2931248 -OEChem-04252401493D 52 56 0 0 0 0 0 0 0999 V2000 -0.4934 -2.4371 -1.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8502 1.7744 1.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 1.5317 -2.6694 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5341 -1.3466 1.2574 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6371 -1.1478 -2.9199 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5470 -3.8951 0.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5393 -2.4413 1.6745 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7254 -0.8452 0.7445 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6735 -1.2531 1.2938 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3672 0.2706 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0482 -0.0716 -1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 -0.7573 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8218 1.6552 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3202 -1.4099 -1.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7318 -2.1514 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5466 2.3486 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8575 0.9097 -1.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4949 -0.5342 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5529 -1.7717 -1.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 2.2556 -1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5091 -3.1760 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0909 0.5536 -2.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2911 -1.5434 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 -0.7874 -2.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8445 -2.9497 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9896 3.6636 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9761 3.5706 -1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 2.4032 2.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7042 4.2744 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5029 1.4410 1.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 0.1218 2.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6752 1.8772 1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4228 -0.7728 2.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7283 0.9827 1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6022 -0.3424 1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6118 1.9656 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8629 0.4762 0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8203 -2.8213 -2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 1.7206 -2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 -4.2051 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7952 4.2212 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5330 4.0462 -2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 2.6611 3.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5514 3.3318 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 5.2974 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 -0.2278 2.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 2.9062 0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5432 2.3998 -2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9126 -2.2217 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1224 -0.3382 -3.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2888 -1.7974 2.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6311 1.3528 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 28 1 0 0 0 0 3 22 1 0 0 0 0 3 48 1 0 0 0 0 4 23 1 0 0 0 0 4 49 1 0 0 0 0 5 24 1 0 0 0 0 5 50 1 0 0 0 0 6 25 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 19 2 0 0 0 0 15 21 2 0 0 0 0 16 26 2 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 18 23 2 0 0 0 0 18 37 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 20 27 1 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 26 29 1 0 0 0 0 26 41 1 0 0 0 0 27 29 2 0 0 0 0 27 42 1 0 0 0 0 28 30 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 46 1 0 0 0 0 32 34 2 0 0 0 0 32 47 1 0 0 0 0 33 35 2 0 0 0 0 33 51 1 0 0 0 0 34 35 1 0 0 0 0 34 52 1 0 0 0 0 M CHG 2 7 -1 9 1 M END > 2931248 > 0.8 > 1 43 21 4 31 23 16 2 18 3 40 25 30 13 24 12 28 26 19 42 29 27 11 44 15 41 22 36 32 37 7 14 20 38 35 33 39 8 5 17 6 34 10 9 > 49 1 -0.16 10 -0.06 11 0.03 13 0.03 14 0.08 15 0.08 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.14 22 0.08 23 0.09 24 0.08 25 0.54 26 -0.15 27 -0.15 28 0.42 29 -0.15 3 -0.53 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.13 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 48 0.45 49 0.45 5 -0.53 50 0.45 51 0.15 52 0.15 6 -0.57 7 -0.52 8 -0.52 9 0.91 > 5 > 14 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 6 1 10 11 12 14 15 rings 6 11 14 17 19 22 24 rings 6 12 15 18 21 23 25 rings 6 13 16 20 26 27 29 rings 6 30 31 32 33 34 35 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 28 > 002CBA3000000001 > 120.6494 > 71.191 > 10169797 241 16963528997495826699 11421498 54 17970627621869796568 11578080 2 17917164800898048641 11582403 64 16517671135679256053 12156800 1 18268441135300425306 12422481 6 16558754477644881074 12633257 1 17845930848280042074 12788726 201 18187664508648710111 13726171 33 18201454588028145440 13965767 371 17128447933173103744 14068700 675 17822278137047676458 14856354 85 17693062552253329016 15064986 96 17487907910693032467 15131766 46 15195275426861504458 15664445 248 17903086868806827373 15721738 202 17313667164888665770 16067689 68 17897421936768232970 20587220 46 13631483078843875577 20691752 17 18129945705746549079 20764821 26 17844542014796185841 22121540 332 15768119820479231488 22182313 1 17560240211213284444 22223350 30 17908155282366346299 23419403 2 17632307726689378885 244849 19 17702950201695693158 35225 105 17903318616435192399 3886686 26 17901941946337031946 508706 21 18272089340460954349 57527573 199 17627215772340277232 57527585 103 18201162044582504713 9981440 41 17628893674001407503 > 668.35 8.56 4.64 2.75 2.68 1.54 -0.97 -5.14 3.18 -6.32 0.42 2.99 0.19 1.61 > 1504.985 > 349.8 > 2 5 10 $$$$