44201863 -OEChem-05042407543D 82 85 0 1 0 0 0 0 0999 V2000 9.2881 1.9821 0.7351 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 -0.1263 -0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0438 -0.9423 1.6677 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8014 -0.1571 -1.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 1.3407 1.4017 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0300 -1.3924 3.9933 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8082 -1.6130 -0.3862 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9762 -0.0420 0.5516 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2904 -0.3914 -0.3368 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0567 -2.2351 0.0561 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9120 0.9990 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 -0.2725 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0992 2.1351 -0.7045 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1256 -1.0097 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7936 -3.4941 0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9694 -1.2581 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7962 2.6329 -1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8656 3.2862 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 0.9335 -2.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8089 -0.1532 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1711 1.6039 -2.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 1.0945 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3583 -4.6427 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3133 2.9382 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2967 0.0803 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9602 -0.0397 2.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 -4.8440 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.5067 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6555 1.5108 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0858 -1.4443 2.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7192 2.3366 1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2500 3.2167 -0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3998 -5.9091 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9068 -6.5718 -1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0620 2.0139 1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5928 2.8940 -0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 -6.7729 -1.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3175 2.2673 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3271 2.0831 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9987 2.2926 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6509 3.5963 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6603 3.4121 -1.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3224 4.1686 -0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 -1.0740 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5723 -2.4987 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8104 1.5274 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 1.6000 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 -1.1651 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3936 0.6029 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 1.6770 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -1.6479 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 -3.3232 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7086 -3.7961 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -0.9568 1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9322 -1.7356 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0956 2.9719 -0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0060 3.5130 -1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 4.1800 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4148 3.5893 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 0.2560 -2.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7149 1.4088 -3.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0485 -0.3974 0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3005 -0.4837 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7770 0.5834 2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0557 0.4333 2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7491 -4.1804 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3687 -5.3596 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0414 -1.8941 2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2863 -2.1015 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0021 2.1175 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 3.6828 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4548 -6.0660 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6478 -7.2442 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3787 1.5462 2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3223 3.1100 -1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 -7.6022 -2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5902 1.8341 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8161 1.5063 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1685 4.1847 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4055 3.8576 -2.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1220 -2.3050 4.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5827 5.2030 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 14 2 0 0 0 0 4 20 2 0 0 0 0 5 22 2 0 0 0 0 6 30 1 0 0 0 0 6 81 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 51 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 44 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 45 1 0 0 0 0 11 19 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 20 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 13 50 1 0 0 0 0 15 23 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 21 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 24 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 21 2 0 0 0 0 19 60 1 0 0 0 0 21 61 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 25 29 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 30 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 33 1 0 0 0 0 27 66 1 0 0 0 0 28 34 2 0 0 0 0 28 67 1 0 0 0 0 29 38 2 0 0 0 0 29 39 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 35 1 0 0 0 0 31 70 1 0 0 0 0 32 36 2 0 0 0 0 32 71 1 0 0 0 0 33 37 2 0 0 0 0 33 72 1 0 0 0 0 34 37 1 0 0 0 0 34 73 1 0 0 0 0 35 40 2 0 0 0 0 35 74 1 0 0 0 0 36 40 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 38 41 1 0 0 0 0 38 77 1 0 0 0 0 39 42 2 0 0 0 0 39 78 1 0 0 0 0 41 43 2 0 0 0 0 41 79 1 0 0 0 0 42 43 1 0 0 0 0 42 80 1 0 0 0 0 43 82 1 0 0 0 0 M END > 44201863 > 1.4 > 1 34 3 121 68 101 126 38 41 117 97 102 21 125 77 60 43 58 40 112 18 123 137 87 70 48 69 104 93 51 5 4 86 66 96 88 23 73 52 37 94 24 72 26 49 20 75 45 50 83 119 114 136 57 92 133 46 132 138 9 63 82 29 91 47 130 122 10 65 31 76 36 54 81 79 17 109 22 62 42 134 120 106 105 99 35 56 89 7 71 107 53 6 116 15 131 78 8 44 108 110 90 59 33 28 11 98 25 100 16 118 39 84 19 113 95 115 128 27 124 111 127 12 74 129 139 14 135 2 85 67 32 55 30 61 64 103 80 13 > 61 1 -0.19 10 0.3 11 0.14 12 0.06 13 0.06 14 0.57 15 0.14 16 0.28 17 0.14 18 0.14 19 -0.29 2 -0.43 20 0.57 21 -0.29 22 0.66 23 -0.14 24 -0.14 25 0.44 26 0.3 27 -0.15 28 -0.15 29 -0.14 3 -0.57 30 0.28 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.19 41 -0.15 42 -0.15 43 -0.15 5 -0.57 51 0.37 6 -0.68 60 0.15 61 0.15 66 0.15 67 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.66 80 0.15 81 0.4 82 0.15 9 0.06 > 12.6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 6 23 27 28 33 34 37 rings 6 24 31 32 35 36 40 rings 6 29 38 39 41 42 43 rings > 43 > 3 > 0 > 1 > 0 > 0 > 1 > 6 > 02A2778700000001 > 99.4646 > 45.673 > 11297750 10 17536868880352713934 13008946 267 18340487738311645573 13248334 5 18196371412053963358 13835254 42 17114939453989926526 14150023 24 18413101775753952446 14294032 229 18264771145970188354 14400156 350 18265884779292301502 15420108 30 18336535131881150386 15439362 3 18411138008947371695 17899979 129 18410854317825350540 21987440 362 18408608084395198886 22223350 30 17837770398192331496 4046055 4 17117766843203032271 4144715 1 18043544824522953657 6695519 79 18125190275255113491 9896288 288 18194399116058991751 > 838.34 21.67 9.26 2.09 6.58 21.12 1.14 -38.82 4.59 -7.12 -4.74 2.55 0.37 3.68 > 1766.303 > 468 > 2 5 10 $$$$