53298510 -OEChem-04232420553D 74 77 0 1 0 0 0 0 0999 V2000 -0.7450 -0.6727 1.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 2.6035 1.3319 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 -0.4904 -2.5663 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 -2.3324 -0.5635 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 -2.9372 0.9632 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6456 -1.3062 0.7711 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 0.0008 -1.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 0.8411 -0.4752 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2992 1.7626 -0.2371 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1130 1.8326 -0.8803 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5615 0.9797 -0.5826 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2293 2.7815 0.8950 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3414 -0.3365 0.5164 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2721 3.0188 0.1487 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6522 0.0597 -1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0339 3.6770 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4715 0.4302 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 2.2519 2.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3994 1.1582 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5363 -0.2225 1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1544 5.0153 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6216 -0.3572 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6577 1.4418 -0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 -0.8711 1.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8852 0.7101 -1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3217 -1.9212 0.5011 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8725 -1.9990 1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8021 -0.8271 -1.4260 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8189 0.2855 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4879 -1.7284 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6767 -1.3669 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 -3.1915 1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4814 -2.1527 3.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0617 -1.4236 -2.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8825 -0.4429 -0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5513 -2.4568 -0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7487 -1.8142 -1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2802 2.4374 -1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 2.3187 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1915 1.6371 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1452 3.3868 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5342 -1.1995 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 3.7702 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6361 -0.4947 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9551 -0.2087 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8741 1.2586 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 1.7282 2.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0138 1.5790 2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2517 3.0830 3.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2684 0.3589 -2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4041 0.4465 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0882 5.4952 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 5.6610 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0810 3.3871 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8521 2.2644 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3751 -0.5940 2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1313 1.0758 -2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7183 1.0179 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -1.1629 -2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9347 1.3537 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5614 -2.2421 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1959 -2.9967 2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 -3.6547 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -3.9409 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 -1.8213 3.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4506 -3.2061 3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9071 -1.5780 3.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9703 -1.0976 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1448 -1.1227 -3.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0333 -2.5181 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8146 0.0575 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4472 -3.5245 -1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9277 -3.0667 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5767 -2.3814 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 14 1 0 0 0 0 2 54 1 0 0 0 0 3 15 2 0 0 0 0 4 26 1 0 0 0 0 4 73 1 0 0 0 0 5 27 2 0 0 0 0 6 31 2 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 38 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 39 1 0 0 0 0 11 17 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 41 1 0 0 0 0 13 20 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 23 2 0 0 0 0 19 50 1 0 0 0 0 20 24 2 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 31 1 0 0 0 0 28 34 1 0 0 0 0 28 59 1 0 0 0 0 29 35 1 0 0 0 0 29 60 1 0 0 0 0 30 36 2 0 0 0 0 30 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 37 2 0 0 0 0 35 71 1 0 0 0 0 36 37 1 0 0 0 0 36 72 1 0 0 0 0 37 74 1 0 0 0 0 M END > 53298510 > 0.8 > 1 3 2 4 > 47 1 -0.43 10 0.14 11 0.3 12 0.14 13 0.42 14 0.42 15 0.57 16 -0.28 17 0.14 19 -0.29 2 -0.68 20 -0.29 21 -0.3 22 -0.14 23 -0.29 24 -0.29 25 0.14 26 0.48 27 0.66 28 0.06 29 -0.15 3 -0.57 30 -0.15 31 0.45 33 0.06 35 -0.15 36 -0.15 37 -0.15 4 -0.68 44 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.15 56 0.15 6 -0.57 60 0.15 61 0.15 7 -0.73 71 0.15 72 0.15 73 0.4 74 0.15 8 0.06 > 5.6 > 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 5 7 8 9 11 15 rings 6 22 29 30 35 36 37 rings 6 8 9 10 12 14 16 rings > 37 > 9 > 0 > 2 > 0 > 0 > 1 > 4 > 032D454E00000001 > 137.6524 > 55.893 > 10622 236 17898559878729450050 11135609 187 18113057138266112356 11513181 2 17980213993401941118 11578080 2 17391931622641530173 12422481 6 16988841666278983485 12788726 201 18265623091266762448 1361 2 18412262852192454982 14068700 675 18409442553453481496 14787075 74 18261394429496698831 14931854 50 18113909234414186038 14955137 171 17846212289424320421 15927050 60 17695060398439155708 17492 54 17168146727980304667 17909252 39 18343580741718727475 18393751 57 18125972050039909786 20775438 99 17766257049272127287 22393880 68 18263071284415145095 23559900 14 18042124435176486589 244849 19 17975701906881530025 463206 1 18337674221105025495 484989 97 17896333569557300491 513532 50 18199461228890320936 57527452 28 17132116844656732558 6669772 16 18052532472037179737 70251023 43 18202290195310458996 > 721.25 12.6 4.31 2.14 9.38 3.75 -0.52 -10.38 7.03 -0.84 -1.96 -0.63 -0.75 -0.98 > 1528.258 > 394.8 > 2 5 10 $$$$