54663812 -OEChem-04182422363D 70 74 0 1 0 0 0 0 0999 V2000 -3.1228 3.6880 -1.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5987 0.3112 -1.9812 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5245 -4.2670 -0.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1904 2.2562 0.4016 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2188 -1.1597 -1.2233 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1585 0.2172 0.8038 N 0 0 2 0 0 0 0 0 0 0 0 0 1.1165 1.4084 0.9789 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7690 0.8781 -1.3721 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0465 2.3013 1.2608 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0881 0.8042 1.6238 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7922 2.3703 -0.0725 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8736 1.3131 0.1343 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4278 2.6760 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2890 0.3352 1.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0441 -0.6416 1.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3546 3.7546 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8388 -1.5789 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3919 0.7888 -1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 -0.9176 1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 1.2977 0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7876 -2.4635 1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9062 -2.4562 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9486 -0.1184 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1025 -1.1369 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4819 -3.4804 0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7057 -3.4738 -0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6725 1.4517 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4062 0.4053 -2.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 -0.3898 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5614 -1.0943 -1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 0.0566 0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8684 -1.3528 -1.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7112 -0.2019 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9434 -0.9066 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2706 -0.6747 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 2.9044 2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 0.6964 2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1306 2.0834 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6294 1.7276 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6730 3.3857 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 3.0840 2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4447 -1.2636 2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7146 -0.0532 2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5466 4.4792 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0009 4.1064 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4939 -1.0344 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 -1.7789 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2118 -3.0010 2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5339 -1.8515 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2791 -1.8748 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2305 -3.0019 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 -2.1733 0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 4.5798 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0879 -4.1600 1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1522 -2.9895 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3328 -2.9824 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0243 -4.1494 -1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7077 1.3983 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6008 0.9032 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4141 2.5026 -0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9194 1.2440 -3.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6675 -0.0053 -3.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1269 -0.3763 -2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7373 -1.4459 -1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2406 0.6027 1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0433 -1.9012 -2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4990 0.1721 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2157 -0.9643 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2491 -1.1444 0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2651 0.4190 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 53 1 0 0 0 0 2 18 2 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 20 2 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 8 18 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 38 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 19 2 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 19 24 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 29 1 0 0 0 0 24 52 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 64 1 0 0 0 0 31 33 2 0 0 0 0 31 65 1 0 0 0 0 32 34 2 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 M END > 54663812 > 1 > 2 5 1 4 8 6 7 3 > 37 1 -0.68 10 0.41 12 0.33 13 0.3 14 -0.03 15 0.27 16 0.28 18 0.57 19 -0.15 2 -0.57 20 0.62 23 -0.01 24 -0.15 25 0.28 26 0.28 27 0.3 28 0.3 29 0.03 3 -0.56 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 0.28 4 -0.57 47 0.15 5 -0.36 52 0.15 53 0.4 6 -0.81 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.47 8 -0.66 > 9 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 5 6 9 10 11 12 rings 5 7 9 10 13 14 rings 6 29 30 31 32 33 34 rings 6 3 17 21 22 25 26 rings 6 7 14 19 20 23 24 rings > 35 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 03421A8400000002 > 114.2413 > 61.37 > 10 15 10303799991764992618 10076449 9 18187088356519618273 10391435 84 18271800234055443442 11135609 201 10953722393117568535 11135926 11 18337958883337964106 11477941 20 17385725811452025084 12422481 6 16558767714412152262 12643181 29 18412826867312998683 13690498 29 18335422391258042215 13757389 114 18040989597896616093 13811026 1 18341608240266964904 14040221 310 18412536626719259732 14068700 675 18187370977266218293 14347332 77 18409172138312970090 14950920 106 13686000059954966982 15064986 266 18343585135650158361 15183329 4 17822576011027245752 15361156 5 18187661231267247984 15510800 12 18201432614352381638 17627616 140 18334854974819228442 20505436 4 17605840205260068009 21033648 29 11097855250309169206 21033650 10 17675920989292226625 21307412 95 18341322362763990901 21756936 100 14129064694364599897 22393880 68 18334287691042156354 23559900 14 18411410739513320192 23576562 1 18114468941873150908 25269216 80 17386009524138585211 2838139 119 15647060365273456078 437815 12 18201155551034876387 4394409 98 16966056211791604958 484985 159 18342745113625604899 6086070 43 17967809449757560264 6201460 15 16695530682781969719 6700243 42 17983333432464794172 7237137 82 18259987084535524306 999808 66 17703798015856395638 > 675.99 18.78 4.08 1.76 40.73 0.67 0.62 11.46 7.57 -8.32 0.22 -1.58 -0.16 2.71 > 1458.35 > 374.1 > 2 5 10 $$$$