70576736 -OEChem-04242401343D 57 59 0 1 0 0 0 0 0999 V2000 -3.1669 0.1561 1.4895 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2939 -2.0968 -0.9516 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5433 -0.1109 0.5363 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8694 1.3970 -0.5056 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9797 -1.9255 0.4724 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1557 0.2408 -0.6586 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 2.3333 0.5266 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8950 3.2673 1.5652 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5912 0.1491 -0.8021 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8429 0.4063 -1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6916 1.5648 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8362 2.8104 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6485 2.5478 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9385 -0.5308 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 1.3221 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7021 -2.6998 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3029 -2.7111 1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4652 0.1618 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1093 1.1586 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3145 2.2228 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 -3.0386 -0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7922 -2.9651 1.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 -0.9192 -0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 1.0654 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5909 -1.0191 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2173 -0.0258 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3497 -3.2354 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 0.4747 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9437 -0.4685 -1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4747 -0.4868 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5309 0.6416 -2.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1571 1.2946 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5052 1.7691 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4721 3.1392 -1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4451 3.6265 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0437 3.4635 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9784 2.4213 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2855 -3.6277 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0423 -2.1884 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7443 -3.6530 1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9765 -2.1533 2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0491 -3.6311 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8921 -3.6268 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6045 -2.1511 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0171 -3.5367 2.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1624 -3.5313 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3508 -2.0240 1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 -1.7053 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 1.8301 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 4.0269 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6090 3.0308 2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9488 -4.0060 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3448 -3.6323 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8246 -2.9783 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4704 0.3194 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2735 1.5508 -0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3641 -0.0027 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 25 1 0 0 0 0 2 27 1 0 0 0 0 3 26 1 0 0 0 0 3 28 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 15 2 0 0 0 0 6 18 1 0 0 0 0 7 15 1 0 0 0 0 7 20 2 0 0 0 0 8 20 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 16 21 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 22 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 70576736 > 1 > 1 40 52 48 27 45 19 28 53 35 5 16 22 23 42 4 30 39 20 43 10 44 18 50 17 25 24 47 12 38 26 51 41 31 11 7 2 6 46 33 15 37 32 36 8 21 9 3 14 29 34 49 13 > 26 1 -0.57 13 0.37 14 0.57 15 0.72 16 0.3 17 0.3 18 0.31 2 -0.36 20 0.41 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.28 28 0.28 3 -0.36 4 -0.84 48 0.15 49 0.15 5 -0.66 50 0.4 51 0.4 6 -0.62 7 -0.62 8 -0.9 9 0.43 > 8.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 8 donor 4 4 6 7 15 cation 6 18 19 23 24 25 26 rings 6 4 9 10 11 12 13 rings 6 6 7 15 18 19 20 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0434EA6000000001 > 108.9336 > 40.632 > 10290309 65 18341342106413269686 10366900 7 17417802916557252000 105312 117 17532358782798378125 10675989 125 17329985794309367572 107951 10 17749953254869101099 10906281 52 17987526913488185917 1100329 8 16539895361730441013 11135609 12 18261396710208813721 11552529 35 17846216734193472639 11796584 16 18041553638370439674 12422481 6 18193865780595699139 12633257 1 17702118060519973779 12788726 201 17767681655458314424 13140716 1 17911800489977189626 13402501 40 18341609283258144263 13544653 18 18343301427580194884 13583140 156 18272365408137142988 15163728 17 16519317078932031109 21279426 13 18123745357655788901 221490 88 18339360868005723696 23559900 14 18339068380664606104 3298306 158 18048024186869125295 3383291 50 18268420253396811355 4015057 19 18200573865954568757 4058900 60 17683806506609525261 4073 2 18335420149807015376 4921388 177 17821731632798123241 5104073 3 18342737365435732466 56633871 153 18051421961547272403 633830 44 13407079137460751688 9709674 26 18341320171909053245 > 533.71 11.69 4.12 1.38 10.39 1.5 -0.29 3.28 0.25 -2.88 -0.77 -1.38 0.28 3.03 > 1127.251 > 298.2 > 2 5 10 $$$$