60194033 -OEChem-04182417043D 64 69 0 1 0 0 0 0 0999 V2000 6.6207 0.1414 -1.2397 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9642 -3.8262 -0.1375 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3397 -0.5201 1.6658 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0654 5.6284 -0.4234 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5876 -1.4371 -0.1968 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7317 -1.5920 0.4913 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2544 2.0913 0.1663 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -1.0364 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 -1.2982 1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2369 -1.6772 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4753 -1.8460 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7844 0.4529 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 -0.2029 0.5168 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1283 0.7450 0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6321 -2.3756 -0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0509 1.6498 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3717 -2.6675 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0343 -3.2744 -2.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5432 -1.8850 -2.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5248 -2.4338 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0066 2.6685 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0531 0.0502 1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 2.0052 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5034 2.8136 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9307 -2.0744 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 4.0107 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6665 3.3440 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6925 4.3308 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6383 -1.1135 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5260 -2.7030 0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9411 -0.7809 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8288 -2.3706 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5363 -1.4094 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 6.5926 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1052 -2.2159 1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4741 -0.4889 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0268 -1.1582 -1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0256 -2.7351 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2402 -2.9156 1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 -1.5353 2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9380 -0.0824 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4594 -2.0235 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0909 -3.4715 -2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3907 -4.0968 -2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5642 -1.7785 -2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2680 -1.1481 -2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 -2.5532 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 -3.4207 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1921 1.1145 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5667 -0.3949 2.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 1.2622 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4157 3.5333 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3228 2.1333 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6946 3.3307 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4601 4.7392 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7193 3.6074 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8199 -0.3552 2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1857 -0.6165 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9853 -3.4518 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2922 -2.8596 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5505 -1.1503 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 6.4079 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5622 6.6626 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4958 7.5676 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 17 2 0 0 0 0 3 22 1 0 0 0 0 3 57 1 0 0 0 0 4 28 1 0 0 0 0 4 34 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 41 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 27 2 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 M END > 60194033 > 1 > 1 16 48 21 28 12 43 9 54 50 18 5 34 36 39 53 42 35 40 20 8 37 27 24 44 13 49 14 38 23 26 46 19 41 51 7 45 2 32 17 11 56 47 52 15 6 31 33 55 30 22 4 10 3 25 29 > 46 1 -0.19 10 0.21 11 0.3 12 -0.16 13 0.48 14 -0.33 15 -0.1 17 0.63 18 -0.2 19 -0.2 2 -0.57 20 0.41 21 -0.15 22 0.28 23 -0.15 24 0.26 25 -0.14 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.68 30 -0.15 31 0.19 32 -0.15 33 -0.15 34 0.28 4 -0.36 42 0.1 43 0.1 44 0.1 45 0.1 46 0.1 5 -0.69 51 0.15 55 0.15 56 0.15 57 0.4 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 7 0.05 8 0.16 9 0.21 > 7.8 > 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 4 5 8 9 10 rings 5 7 12 14 16 21 rings 6 16 21 23 26 27 28 rings 6 25 29 30 31 32 33 rings 6 6 8 11 12 13 14 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967CF100000001 > 106.2004 > 56.006 > 10290309 65 17548138827102619656 10411042 1 18409729577491301107 10675989 125 16038285641837127110 10940486 97 18130503128346397527 11488393 25 17977383064434865075 11621639 179 17897706710190071661 12788726 201 18117294579250113178 13009979 54 17917152818546097355 13140716 1 18190754028970307865 13540713 5 17986403402542937507 13757389 114 18197500610595500229 13782708 43 17775275054939105606 138480 1 14878063697790969176 13911987 19 17829874457232394757 14068700 675 18130776902394024743 14394314 77 18338530724074375144 14508225 48 18339628014971392191 14790565 3 17545609950449432200 15439362 3 18049154772685442909 16087824 20 18194679264782234301 16992727 255 18044076966127368045 17627616 140 17618782900270090222 17686467 74 18271798086646214002 17980427 23 18201444700559398287 21344244 246 17908132527582042319 21796203 349 17975454370783904641 21814621 53 15502369028720390282 21927370 108 18410582785761805651 23559900 14 18193266618828908395 23929065 36 18121472710592822034 255183 313 17983867687857300273 3380486 145 18267037075962514211 3504750 166 17975678516859946922 376196 1 16820244468630985857 4015057 19 18261393411447356506 4280585 95 18339909476773329671 45266715 3 17619913193981276444 463206 1 18263658401474606194 469060 322 18272368667838804151 5171179 24 18340474660241581393 550186 72 18410012131196081476 57527293 21 18059299751595458550 6036956 94 18115887226063930340 6608658 132 18410583872920755622 6669772 16 17475518751220592660 6700243 42 17915204376414210518 9981440 41 17471573226737903960 > 659.88 12.34 7.3 1.4 15.99 14.35 -0.17 -14.28 -1.28 -2.59 -2.14 -1.35 -1.11 -2.37 > 1447.755 > 362.7 > 2 5 10 $$$$