411699889512393782 4760202 70 18337659911234429367 5265222 85 18343863334358268935 57303763 176 18198348360858538912 5911458 16 18343023280744371544 6201320 82 17701272330690730025 6698420 124 18260832618464102426 68570916 9 18410847747058722363 > 692.55 34.6 3.76 1.55 2.91 2.33 -0.09 21.92 -5.83 4.11 1.51 -0.02 -0.8 -4.04 > 1449.423 > 386.6 > 2 5 10 $$$$