51685138 -OEChem-04242410353D 72 76 0 1 0 0 0 0 0999 V2000 -3.2416 -3.1169 2.3842 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9549 -4.6048 0.1475 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5014 1.8256 0.5236 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1368 0.1397 -1.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 2.1837 -0.6579 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 0.3391 -0.9392 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4826 2.9543 -1.5937 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0263 1.5527 -2.5347 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9375 2.5642 -2.7395 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2775 2.3295 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7245 2.8011 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3768 3.3372 1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6046 4.1349 1.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2960 4.0137 2.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 0.3166 -0.4661 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0259 1.3332 -1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 -0.7683 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8162 1.4327 -1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 -0.9536 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2185 1.2485 -1.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 -1.0033 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3551 0.1614 -1.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2564 -1.4667 0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2964 -1.7495 -1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3358 -0.3444 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9339 -2.6762 1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9738 -2.9591 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2926 -3.4224 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 0.5124 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7164 -1.6862 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7703 0.0275 1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6241 -2.1711 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1511 -1.3143 1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8390 -2.2942 3.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2850 -5.3060 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0887 2.6290 1.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1659 1.3269 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3458 2.8831 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2183 2.0790 1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5297 2.8455 2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9706 4.0820 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5450 4.9541 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4554 4.3248 2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4256 3.3784 3.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9116 4.9841 2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 0.7440 0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 -1.7674 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0216 -0.3927 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8941 1.9461 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 2.1082 -1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2644 -1.4720 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8948 -1.6083 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 0.8737 -2.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7019 2.2322 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7461 1.1194 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3361 -0.4928 -2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9506 -0.8497 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 -1.4059 -2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2195 -3.4854 -2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3140 -2.3658 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2206 0.6324 2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9204 -3.2157 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8578 -1.6932 2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 -2.2044 3.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3384 -1.3195 3.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1646 -2.7961 4.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9782 -4.7329 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3877 -5.6148 -1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8072 -6.2217 -0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6898 3.6420 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1754 2.7006 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7970 2.2885 2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 34 1 0 0 0 0 2 28 1 0 0 0 0 2 35 1 0 0 0 0 3 29 1 0 0 0 0 3 36 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 46 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 26 1 0 0 0 0 23 57 1 0 0 0 0 24 27 2 0 0 0 0 24 58 1 0 0 0 0 25 29 1 0 0 0 0 25 30 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > 51685138 > 1.2 > 1 47 15 83 64 26 81 80 27 39 29 16 53 73 52 79 58 75 60 82 48 57 78 28 55 70 76 77 19 59 62 13 34 32 33 40 23 50 37 38 67 45 17 74 35 14 30 41 36 84 54 24 43 66 31 22 49 68 61 69 51 11 25 42 72 85 44 65 10 71 46 21 56 63 18 8 12 6 20 4 9 5 7 3 2 > 38 1 -0.36 10 0.26 15 0.59 16 0.01 17 0.27 18 0.27 19 0.27 2 -0.36 20 0.27 21 -0.14 22 0.41 23 -0.15 24 -0.15 25 -0.14 26 0.08 27 -0.15 28 0.08 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.28 35 0.28 36 0.28 4 -0.81 5 0.31 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.42 8 -0.34 > 11.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 3 5 8 16 cation 5 10 11 12 13 14 rings 5 5 7 8 9 16 rings 6 21 23 24 26 27 28 rings 6 25 29 30 31 32 33 rings 6 4 6 17 18 19 20 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0314A71200000001 > 115.6056 > 55.831 > 10074138 170 18336275569653166761 11007060 377 18189043218936503933 11331351 85 18196655322988981843 11399510 152 18129648821086589882 11411753 29 17845953908924487444 12608794 3 18266466412228003444 13540713 5 18115325482578853884 13560911 23 18341877590519415800 14068700 675 18189607431178157583 16114785 44 18130795512787511243 19301679 30 18264789798871776019 21756936 100 17915737587713607229 22122407 14 17632285775507434648 255183 313 18262810562367136389 3383291 50 18342182129222631003 3504750 166 18409444799859300230 4073 2 18341894061814025262 4144715 1 18273218582506558776 44880168 125 17605548856823215758 5080951 261 18261385637809290327 5104073 3 18408317788288371640 563151 248 17822869575466132576 6058803 2 18117580589301326084 6371380 46 17624716565372618990 6691757 9 18339074870233031452 6698420 124 18055919801010939152 7288768 16 18198350546269223325 9981440 41 17631730452613532157 > 693.37 16.09 6.24 2.6 35.7 2.49 -0.77 0.1 -6.84 -14.15 -2.22 -2.47 -0.74 -0.43 > 1477.446 > 386.8 > 2 5 10 $$$$