70541828 -OEChem-04242422183D 63 64 0 1 0 0 0 0 0999 V2000 -1.0035 1.5158 -1.3824 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6321 -3.8566 1.3461 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -1.0578 1.5819 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4451 -0.1013 -2.7057 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6283 -0.0987 -1.0019 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 2.7305 0.5331 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5821 1.4105 -0.8534 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.7672 -2.1648 0.1843 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2760 3.6131 2.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 3.4992 1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 3.5574 1.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 2.5056 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3951 2.2072 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 2.5287 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5945 0.2689 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7803 -1.0309 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9586 1.7903 -1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0590 -2.5576 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6263 -2.9040 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3378 -2.4406 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3444 -2.0389 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9580 -1.5317 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 -1.0498 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0553 -1.5325 1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2882 -1.0515 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3262 -0.5687 -1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4235 -0.5695 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1704 -2.2261 1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2749 -0.1359 -3.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8872 1.2899 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 2.7513 3.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3241 4.5246 3.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5864 4.4710 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3550 3.1689 1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 4.5460 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 3.1238 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 1.4769 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 2.6361 -0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0248 3.4476 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1779 2.7186 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6448 0.1967 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3636 0.3896 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9925 -1.1304 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7275 -1.0461 -1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5292 2.1074 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9556 2.6180 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4968 0.9709 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4689 -1.7140 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 -3.4154 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7395 -2.8213 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 -2.4599 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 -2.0688 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -1.0367 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9604 -1.9058 2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 -2.0752 2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6107 -2.3932 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5873 -3.1009 1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5614 0.2477 -4.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4965 0.5303 -3.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9165 -1.1592 -3.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8829 1.5113 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8688 1.5397 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1541 1.8979 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 19 2 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 27 1 0 0 0 0 5 30 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 3 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > 70541828 > 1.2 > 10 67 130 99 86 79 110 134 120 32 88 11 13 39 17 101 75 70 26 66 102 92 40 34 104 94 49 135 98 31 95 133 29 93 106 5 8 9 12 109 108 77 35 56 103 64 54 58 100 81 71 4 96 18 69 128 14 44 114 85 15 83 30 42 123 50 115 1 16 111 76 129 84 116 36 3 90 24 45 23 52 37 19 125 60 68 65 59 51 126 82 7 41 38 25 74 48 131 21 122 27 117 2 57 80 43 72 112 127 73 63 107 46 89 28 62 97 6 22 121 61 124 105 91 119 33 118 55 87 47 132 53 113 78 20 > 32 1 -0.57 11 0.3 12 0.3 13 0.57 14 0.33 15 0.27 16 0.3 17 0.27 18 0.3 19 0.62 2 -0.57 20 -0.14 21 -0.18 22 0.03 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.08 28 0.28 29 0.28 3 -0.36 30 0.28 4 -0.36 5 -0.36 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.66 7 -0.81 8 -0.66 > 13 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 5 6 9 10 11 12 rings 6 22 23 24 25 26 27 rings > 30 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 043462040000000A > 108.9039 > 40.608 > 10675989 125 17257359748902859477 1100329 8 18339353081303778441 11578080 2 17606648517893782364 12104220 1 18049140196051984146 12788726 201 18129381492914837857 13009979 54 17967537856667375046 13402501 40 18196376050697069065 14117953 113 17753883914026834901 144659 178 18051130294575731802 14787075 74 18341604884974769597 15420108 30 17038655874078611946 17818456 19 18192702354905846506 20600515 1 18268148669260057989 20642791 105 18114173095840739567 20715895 44 17536301549907288149 20764821 26 18410852179053034849 20905425 154 18123756619091557213 23557571 272 18341908367564299958 23559900 14 18340494340198483030 238918 7 17549806124733058105 3493558 16 18050277073289080738 392239 28 18270103614034936544 469060 322 17026604465912036553 5171179 24 18056181695558541449 > 573.1 9.43 5.01 2.3 0.82 2.53 -1.31 -4.48 -0.19 -3.45 3.7 1.75 0.62 0.77 > 1172.453 > 334.9 > 2 5 10 $$$$