71103218 -OEChem-04192416433D 61 65 0 1 0 0 0 0 0999 V2000 -2.5035 -1.5040 -2.2023 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4075 -0.7238 2.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3751 -0.1576 -3.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 1.4882 -2.0338 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7398 2.3642 -1.9230 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9947 -0.0180 2.2724 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0268 4.1295 -0.6872 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5566 3.1349 0.2412 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8754 -2.4411 0.3488 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4668 1.8598 0.4798 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5868 -1.5104 0.0288 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8415 -0.6715 -1.2491 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9273 -0.9058 0.0058 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8205 -1.6164 0.9353 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3584 -1.0080 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2035 -0.6232 0.8382 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5783 0.1510 -0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5224 -0.2368 -1.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6917 0.5633 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5582 0.8548 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4215 -0.2510 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0993 1.3885 -1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3753 0.7886 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 1.8008 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3821 -1.4424 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 1.2698 1.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3535 -3.7612 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0003 -2.5591 1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 3.1405 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1213 2.0490 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6301 -2.7173 0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2089 -0.9141 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8306 2.6026 2.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3452 3.5365 1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7049 -3.4640 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2837 -1.6607 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5317 -2.9357 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 -2.5117 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 -1.8760 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5109 -2.0341 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 -0.9649 1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7749 -0.9572 -2.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 0.5483 2.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7256 -3.7480 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8026 -4.2257 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1754 -4.4391 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6939 -2.8892 2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5696 -1.6282 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7283 -3.2888 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3201 1.1005 -2.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9918 -3.1412 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0382 0.0650 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 1.9923 -2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5140 2.9097 2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6588 4.5730 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8975 -4.4570 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -1.2516 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8941 0.9391 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0912 2.6509 0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3679 -3.5175 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4259 4.9786 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 42 1 0 0 0 0 2 15 2 0 0 0 0 3 18 2 0 0 0 0 4 19 1 0 0 0 0 4 50 1 0 0 0 0 5 22 1 0 0 0 0 5 53 1 0 0 0 0 6 21 2 0 0 0 0 7 29 1 0 0 0 0 7 61 1 0 0 0 0 8 30 2 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 30 1 0 0 0 0 10 58 1 0 0 0 0 10 59 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 14 21 1 0 0 0 0 14 40 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 30 1 0 0 0 0 24 29 1 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 26 33 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 34 2 0 0 0 0 31 35 1 0 0 0 0 31 51 1 0 0 0 0 32 36 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 35 37 2 0 0 0 0 35 56 1 0 0 0 0 36 37 1 0 0 0 0 36 57 1 0 0 0 0 37 60 1 0 0 0 0 M END > 71103218 > 0.8 > 1 4 3 2 > 51 1 -0.68 10 -0.8 11 0.06 12 0.48 13 0.2 14 0.33 15 0.45 16 0.29 17 -0.12 18 0.49 19 -0.06 2 -0.57 20 -0.14 21 0.49 22 0.05 23 0.03 24 0.03 25 -0.14 26 -0.15 27 0.27 28 0.27 29 0.08 3 -0.57 30 0.62 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.53 42 0.4 43 0.15 5 -0.53 50 0.45 51 0.15 52 0.15 53 0.45 54 0.15 55 0.15 56 0.15 57 0.15 58 0.37 59 0.37 6 -0.57 60 0.15 61 0.45 7 -0.53 8 -0.57 9 -0.81 > 3.4 > 16 1 1 acceptor 1 1 donor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 cation 6 11 12 13 15 17 18 rings 6 11 12 14 19 21 23 rings 6 13 16 17 20 22 24 rings 6 20 24 26 29 33 34 rings 6 25 31 32 35 36 37 rings > 37 > 5 > 0 > 0 > 0 > 0 > 1 > 1000 > 043CF2F200000001 > 120.0059 > 81.348 > 11421498 54 17267760484571487254 11578080 2 18341331175425387664 11763715 3 18045806695470673199 12107698 1 18200308793716359337 12156800 1 17481177525753633484 12160290 23 16083026530664447687 12166972 35 17988353780939814329 12293681 4 18197223542012258952 12633046 712 18336826394777060494 12633257 1 18199488613897212467 12788726 201 17761483691644453258 131258 43 17608407770911287735 13140716 1 18410848850194605297 13533116 47 18337961215494695139 13583140 156 17987793141309227865 13835254 42 18194970866974915315 14347329 18 16590824912022573893 14725015 67 18196652883321275777 14950920 106 18201455683080652163 14955137 171 18270130002340610342 15131766 46 17343213327861694529 15444296 121 18126861391010373128 15911013 46 18260267490208719587 17349148 13 14908174235796884194 17492 89 18338518650504354179 17974551 9 18272357655526404112 17980427 23 17416697842778172624 18393751 57 17476349977811721784 20197701 30 9654992422320511100 20691752 17 16660640786666382448 21033648 29 18266166241469006889 22182313 1 18042104600679988054 23559900 14 18408603668925549163 392239 28 17903635534009843113 437815 12 18057326085516105022 460360 51 18131060563265781414 463206 1 18193826051705858658 469060 322 17482533579877196207 5081480 168 18412544276214588012 6086070 43 18339916018208695711 6287921 2 18191306176879999510 6371380 46 18121491358871906869 9658208 31 17461128025424900271 > 704.53 10.81 4.61 2.06 0.54 1.16 0.62 -4.55 -2.66 -2.93 -0.65 0.39 0.37 1.72 > 1577.073 > 365.1 > 2 5 10 $$$$