72678365 -OEChem-05132421383D 61 66 0 1 0 0 0 0 0999 V2000 3.6389 1.8669 2.1712 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9679 -4.4256 -1.7946 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1881 4.6405 -1.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3022 1.0303 0.9593 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1754 -2.4820 -0.8562 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7706 1.3994 -0.3994 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.7188 2.5506 0.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 -0.4331 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 -1.5013 -1.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3692 -1.5713 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 0.3055 -1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9562 0.5784 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -4.5397 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 2.4909 -0.3921 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5998 1.8855 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4925 -3.8134 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0432 -5.7600 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2816 -4.4933 1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3291 0.4145 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1321 1.8792 -0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7879 1.6786 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7787 3.4092 -1.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2430 -0.6590 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1150 1.9165 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1527 0.9802 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5725 -0.4330 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0003 0.8364 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 1.0255 1.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8994 0.1009 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2980 0.1914 2.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8456 -0.7332 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0449 -0.6880 1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6796 2.3524 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 -1.4169 -2.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3878 -1.6939 -2.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2229 -1.5272 1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 -1.7955 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2439 -0.4297 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3074 0.7060 -2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7988 -4.5508 0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9521 3.0972 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 -6.5752 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 -6.0777 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2005 -3.9531 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9502 -4.4560 2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7604 3.5318 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2669 2.8732 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3554 2.0086 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2303 2.9809 -2.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 3.6405 -1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 -1.6597 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3856 2.9242 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2731 -1.2646 0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1981 5.2081 -2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7561 0.0556 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4527 0.2268 3.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4272 -1.4178 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7815 -1.3374 1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7454 2.3247 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5659 3.0576 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1502 2.6810 2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 16 2 0 0 0 0 3 22 1 0 0 0 0 3 54 1 0 0 0 0 4 27 1 0 0 0 0 4 33 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 14 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 26 2 0 0 0 0 23 51 1 0 0 0 0 24 27 2 0 0 0 0 24 52 1 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > 72678365 > 1 > 1 38 3 24 25 6 47 45 16 48 36 29 31 50 43 26 23 44 37 18 33 17 39 28 35 5 19 27 42 40 13 30 46 12 22 20 15 21 2 49 9 34 32 11 4 41 8 10 14 7 > 46 1 -0.19 10 0.22 11 0.27 12 -0.16 13 -0.1 14 0.45 15 -0.33 16 0.63 17 -0.2 18 -0.2 2 -0.57 20 0.41 21 -0.15 22 0.28 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 0.08 28 0.19 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.28 4 -0.36 40 0.1 42 0.1 43 0.1 44 0.1 45 0.1 46 0.27 5 -0.51 51 0.15 52 0.15 53 0.15 54 0.4 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.81 7 0.03 8 0.16 9 0.22 > 7.8 > 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 4 5 8 9 10 rings 5 7 12 15 19 21 rings 6 19 21 23 24 26 27 rings 6 25 28 29 30 31 32 rings 6 6 8 11 12 14 15 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454FBDD00000001 > 92.0439 > 61.079 > 10074138 170 18267850851990659082 1100329 8 18264771136979502663 11115154 58 17123348411429990783 11534866 41 17896905204872877291 11578080 2 17056680614552597760 11719270 70 18409172074115385201 12422481 6 18272371962057049420 12788726 201 17615978041870610262 12839892 36 18337104549548767976 13140716 1 17907015427957271580 13692114 37 18343300409720899207 14725015 67 18121788223080644206 14863182 85 18263099733460992261 14866123 147 18410284839865141322 15347590 135 18130522877106490331 15420108 30 18272080553396197519 15475509 84 17832149690229345419 15815584 197 18195270852854405167 16728300 4 17605537865279063482 17974551 9 17700959196844727208 20028762 73 18343584057776540551 20197701 30 18201997703120063758 21033648 29 18130780179142634440 21304304 249 18409729581801975806 21703447 108 17760087316108620451 22223350 30 18127410270466225913 22956985 138 17684936799724722586 23569917 315 18342177786937693271 392239 28 17775568636937591737 4408954 64 17101462632052055931 465052 167 17895204293779737064 5385378 56 18198351650307888353 550186 7 16299766695359792783 57527306 92 15985094176608496576 58807428 26 18412543176122340833 5912855 24 18118405287989485434 6679774 75 18261123975369588587 79837 15 18412549837875573803 86090 222 18127427669547598838 9981440 41 18409454665905101235 > 639.3 11.86 6.35 1.63 1.04 9.85 -0.15 -7.24 -7.55 -3.58 0.47 1.04 0.12 -0.83 > 1407.549 > 349.9 > 2 5 10 $$$$