16760063 -OEChem-04182400323D 60 62 0 1 0 0 0 0 0999 V2000 -9.1228 -1.4064 0.3026 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4579 -0.6661 -1.9353 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3761 -2.5784 0.3641 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5726 3.4666 -2.2199 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9715 -2.2432 3.3834 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8084 0.0207 3.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6769 4.2597 -0.3408 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1495 -0.4707 -0.0688 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3946 -1.3662 -0.6095 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1111 -1.9617 -1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6189 0.9247 -2.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8796 -1.4381 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0326 1.9245 -1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3025 -1.9870 -1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1603 -3.0340 -2.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -2.5018 1.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2532 -3.0593 -2.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9783 -3.5828 -2.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3555 3.2783 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5873 -1.4419 -0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8850 -1.2866 2.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 -0.2097 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0841 0.3492 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5452 1.2956 0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3644 -0.0066 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1618 1.6368 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4149 2.1121 0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0699 5.5810 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5835 4.0789 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8279 1.7473 1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4876 -0.8172 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3670 -1.1645 3.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9338 0.9153 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7630 -0.3684 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1638 -0.5441 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 1.3028 -3.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 0.7844 -2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 -0.6182 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7621 1.5521 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1173 2.0809 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 -3.4596 -2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7150 -3.4167 2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3979 -2.5095 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1638 -3.4995 -2.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 -4.4175 -3.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4395 -2.1000 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3329 -1.3154 3.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5647 -0.3653 2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 0.4729 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2882 2.2706 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5054 3.1234 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4927 5.7745 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4057 5.6602 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 6.3272 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0378 3.0893 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0199 4.2389 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3809 4.8249 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9725 2.7506 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3646 -1.8257 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9180 1.2816 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 19 2 0 0 0 0 5 32 1 0 0 0 0 6 32 2 0 0 0 0 7 19 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 23 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 2 0 0 0 0 12 38 1 0 0 0 0 13 19 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 16 21 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 32 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 33 2 0 0 0 0 30 58 1 0 0 0 0 31 34 2 0 0 0 0 31 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 M CHG 1 5 -1 M END > 16760063 > 1.2 > 1 62 118 4 108 71 48 32 78 21 86 64 61 63 96 105 19 44 127 34 79 52 40 124 51 60 126 129 119 82 28 16 6 83 84 43 54 117 85 15 24 122 115 125 58 10 95 87 53 75 22 11 30 13 88 101 109 56 50 132 66 45 57 99 106 131 94 92 17 100 104 20 27 121 107 128 55 68 12 18 69 65 81 111 37 49 112 42 114 38 74 110 120 90 73 70 102 3 59 116 67 80 14 36 113 26 47 97 76 39 31 72 91 35 23 33 77 9 93 130 2 89 7 8 46 98 29 103 5 25 123 41 > 44 1 -0.18 10 -0.14 11 0.23 12 -0.15 13 0.06 14 0.03 15 -0.15 16 0.23 17 -0.15 18 -0.15 19 0.57 2 -0.46 20 -0.18 21 -0.11 22 -0.18 23 0.34 25 0.31 26 -0.15 27 -0.15 28 0.3 29 0.3 3 -0.46 30 -0.15 31 -0.15 32 0.91 33 -0.15 34 0.18 38 0.15 4 -0.57 41 0.15 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.9 50 0.15 51 0.15 58 0.15 59 0.15 6 -0.9 60 0.15 7 -0.66 8 -0.62 9 0.6 > 12 > 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 3 5 6 32 anion 6 10 12 14 15 17 18 rings 6 24 25 30 31 33 34 rings 6 8 23 24 25 26 27 rings > 34 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 00FFBCFF00000001 > 87.0177 > 40.684 > 10581848 197 18058142056604919752 10673678 19 18201452414462463143 10677351 27 9511178603468215901 11763715 3 16403046314419058502 13533116 47 16805330954920661515 13560911 23 18188500051439015281 15001296 14 18341341092499586501 15082195 135 18130241384217089247 18681886 176 18272101461412721030 19315092 285 16371569164298350090 21033648 29 17774988099831824298 21344244 78 18187919514079637882 21796203 349 17389063955526726320 21987483 16 17969226806192810203 22149856 69 17774175517968190259 34797466 226 14692567689919583759 4112364 45 18338789122143825264 508180 173 17981362103217330444 5109719 28 18271544064756859291 57307002 182 18334566971148186058 6036956 94 16897931064166821541 9849439 229 18059571459710230856 > 681.7 21.15 5.68 2.93 48.86 7.34 -2.27 3.28 -12.38 -10.46 2.72 -8.06 -1.86 -3.75 > 1398.665 > 396 > 2 5 10 $$$$