45006128 -OEChem-04252412283D 74 76 0 1 0 0 0 0 0999 V2000 -0.7112 -0.1209 0.2943 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1055 0.2938 0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5941 0.5974 1.4969 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2363 -2.3752 2.3978 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7714 2.1558 -0.8521 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9593 1.6530 0.4493 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1352 1.3599 0.6556 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2877 -3.7864 0.2098 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 -3.3464 -0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7429 0.0780 -1.4411 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6317 2.5584 1.1572 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1245 0.4898 -1.3012 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3391 -1.3936 0.8284 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2848 -2.4211 -0.3182 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9928 -1.2336 1.5820 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1927 -1.0204 0.6441 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2735 -2.0440 -0.5046 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9249 -2.1660 -1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1278 0.0339 0.2704 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0085 1.2529 -0.9457 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5023 0.9297 -0.9190 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5277 1.6718 0.4585 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0171 0.7038 1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7295 1.2557 0.9392 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7962 -4.7184 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1170 3.1114 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0453 2.6225 0.7989 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2092 3.1422 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8066 -6.1399 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6660 0.0012 -2.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4618 2.0829 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6046 2.8966 -1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8701 1.8751 -0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0898 -1.7072 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1832 -2.2776 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 -0.3775 2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1291 -1.1069 1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 -1.6917 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7466 -1.2221 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 -2.9226 -2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6157 -0.9403 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2048 2.0978 -1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1572 0.4489 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8798 -3.8374 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4683 -0.2911 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3016 1.0568 2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6513 -3.2583 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8097 -3.9969 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6539 0.9535 1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 -2.2099 2.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8203 -4.4529 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 -4.7103 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6121 3.4394 1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0405 3.2261 0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4391 3.8086 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7240 0.1610 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 3.3286 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9934 2.6739 -1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2691 1.8535 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5105 2.6492 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9914 4.2163 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2024 -6.4657 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4469 -6.2254 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 -6.8288 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6476 -0.1592 -3.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0809 0.8946 -3.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2582 -0.8542 -3.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9147 3.4201 -2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5354 2.2582 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2188 3.4882 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 2.5090 -1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5596 2.1738 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0839 0.3996 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0616 -0.0997 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 50 1 0 0 0 0 5 21 1 0 0 0 0 5 58 1 0 0 0 0 6 22 1 0 0 0 0 6 59 1 0 0 0 0 7 24 1 0 0 0 0 7 31 1 0 0 0 0 8 14 1 0 0 0 0 8 25 1 0 0 0 0 8 44 1 0 0 0 0 9 17 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 20 1 0 0 0 0 10 30 1 0 0 0 0 10 56 1 0 0 0 0 11 27 1 0 0 0 0 11 69 1 0 0 0 0 11 70 1 0 0 0 0 12 33 1 0 0 0 0 12 73 1 0 0 0 0 12 74 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 29 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 32 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 68 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 M END > 45006128 > 1 > 1 61 72 71 28 69 59 75 31 53 49 17 44 60 51 70 13 46 57 78 73 54 38 29 76 14 9 68 62 8 37 47 30 18 65 48 58 42 64 63 56 16 43 3 36 77 10 27 55 74 19 20 34 67 52 45 23 24 22 12 35 39 33 50 40 4 5 15 32 66 25 21 11 41 26 6 2 7 > 42 1 -0.56 10 -0.9 11 -0.99 12 -0.99 13 0.28 14 0.27 15 0.28 16 0.28 17 0.27 19 0.56 2 -0.56 20 0.27 21 0.28 22 0.28 23 0.28 24 0.56 25 0.27 27 0.27 28 0.14 3 -0.56 30 0.27 31 -0.06 32 -0.29 33 0.41 4 -0.68 44 0.36 47 0.36 48 0.36 5 -0.68 50 0.4 56 0.36 58 0.4 59 0.4 6 -0.68 68 0.15 69 0.36 7 -0.36 70 0.36 73 0.36 74 0.36 8 -0.9 9 -0.99 > 11.2 > 23 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 6 13 14 15 16 17 18 rings 6 3 19 20 21 22 23 rings 6 7 24 27 28 31 32 rings > 33 > 10 > 1 > 0 > 0 > 0 > 1 > 1 > 02AEBD3000000001 > 66.914 > 116.831 > 10483366 6 18195545718366746246 11513181 2 18199751345209505676 12788726 201 17254262939947648048 13583140 156 17531796957926161779 14114211 80 18339377317372063517 14713325 29 18124884718259415326 14790565 3 18339935809592484960 15439362 3 18341337704297676300 15664445 248 17836942104615790534 17138139 8 17626914785537761247 19311894 1 18267307710774384196 21033648 144 18113334181231933133 21307412 95 17985297178049713414 22393880 68 17703783730362918561 22907989 373 17761210316348153341 23558518 356 17974845387392109424 23559900 14 17978231556999291035 238 59 18335685148967769493 283562 15 17687458379492978586 38695281 34 18411709772400206180 474 4 18340202999428250217 508706 21 18198920286544451574 6287921 2 18198618844059208909 > 613.13 10.66 6.1 1.74 0.51 10.11 0.3 -11.42 3.79 0 0.39 -1.21 -0.05 -1.34 > 1251.395 > 350.1 > 2 5 10 $$$$