70155273 -OEChem-05132403373D 58 61 0 0 0 0 0 0 0999 V2000 3.8787 3.1000 -0.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5500 2.5050 -0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3333 -1.8663 -1.1267 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.8568 -3.7510 -0.0916 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4374 -1.3119 0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 -0.9574 -0.3006 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 -0.4753 0.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1461 -2.8145 0.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4291 -2.0608 0.7519 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5381 -2.6950 -0.6586 N 0 3 0 0 0 0 0 0 0 0 0 0 -7.3693 2.7258 0.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5999 -0.9425 1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7528 -2.0230 -1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6451 -0.1892 0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4989 -1.2589 -1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7964 -1.5496 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6439 -1.2950 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6993 -0.4936 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0454 -0.8083 0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1531 -2.4121 -0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3096 0.8196 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4728 0.9580 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9787 0.2226 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2632 1.8303 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4589 -2.9957 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5992 1.5311 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8357 1.5760 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5273 2.0135 1.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4095 1.7127 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7796 2.5762 1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6670 2.2889 -0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 3.3181 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1715 2.7223 -1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1551 -0.3077 1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -1.8543 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4816 -3.0304 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 -2.1300 -1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3692 0.7968 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2649 -0.0370 1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 -1.8302 -2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 -0.3120 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4286 -0.8966 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6157 -3.2035 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 1.0078 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 1.4074 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0581 1.2129 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0295 0.0072 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 -4.0027 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1120 1.9213 2.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8975 1.3819 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3602 2.9326 2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1582 2.4181 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3637 4.3822 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8902 3.1130 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1344 2.7639 -1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8982 3.5319 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4294 3.0173 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6986 1.8207 -1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 32 1 0 0 0 0 2 26 1 0 0 0 0 2 33 1 0 0 0 0 3 10 1 0 0 0 0 4 10 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 7 42 1 0 0 0 0 8 16 2 0 0 0 0 8 25 1 0 0 0 0 9 19 1 0 0 0 0 9 25 2 0 0 0 0 10 20 1 0 0 0 0 11 30 2 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 3 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 23 2 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 22 27 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 25 48 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M CHG 2 3 -1 10 1 M END > 70155273 > 1 > 1 44 14 43 11 17 31 25 32 22 16 36 39 35 38 2 33 15 10 24 13 41 34 29 30 40 21 37 42 18 9 4 20 12 27 19 26 8 7 6 23 5 3 28 > 41 1 -0.36 10 0.84 11 -0.62 12 0.37 13 0.37 14 0.37 15 0.37 16 0.41 17 0.2 19 0.31 2 -0.36 20 0.05 21 -0.15 22 0.51 23 -0.15 24 0.08 25 0.47 26 0.08 27 -0.14 28 -0.15 29 -0.15 3 -0.52 30 0.16 31 0.16 32 0.28 33 0.28 4 -0.52 42 0.4 43 0.15 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 6 -0.84 7 -0.87 8 -0.62 9 -0.62 > 9.2 > 15 1 1 acceptor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 3 5 8 16 cation 3 8 9 25 cation 6 11 27 28 29 30 31 rings 6 18 19 21 23 24 26 rings 6 5 6 12 13 14 15 rings 6 8 9 16 18 19 25 rings > 33 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 042E7C0900000001 > 150.5477 > 76.414 > 10554248 39 18129656387890576343 10595046 47 18338513148477226346 10906281 52 17631741457110846651 11227688 84 17622150696339878719 12107183 9 18195242222222965906 12133447 93 18269004236390728732 12403259 118 18341886420223394890 12925494 130 18410289254779772369 13690498 29 17630600340008982287 13785724 45 17981044112149820886 14118638 360 18339639048389116471 14394314 77 18411140277060109552 14400156 260 18333450933894971496 15082195 135 18340470253715379269 15183329 4 18131352977498464441 1577012 14 18409166636655120512 15840311 113 18261960639652096877 17844677 252 18410295851807652495 19427546 20 18341893047980229895 20511986 3 18201993365836227640 20715895 44 18271527494166512856 21033648 144 18335692837201732213 21298829 104 18410574020250427880 21792964 463 18188228575284001716 22122407 14 18338520849458459617 23559900 14 17916036658871020286 249057 3 18339643313592510154 2838139 119 18337104545897424461 397830 11 17968112923150313457 3986486 107 18266761220074840580 4073 2 18114185271514108458 4144715 1 18336836367596403155 4258327 124 18341618105685595889 44555599 121 18410571764896192605 497634 4 18335129934651459903 5104073 3 18186798084464111146 6086070 43 17704067421431452201 6328613 192 18341610391597193745 6898599 12 18271804661660596407 > 620.78 20.57 4.55 1.18 9.77 0.04 0 -15.59 0.75 0.43 -0.63 0.84 -0.13 -3.57 > 1338.246 > 336.1 > 2 5 10 $$$$