72678375 -OEChem-05042413283D 66 71 0 1 0 0 0 0 0999 V2000 5.1105 -1.6680 -2.3356 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1123 -1.3919 1.7540 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6311 5.6812 0.7493 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7709 -2.1795 -0.5195 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.5252 -1.2058 0.1321 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0367 1.5567 -0.3032 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7402 -0.8815 -0.4411 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 -1.0799 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3754 -2.1912 -1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8948 -0.9996 -1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2978 -1.4633 0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2391 0.2711 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2363 -3.0589 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 -0.8995 -0.7802 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8612 -2.5837 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6032 0.2729 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6078 -4.5033 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 -3.9443 2.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 1.5859 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9633 2.3786 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9593 -0.8585 -2.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8332 -1.1758 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4278 2.2049 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4102 2.0132 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9361 3.7549 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 3.5803 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6978 4.3420 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1476 -0.7703 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9013 -0.4661 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7810 -0.9649 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8584 6.4064 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2888 -0.3562 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1684 -0.8551 0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9223 -0.5507 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 -3.1810 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3996 -2.0875 -2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1442 -0.0443 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1136 -1.8117 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1636 -0.8062 1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2188 -2.5065 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0096 -2.3162 1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3689 -0.8355 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5807 -1.7694 1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1571 -3.4032 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6089 -4.7220 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8503 -5.1940 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5965 -4.2582 2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3572 -3.7926 3.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2434 0.1556 -2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 -1.2072 -2.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 1.6351 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6165 2.4444 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1024 1.1913 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5318 2.7659 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8711 4.2998 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4235 4.0518 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3592 -0.7275 -1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 -1.6262 -3.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4202 -0.3120 -2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2688 -1.2029 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5468 6.0676 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 6.3861 -0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 7.4526 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8759 -0.1193 -2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6631 -1.0064 1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0025 -0.4652 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 58 1 0 0 0 0 2 22 2 0 0 0 0 3 27 1 0 0 0 0 3 31 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 22 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 6 24 1 0 0 0 0 7 22 1 0 0 0 0 7 28 1 0 0 0 0 7 57 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 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 18 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 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 23 26 2 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 27 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 59 1 0 0 0 0 30 33 2 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 34 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > 72678375 > 1 > 2 44 27 36 25 13 42 22 32 9 29 40 4 43 1 16 8 3 46 15 37 26 38 41 47 30 35 24 17 23 33 28 39 11 14 12 19 45 7 20 18 34 21 31 5 6 10 > 48 1 -0.68 10 0.22 11 0.22 12 -0.16 13 -0.19 14 0.45 15 0.37 16 -0.33 17 -0.2 18 -0.2 2 -0.57 20 -0.15 21 0.28 22 0.69 23 -0.15 24 0.26 25 -0.15 26 -0.15 27 0.08 28 0.12 29 -0.15 3 -0.36 30 -0.15 31 0.28 32 -0.15 33 -0.15 34 -0.15 4 -0.81 41 0.1 45 0.1 46 0.1 47 0.1 48 0.1 5 -0.51 51 0.15 55 0.15 56 0.15 57 0.37 58 0.4 59 0.15 6 0.05 60 0.15 64 0.15 65 0.15 66 0.15 7 -0.55 8 0.16 9 0.27 > 8.8 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 7 donor 4 5 8 10 11 rings 5 6 12 16 19 20 rings 6 19 20 23 25 26 27 rings 6 28 29 30 32 33 34 rings 6 4 8 9 12 14 16 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0454FBE700000002 > 108.3398 > 61.076 > 10006869 2 18341323458022887760 10411042 1 18339358535643322538 10675989 125 18126852826693370633 11136131 41 18194670686756566065 11456790 92 18188215287308374073 11720765 8 18410002235222030129 12293681 160 17976011888010163924 12788726 201 18192725453281856594 13140716 1 18266736870839439608 13533116 47 18113338583384351827 13540713 5 17755317682228811150 13583140 156 18192161605754337923 13636023 51 17385733499291250631 13782708 43 17894629241384156523 13835254 42 18194955245930946562 14068700 675 18117549631298440362 14400156 260 18267603315782373624 14400156 413 18114452418654084413 14415360 78 17904752633254864036 15081414 286 18271254918378299133 15082195 135 17913758686333169871 15183329 4 18342461426877944951 15439362 3 17765155364491522148 15483637 11 18267870484962012373 15629462 23 17691665815476500471 17980427 26 18051675935187984262 18365409 1 17544752326936743037 19301679 30 18050843321577438042 19319366 153 18188782755188160614 21033648 29 17676479597682109933 21344244 78 18264190449418226642 22122407 14 18270698545275121529 22311459 1 18339077215275151424 23559900 14 18341054124729241203 24771293 8 17988637536638896696 376196 1 17623852735653720316 3882209 13 18265881476198746225 4058900 60 17760922244275509820 6086070 43 18409738391128598803 6697151 62 18411688894822760199 70251023 43 18128832871473209806 > 662.17 14.88 6.95 1.62 36.78 11.82 0.25 -13.11 1.45 -12.01 -4.06 -1.19 -1.42 -1.04 > 1445.566 > 361.3 > 2 5 10 $$$$