69706549 -OEChem-04192401283D 50 52 0 0 0 0 0 0 0999 V2000 1.1625 0.0344 0.8798 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2329 -2.0298 0.3003 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3066 1.9493 0.7990 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7803 0.5427 -0.7445 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3354 0.1033 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0164 -0.2322 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1666 -1.1426 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9603 0.8077 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8987 -2.5108 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 0.5924 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8333 -1.4500 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7847 1.6145 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5690 1.4605 -0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3996 -0.6915 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1039 2.8038 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 0.5915 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 2.9202 0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 -0.1564 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0911 0.5412 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8791 -1.5427 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2169 -0.1478 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 -2.2317 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1686 2.0264 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -2.3181 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1736 -1.5342 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9070 0.7618 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1578 0.6568 -1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1800 -0.8342 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7432 -1.6723 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5897 -3.3100 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9631 -2.9510 1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8950 -1.7105 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8327 -2.8269 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5127 1.0909 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0387 2.4507 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9826 -1.4119 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 -1.1347 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6874 -0.5748 -1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 3.6232 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6652 3.8273 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9886 1.3245 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 0.3796 0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9859 -3.3115 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1109 2.4250 0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3606 2.5136 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1054 2.3092 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 -3.3554 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 -1.9173 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9691 -2.3440 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0499 -2.0706 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 2 33 1 0 0 0 0 3 8 2 0 0 0 0 3 17 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 42 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 69706549 > 0.8 > 1 23 20 24 26 27 17 11 16 18 22 9 31 33 29 12 35 21 19 8 5 2 34 30 25 14 3 28 10 32 6 4 13 15 7 > 33 1 -0.57 10 -0.14 11 -0.29 12 -0.14 13 0.2 14 0.14 15 -0.15 16 0.57 17 0.16 18 0.12 19 -0.14 2 -0.9 20 -0.14 21 -0.15 22 -0.15 23 0.14 24 0.14 25 -0.15 3 -0.62 32 0.15 33 0.36 39 0.15 4 -0.55 40 0.15 41 0.37 42 0.15 43 0.15 5 0.14 50 0.15 6 -0.17 7 0.27 8 0.34 9 0.41 > 5.8 > 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 acceptor 1 4 donor 6 18 19 20 21 22 25 rings 6 2 5 6 7 9 11 rings 6 3 8 10 12 15 17 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0427A33500000001 > 82.1102 > 40.596 > 10595046 47 18410014325818608120 10835480 77 18334566962801481693 11578080 2 15409515190651047059 12107183 9 17548138831698436816 12236239 1 18334294266510719653 12516196 113 18341894125631639357 12596602 18 18334855022009873448 12760667 363 18411136940154389159 13167823 11 18339641140702366536 13402501 40 18408041827058580642 13533116 47 18410292545057140556 13685833 64 18335142029247534499 14211702 104 18411143506442291542 14251732 16 18411980278320534896 1454969 45 18188216498352261140 14840074 17 17846498166605282207 14849402 71 18412259567966812736 15183329 4 11241964867532711246 15188451 53 18334287656988203890 15352361 1 18409451397091895499 15510800 12 17678183900503227691 15927050 60 17478048723561459036 17349148 13 17313110713916900232 17492 89 18268994177128421334 17844677 252 18340774762807848896 17857418 61 18408886217623030254 1813 80 17675930884785892900 18222031 100 17240484693858196676 19377110 9 18272642476999855024 20028762 73 18408882906905696714 20281389 69 10592049054828896335 21033648 29 15410633449753086753 21065198 48 18411704257889402340 21197605 99 18338801225356903518 21267235 1 18341334418842867390 21623969 137 18343021094832962454 21756936 100 11599996652704949749 23559900 14 18264200474003614273 3004659 81 17967247619777525766 329604 57 18411702093025009448 339767 52 18335416880967910807 3633792 109 18260537897744758901 4214541 1 18339361838768539816 463206 1 18266181815221070203 497634 4 18261673688212483749 5104073 3 18271805675446763520 559249 180 18407758119663415111 57724786 102 13613941358269235882 5924683 9 18339364067640236809 59682541 35 18342446076812217242 6431902 208 18410292523487442975 7495541 125 17917705808259102896 7970288 3 18339360889681455415 > 493.68 16.5 3.04 0.93 3.66 0.49 -0.04 -9.47 1.49 -1.15 0.58 -0.36 0.02 -0.42 > 1055.492 > 272.1 > 2 5 10 $$$$