71625027 -OEChem-04162415313D 79 86 0 1 0 0 0 0 0999 V2000 2.3625 2.4129 1.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4774 3.1665 0.9627 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8676 2.4709 0.7911 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8922 3.5206 0.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3729 -2.7309 0.1550 N 0 0 2 0 0 0 0 0 0 0 0 0 0.7366 -0.4239 -0.4619 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6657 0.1001 0.6590 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2485 1.4773 1.1958 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0495 1.9101 0.4580 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4020 -1.7536 -0.9583 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6940 -0.5528 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1337 0.8151 0.7346 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5694 0.6230 -1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1987 2.0029 -1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8618 -0.9262 1.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9539 0.4451 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8628 -1.5078 -1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 -2.3345 1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 -0.3124 -0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5359 1.1973 0.2522 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3258 1.7323 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6570 -4.0983 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 -5.0929 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 0.1682 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7854 0.1944 -1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 2.2594 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6016 -6.4443 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4546 -5.4322 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2356 4.2406 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 1.4632 -1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9815 0.5414 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0092 -0.4392 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0734 0.5863 -1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4249 -0.1184 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4907 0.9056 -1.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5105 -0.0659 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0498 1.4543 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -2.1498 -1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7563 -1.3210 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3706 -0.8837 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1954 0.7100 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2194 0.2863 -2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4599 0.7195 -2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0205 2.6806 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 2.3961 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9434 -0.9877 2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 -0.5959 2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7557 -1.3277 -2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 -2.4010 -1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2739 -2.3843 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0634 -3.0191 2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 1.2793 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 -4.2602 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7352 -4.2969 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3958 -5.0803 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3276 -0.8344 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5593 0.1148 1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3378 -0.3547 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -7.2963 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7653 -6.6636 -0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9979 -4.9729 -0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0456 -5.6028 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 5.1269 0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 4.4681 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3187 4.1617 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1701 1.8451 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 3.1435 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2274 1.5392 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9805 -0.4075 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7548 -1.4653 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7571 -0.3747 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4168 1.3557 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7289 3.7049 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7393 0.8463 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1211 -0.8734 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7513 1.9297 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5333 0.8677 -2.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5206 0.2322 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3365 -1.0684 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 9 1 0 0 0 0 2 29 1 0 0 0 0 3 20 1 0 0 0 0 3 67 1 0 0 0 0 4 26 1 0 0 0 0 4 73 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 20 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 18 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 20 52 1 0 0 0 0 21 26 2 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 55 1 0 0 0 0 24 31 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 30 2 0 0 0 0 25 58 1 0 0 0 0 26 30 1 0 0 0 0 27 28 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 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 68 1 0 0 0 0 32 34 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 35 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 36 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 36 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 M END > 71625027 > 1 > 1 7 4 11 19 15 12 14 8 10 20 13 5 3 6 16 2 9 18 17 > 32 1 -0.36 10 0.27 16 -0.14 17 0.14 18 0.27 19 -0.14 2 -0.56 20 0.28 21 0.08 22 0.37 23 -0.19 25 -0.15 26 0.08 27 -0.2 28 -0.2 29 0.28 3 -0.68 30 -0.15 4 -0.53 5 -0.81 55 0.1 58 0.15 59 0.1 60 0.1 61 0.1 62 0.1 66 0.15 67 0.4 7 0.14 73 0.45 8 0.28 9 0.28 > 9.6 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 donor 1 5 cation 5 1 7 8 16 21 rings 6 16 19 21 25 26 30 rings 6 31 32 33 34 35 36 rings 6 5 6 7 10 15 18 rings 6 6 7 10 16 17 19 rings 8 6 7 8 9 11 12 13 14 rings > 36 > 7 > 0 > 0 > 0 > 0 > 1 > 2 > 0444E94300000001 > 150.5165 > 62.786 > 10074138 170 17837738448003800768 102385 1 17907298754150036320 10319688 140 18337674088330635795 10462385 53 18261682571487169227 10675989 125 18263360287979103275 11069576 57 18265890259866224663 11135926 11 18409170983140931611 11578080 2 17388543705246442708 11719270 70 18409720751343940570 11991303 11 18116724108698368878 12107183 9 17551522046658418769 13150687 139 18338247037505141750 13540713 4 17698175285707722284 1361 2 18411418440922061315 13692114 37 18340477971777677650 13911987 19 18262818344283712532 14068700 686 18187646882240649565 14400156 96 7852990703329345631 14675020 138 18341034277183934314 14863182 85 18336555974919146357 15131766 46 16591415681592748540 15276724 80 18267022753313127661 15324884 4 17972634170787974106 15483637 11 17834960046002139467 15484559 13 18342457053868008446 15840311 113 12973882619868580941 15968369 26 18118102707380413371 16728300 4 17461694248839980282 16993438 75 17973166411725891891 17134984 74 18339912806243305575 17909252 39 18192427477145984723 18365409 1 18121785194811903967 19315092 285 17916013569680276627 19319366 153 18412539912047988503 20028762 73 18342739564243404822 20775438 99 18202285836003446526 20775530 9 17471298349216627291 21033650 10 16010160761721804765 21133410 52 18123739864726167078 21285901 2 17531241704690979765 21703447 108 18196927781984656963 22956985 138 18048870793748866330 23516275 137 16771862976533803919 23522609 53 16987184758302061929 23559900 14 17977941285296373529 25222932 49 18201151165984199991 25223398 141 17971208142270999942 3103668 31 17904770225356765207 3383291 50 18338804412903021858 3882209 13 17469297272376864075 404807 78 17897173627144080435 4073 2 18410862096960468835 484989 97 18338253651259580566 57359948 33 17677043548173313157 57527306 92 16298673875845042692 70251023 43 18127984009446052942 > 712.4 12.77 6.34 1.44 29.21 12.28 -0.25 -5.98 -4.37 -5.58 1.45 0.08 -0.15 0.15 > 1581.569 > 376.7 > 2 5 10 $$$$