60157300 -OEChem-04262401223D 82 87 0 1 0 0 0 0 0999 V2000 3.8857 -2.2871 -0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -0.4182 -1.8247 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 2.0243 -0.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6264 -0.3154 -2.9031 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 0.3249 1.7161 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8436 -0.7870 -1.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 2.9172 0.6761 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3657 1.0304 0.4511 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3118 0.1491 0.2811 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0143 -0.6630 0.0425 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7764 -1.1718 -0.6393 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6128 -1.1156 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1460 -1.5064 1.0490 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4884 -2.5191 -0.3355 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2561 -1.3715 -0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1617 -0.1157 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5858 -0.3783 0.0028 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0789 -0.3807 2.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5538 -2.3154 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2655 -0.2884 1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5993 -0.4986 2.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9051 -1.7373 1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0274 1.0172 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -0.5863 -1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 -0.3597 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3726 -3.5611 -1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3177 -0.2551 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9331 2.2870 0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6358 0.3806 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5612 1.1867 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 0.0702 0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3735 -0.5930 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2823 0.5559 1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8859 -0.0754 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4427 -0.4329 1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0455 -1.0651 -0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0588 2.7695 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3106 0.1304 -2.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1412 3.1091 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4855 3.4897 -1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1287 3.3558 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8111 -0.4946 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9554 -2.1384 1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0722 -2.9637 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0242 -2.3703 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 -1.3738 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5577 -0.7348 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6982 -0.8661 3.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7712 0.6691 2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5952 -2.7846 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2463 -3.0805 1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5238 0.4316 1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0213 -0.5778 3.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0383 0.3884 1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4786 -1.4476 0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5028 -2.4697 1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1295 0.3133 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3282 -1.3697 -0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 -3.2243 -2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3325 -3.8102 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8865 -4.4821 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3356 -0.9709 1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2485 2.1626 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 3.0671 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8712 0.6230 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4957 0.0972 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6972 1.4437 2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0631 1.9482 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6473 1.5499 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8058 0.6466 2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1458 -0.4373 -1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2406 0.8985 -1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1914 -0.0685 2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0902 -1.4052 1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6794 -2.0597 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5251 -1.1532 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 0.4683 -2.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7564 0.9837 -3.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -0.6478 -3.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 3.0840 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9303 3.8183 -2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1441 3.5215 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 24 1 0 0 0 0 2 38 1 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 31 2 0 0 0 0 6 32 2 0 0 0 0 7 37 1 0 0 0 0 7 41 1 0 0 0 0 8 16 1 0 0 0 0 8 23 1 0 0 0 0 8 28 1 0 0 0 0 9 31 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 32 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 42 1 0 0 0 0 13 20 1 0 0 0 0 13 43 1 0 0 0 0 14 26 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 20 2 0 0 0 0 17 23 1 0 0 0 0 17 25 1 0 0 0 0 17 47 1 0 0 0 0 18 21 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 25 31 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 32 1 0 0 0 0 27 62 1 0 0 0 0 28 37 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 33 35 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 36 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 37 39 2 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 39 40 1 0 0 0 0 39 80 1 0 0 0 0 40 41 2 0 0 0 0 40 81 1 0 0 0 0 41 82 1 0 0 0 0 M END > 60157300 > 1.2 > 1 107 102 128 147 156 83 154 146 94 44 65 105 100 155 21 18 125 138 16 135 109 133 64 79 47 84 25 149 150 29 104 37 151 31 158 130 86 76 38 56 53 63 91 120 71 4 145 143 22 118 124 115 144 141 62 48 82 49 95 90 20 51 28 8 98 26 72 126 73 131 74 142 80 88 140 45 67 119 14 33 137 66 42 27 116 108 103 129 152 9 153 87 10 113 32 157 96 77 19 54 57 121 61 69 15 81 112 127 85 139 114 68 6 46 93 39 40 110 70 106 43 17 92 134 5 78 12 35 89 24 136 50 34 36 148 111 132 58 13 59 41 97 3 30 55 23 11 52 60 123 101 2 117 99 75 122 7 > 43 1 -0.56 10 -0.66 11 0.2 13 0.42 14 0.28 16 -0.03 17 0.06 2 -0.43 20 -0.29 23 0.57 24 0.66 25 0.06 27 -0.1 28 0.48 29 -0.2 3 -0.57 30 -0.2 31 0.57 32 0.63 33 0.3 34 0.3 35 0.3 36 0.3 37 -0.04 38 0.28 39 -0.15 4 -0.57 40 -0.15 41 -0.01 5 -0.57 52 0.15 6 -0.57 62 0.1 65 0.1 66 0.1 67 0.1 68 0.1 7 -0.28 8 -0.47 80 0.15 81 0.15 82 0.15 9 -0.66 > 14 > 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 12 18 19 21 22 rings 5 7 37 39 40 41 rings 6 1 11 13 14 16 20 rings 6 8 11 15 16 17 23 rings 6 9 10 33 34 35 36 rings > 41 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 0395ED7400000001 > 102.1825 > 55.855 > 10162869 55 18201145625428862951 11181472 205 18272384036365828481 12522641 24 17967533489139049600 13811026 1 18041271102737331709 14040221 8 17530967930258457917 14512766 119 13181922259550320275 15183329 4 17346609573910096369 15554971 5 18342739638085341529 1577012 14 17988364858567558965 21781055 127 15141234370627568245 21792934 111 18335415756198383721 23559900 14 16370732543117884616 3178227 256 18408880728818856714 4073 2 18337115678890642131 4112364 45 18059284479097721808 4149490 64 18334860567382670603 513532 50 13695873653720361700 57527452 28 16515682183764447266 9962374 69 18335972151345974107 > 787.73 27.39 3.22 2.11 77.22 2.16 0.83 -4.08 -11.03 -8.12 0.87 -2.86 -0.26 -2.35 > 1688.202 > 433.4 > 2 5 10 $$$$