437497 -OEChem-12282221423D 28 28 0 0 0 0 0 0 0999 V2000 1.2728 -0.0517 0.1645 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2224 0.6805 -2.1454 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0133 0.7933 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9951 -0.9027 -0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 -0.0561 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8727 0.3014 -0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8018 -0.4267 1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0716 2.2123 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0758 -2.3152 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2669 0.2880 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1961 -0.4403 1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9286 -0.0829 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 0.7933 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0357 0.4167 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5455 -0.9531 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0117 -0.5200 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2492 -0.7211 2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 2.2436 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 2.6514 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6641 2.8443 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5525 -2.3317 0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0814 -2.7626 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6634 -2.9494 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 0.5641 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7114 -0.7320 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0143 -0.0942 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7809 0.9533 -2.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7518 0.9502 -2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 437497 > 0.6 > 1 9 7 6 5 3 4 2 8 > 16 1 -0.84 10 -0.15 11 -0.15 12 -0.15 17 0.15 2 -0.9 24 0.15 25 0.15 26 0.15 27 0.4 28 0.4 3 0.37 4 0.37 5 0.1 6 0.1 7 -0.15 > 3 > 4 1 1 cation 1 2 cation 1 2 donor 6 5 6 7 10 11 12 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0006ACF900000001 > 54.0222 > 20.3 > 10857977 72 17168140191272013361 12326174 3 18341602699258103578 12423570 1 9484292094919567137 12524768 44 17603876640658833887 13538477 17 16486679355412388215 13898156 1 16486959718061088742 14817 1 13900750018425067636 15310529 11 17918268775217981977 15775835 57 16988285381766743144 16945 1 18412543219098413611 20361792 2 17843685465495539750 20379382 53 18341906181356932372 20645464 45 18040707099852167801 20645476 183 17131828828370567565 20711985 344 16806451301397367183 21040471 1 16517074126133451709 21061003 4 18198059179919487602 22802520 49 17315088657350949498 23211744 41 17824793793845163936 23552423 10 15912787002331844029 2748010 2 16589694666204490491 369184 2 18131070424647914459 430814 3 17416974017765304180 4369600 1 16154006723545197794 5084963 1 16806715179798087841 528862 383 17988922279832576714 77492 1 17060616702818271114 > 236.99 3.89 1.71 1.57 0.95 0.04 -0.43 0.04 0.54 -2.27 0.17 0.66 -0.05 0.19 > 476.759 > 140 > 2 5 10 $$$$