60184318 -OEChem-04242404333D 70 75 0 1 0 0 0 0 0999 V2000 -5.5576 0.3927 2.3618 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7025 1.3473 -1.6343 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5444 -5.4645 -0.8379 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7746 -0.0927 0.1721 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1180 2.4920 0.6476 N 0 0 2 0 0 0 0 0 0 0 0 0 1.0991 1.2293 -0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6518 -1.2077 0.3217 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2828 0.7306 0.5465 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9012 1.2318 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 2.3876 1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 1.0321 1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 1.5967 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 -0.0563 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5265 3.4668 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9173 1.2595 0.8677 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1714 2.9430 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1278 0.0360 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7863 3.9559 -2.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4040 2.6724 -2.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.3898 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6390 -2.0969 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4089 1.2110 2.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4035 1.1181 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2404 -2.0884 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0546 -1.5631 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7099 -3.4639 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 -3.4553 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 -4.1312 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6790 0.5215 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4035 0.1281 1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3308 0.7083 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8207 -6.1002 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7798 -0.0781 1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 0.5021 -0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4316 0.1089 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3769 0.1166 -1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7792 2.2452 2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2116 3.3475 1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7237 1.8058 1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6278 0.0482 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 0.9769 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 2.6520 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9882 4.0377 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8074 1.2891 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4763 3.7824 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 2.1619 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4372 4.8130 -2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9882 3.8920 -3.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0254 1.7482 -2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4685 2.6673 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7089 2.2075 2.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6556 0.8142 3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 -1.5864 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3232 -2.0012 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6666 -0.6882 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2240 -2.2862 -0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6788 -3.9456 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6216 -3.9886 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8876 0.5764 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8631 0.3715 3.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9078 -0.0212 2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8402 1.0120 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2786 -6.0762 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4801 -5.6906 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 -7.1541 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3389 -0.3845 2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1511 0.6649 -1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4469 -0.0882 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2827 1.1588 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9922 -0.5864 -1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 60 1 0 0 0 0 2 23 2 0 0 0 0 3 28 1 0 0 0 0 3 32 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 23 1 0 0 0 0 8 29 1 0 0 0 0 8 59 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 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 41 1 0 0 0 0 12 42 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 24 27 2 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 30 61 1 0 0 0 0 31 34 2 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 35 2 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 M END > 60184318 > 1 > 1 22 32 15 24 37 36 18 33 25 21 34 3 14 20 16 35 39 30 11 26 28 8 6 27 19 7 9 13 23 17 10 38 12 31 5 4 2 29 > 49 1 -0.68 10 0.27 11 0.22 12 0.22 13 -0.16 14 -0.19 15 0.45 16 0.37 17 -0.33 18 -0.2 19 -0.2 2 -0.57 21 -0.15 22 0.28 23 0.69 24 -0.15 25 0.26 26 -0.15 27 -0.15 28 0.08 29 0.12 3 -0.36 30 -0.15 31 -0.15 32 0.28 33 -0.15 34 -0.15 35 0.08 36 0.28 4 -0.36 43 0.1 47 0.1 48 0.1 49 0.1 5 -0.81 50 0.1 53 0.15 57 0.15 58 0.15 59 0.37 6 -0.51 60 0.4 61 0.15 62 0.15 66 0.15 67 0.15 7 0.05 8 -0.55 9 0.16 > 9.8 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 8 donor 4 6 9 11 12 rings 5 7 13 17 20 21 rings 6 20 21 24 26 27 28 rings 6 29 30 31 33 34 35 rings 6 5 9 10 13 15 17 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 039656FE00000001 > 121.6421 > 66.151 > 10165383 225 18341619162385324737 10290309 65 18340774719331135862 10411042 1 17909830182294769287 10577160 183 17750497525930643792 10622 236 18118679066300821542 10940486 97 18334012830700697292 11524674 6 17346601885217179358 12522641 33 18191293889802174757 12988421 55 18270411477533540545 13911987 19 18268138778414728465 14866123 147 18199475531358971499 15021287 119 17603873329550668692 15042514 8 18125442157785782611 15230672 131 18340206268590062914 15320294 125 18334014999574570974 15361156 5 18115878575951166450 15439362 3 17760642573770970373 15484559 13 14575134110086120286 20511986 3 18040707053309576408 20609170 92 18263078830340316613 20771845 165 17899976028141615901 20771845 38 18342466902639709083 23516275 137 18120117004493738922 23559900 14 18128813243272375984 23576562 1 18114183073071459236 3103668 31 18265882735415890103 3383291 50 18200318839455311539 4015057 19 16629947932446646032 4017518 198 18339074874834272518 4394409 98 18336260137556779604 4409770 3 18409722989670410287 44802255 64 18334293124022980429 504843 32 18261106336381449911 5080951 261 17917416674986282575 5085150 59 18339066112731352567 5265222 85 18336551616345128776 5372103 7 16880173526809324333 57527295 17 16701452339091841233 6058803 2 17905345257121411285 6669772 16 18200036114489565719 6691757 9 18343584023437712472 > 697.46 18.79 5.94 1.73 55.1 10.11 -0.15 -8.36 1.28 -13.09 3.74 -1.71 -1.41 1 > 1519.533 > 381.9 > 2 5 10 $$$$