51336174 -OEChem-04252408003D 52 55 0 1 0 0 0 0 0999 V2000 -0.0065 1.9665 0.3643 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4159 -3.1001 -1.0278 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1626 -0.0815 0.1215 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 -1.8071 0.8683 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0684 -1.3482 -0.1491 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 -1.3172 -1.4366 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -0.1773 -1.6326 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0132 0.5559 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0383 1.4401 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4846 -0.8815 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 1.3165 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0451 -0.9279 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7819 -0.1767 0.5954 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4117 0.6062 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3711 -1.6520 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 0.6297 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 0.4419 -1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8373 -2.5255 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3633 1.4081 -2.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7479 2.2976 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2973 -2.5268 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 -0.2292 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1274 0.5082 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 0.1940 1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6836 1.7507 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8718 1.4351 2.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5450 2.2006 1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0764 0.9371 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0483 1.1593 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3588 2.4875 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1242 -1.4920 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5272 -1.3304 -0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5719 1.7378 1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9932 1.9491 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7687 -1.9853 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0210 -0.6261 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7238 0.2411 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1093 -0.0073 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7941 1.6323 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4118 0.2363 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6978 -2.2280 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 -2.1124 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 -1.3938 1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 -0.3495 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7303 1.4476 -3.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 3.1249 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 -2.5241 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 -3.4153 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 -0.3966 2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2069 2.3519 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7796 1.8118 3.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9676 3.1612 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 18 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 2 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 16 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 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 51336174 > 1.4 > 1 33 30 14 17 61 63 34 32 43 12 76 54 48 50 71 20 62 53 52 4 24 38 56 35 7 18 70 40 57 60 42 55 36 29 27 25 66 47 2 23 15 9 51 74 19 73 28 64 72 65 5 49 59 67 11 68 16 45 69 75 8 26 10 37 39 58 77 44 41 31 6 3 21 46 22 13 > 31 1 -0.08 11 0.27 12 0.27 13 0.45 15 0.3 16 -0.14 17 -0.15 18 0.57 19 -0.15 2 -0.57 20 -0.11 21 0.32 22 -0.15 23 0.23 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.81 4 -0.73 43 0.37 44 0.15 45 0.15 46 0.15 49 0.15 5 0.31 50 0.15 51 0.15 52 0.15 6 -0.42 7 -0.23 > 8.2 > 7 1 2 acceptor 1 3 cation 1 4 donor 5 1 16 17 19 20 rings 5 5 6 7 22 23 rings 6 22 23 24 25 26 27 rings 6 3 8 9 10 11 12 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 030F53EE00000001 > 39.2748 > 35.627 > 10165383 225 18412546531394073932 10498660 4 18411144657888789026 11112241 14 17702089477238286832 12011746 2 18339374010673799254 12107698 1 17131839725082431696 12422481 6 17822561725332808781 12596602 18 17560802156466092451 12633257 1 16805602620102040042 13533116 47 18059860532373383337 13583140 156 17488175079492148665 14170010 4 18261114054833319717 14528608 73 18272651238453648419 15183329 4 17530967982378411357 15664445 248 17822021917001087700 1601671 61 18259989279263533139 17349148 13 18187089455641076413 1813 80 16805323284235548381 1979834 28 18408040697476231395 21033648 29 18271523207873535160 21285901 2 17749391404216096965 21304253 335 18335990791994142487 23559900 14 18336837407120199180 34797466 226 17846501418122170055 350125 39 18262798459239161930 3680242 22 17530964653187692563 4093350 32 17561089073134841989 4340502 62 18343297089462713880 445580 13 18343866597962908889 460360 51 17024293138110227941 57527306 92 16950861271086941966 59755656 215 18260547810524002885 6442390 28 18340768230051964714 70251023 43 17701549406886893742 8509985 295 16660365883110999359 > 528.72 13.17 2.79 1.61 18.13 1.28 -0.13 -4.4 2.46 -1.83 -0.23 -1.86 -0.42 1.29 > 1111.771 > 299.6 > 2 5 10 $$$$