17790949 -OEChem-04162409233D 46 48 0 1 0 0 0 0 0999 V2000 -2.0936 0.3735 0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 0.3579 -0.1721 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9417 -0.8929 1.9738 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8889 -0.2971 1.5868 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4766 3.0834 0.0785 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 2.9324 0.5248 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 -1.6588 -0.0823 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3508 -0.9578 -0.6831 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5020 -2.8583 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2735 -1.9857 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4001 -3.8556 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6327 -3.1789 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9027 -2.1399 -1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 0.1549 -1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 -0.7030 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 -0.2723 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2056 2.4726 -0.1777 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2116 1.6866 -0.0185 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8521 1.3623 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0966 1.0501 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3481 2.3444 -1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0142 2.9821 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 -2.5308 1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 -3.3927 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7809 -2.3605 -2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2065 -1.5236 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -4.6397 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1574 -4.3578 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 -3.9070 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2869 -2.8483 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 -1.3231 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 -2.7165 -0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4219 -2.7883 -1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7554 -0.1442 -2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3025 1.0923 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8842 0.4205 -2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 3.1079 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9472 0.9859 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7545 0.8951 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2508 1.7606 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 1.8029 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5112 0.3363 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8672 1.3974 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3020 2.9085 -2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0221 3.4127 -0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6302 3.1760 -1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 17 1 0 0 0 0 5 21 1 0 0 0 0 6 18 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 17790949 > 1 > 1 72 114 54 16 9 29 97 33 115 7 113 19 93 10 74 81 94 127 47 39 102 51 23 90 89 76 109 34 126 66 91 108 78 106 119 98 43 31 105 75 42 22 95 14 80 110 128 49 125 61 121 35 50 48 15 118 122 101 71 11 73 38 46 111 58 45 85 82 67 103 123 112 96 77 70 62 59 26 84 87 69 6 44 92 37 18 100 124 40 104 5 28 3 117 63 32 99 120 129 55 24 116 60 8 17 36 107 2 56 64 57 52 53 20 65 88 83 68 30 13 4 86 41 79 25 27 12 21 > 22 1 -0.43 15 0.66 16 0.66 17 -0.05 18 -0.05 19 0.38 2 -0.43 20 0.38 21 -0.05 22 -0.05 3 -0.57 37 0.1 38 0.1 4 -0.57 43 0.1 44 0.1 45 0.1 46 0.1 5 -0.3 6 -0.3 7 0.06 8 0.06 > 10.4 > 5 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 7 8 9 10 11 12 rings > 22 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 010F77E500000001 > 56.4873 > 25.376 > 10948715 1 18410008823358639131 12107183 9 18263065683772912944 12173636 292 18196086866586092348 12293681 4 15958911184257099805 12788726 201 18051110777600682383 13134695 92 17543913404170673975 13590594 115 17187575935993612145 14142880 1 18042673078071702925 15163728 17 18410583889504759404 16945 1 18121227742490506286 16988056 13 17687739441921064900 17834072 32 18410575093380380600 18785283 64 18263926527497561346 2255824 54 17983008943305866231 22892500 29 17976824186036132711 23402539 116 17697320976934515223 23559900 14 18194402186617008715 238 59 18054794988031203657 266924 87 18269546303263441471 283562 15 18195518410353241871 474 4 18266733598027069013 6327066 14 18335977635972258164 90316 7 17617110538646610082 9981440 41 18409724088575474457 > 417.53 7.2 4.82 1.38 1.07 0.78 -0.03 -12.02 0.29 0.7 0.53 -0.35 0.27 0.62 > 861.509 > 237 > 2 5 10 $$$$