60599641 -OEChem-04242419093D 58 61 0 1 0 0 0 0 0999 V2000 1.0940 -2.2329 2.3147 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5403 -2.6204 -0.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9962 1.4308 -1.9532 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9844 1.5188 -0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4689 0.9721 -0.9888 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.4079 -1.7808 -1.9034 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 -2.1391 -0.2363 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0941 1.3384 -0.6342 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1115 1.6363 0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3039 1.3848 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5752 1.8061 1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8932 0.5932 -2.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6379 2.5607 -1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4127 -0.8361 -2.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6895 1.4146 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1936 2.2545 2.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 1.8728 1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5870 2.2902 2.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5571 -2.6064 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3517 -3.5056 -0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3113 -2.9171 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2569 -3.0821 1.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -1.7247 0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6440 -0.8866 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -0.1214 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 -0.8425 1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8872 0.6881 -0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8852 0.7323 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 -0.0331 1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9324 1.3287 -2.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9576 1.5063 1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 0.5073 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5335 2.5258 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7392 0.7732 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 1.2806 -2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0493 0.6530 -3.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3286 3.4027 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5762 2.3373 -2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3538 2.8875 -1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3019 -0.9378 -1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7049 -1.1124 -3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2859 1.0989 -0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6152 2.5666 3.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4158 1.9046 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1023 2.6392 3.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5701 -1.8554 -2.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8947 -3.7408 -1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7101 -4.4590 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9231 -3.6406 2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 -0.1873 -1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6203 -1.4329 2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5005 -0.0527 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1834 1.9863 -3.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 1.6914 -2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8491 0.3149 -3.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5479 1.8932 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4095 0.5156 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7605 2.1876 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 19 2 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 4 28 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 6 46 1 0 0 0 0 7 21 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 18 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 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 29 2 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 60599641 > 1.4 > 2 106 131 19 44 136 14 103 5 10 94 30 72 154 76 17 28 120 21 124 133 67 74 121 142 51 66 47 62 143 147 54 89 128 130 164 1 7 161 75 87 63 141 102 160 50 27 53 42 140 139 123 37 84 101 22 85 45 155 32 39 156 33 52 23 109 118 29 97 79 149 88 110 92 59 122 144 116 16 13 41 83 158 86 112 162 25 100 117 35 3 71 24 56 60 129 151 40 125 107 105 61 57 48 95 138 99 134 68 26 126 8 153 113 80 12 15 137 91 148 20 70 11 31 78 108 96 46 98 119 6 146 36 111 81 64 159 157 43 90 93 34 132 127 163 65 77 38 115 114 135 4 49 145 152 73 58 104 82 150 55 69 9 18 > 39 1 -0.08 10 0.1 11 -0.14 12 0.37 14 0.3 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.57 2 -0.57 20 0.24 21 0.05 22 -0.11 23 0.33 24 0.05 25 -0.15 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.36 30 0.28 31 0.28 4 -0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 6 -0.73 7 -0.57 8 0.37 9 0.14 > 9.6 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 5 1 7 21 22 23 rings 5 5 8 9 10 11 rings 6 10 11 15 16 17 18 rings 6 24 25 26 27 28 29 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 039CAD5900000002 > 97.2556 > 50.841 > 11049842 53 17630027274817299742 11578080 2 16844752883377064030 12156800 1 16888424458967608847 12788726 201 18051994789486786607 13583140 156 15502364643468746536 14068700 675 18124305263047109487 14468879 13 17060345097629051429 14765038 42 18411422804176603104 14840074 17 18259991435479956581 15119646 57 17560529485539524977 15297060 5 18273498961686555626 15968369 153 17983588678012508267 16067690 210 17632291255131401888 19319366 153 18337952268945715419 27425 322 17273159919624000096 354706 132 18201720652714900056 46194498 28 15121786337018313707 469060 322 17312822710368710911 50150288 127 17475850679236859329 513202 73 11915100322181402407 5937810 71 17678754547697407004 59755656 520 18411986828071730210 6034566 193 18268139877999982053 6287921 2 17909559354736267715 6523845 18 17968956171080609878 7288768 16 18335145267362992155 > 609.26 11.96 3.98 2.61 12.02 3.19 0.55 -9.6 -3.01 -2.5 -0.63 -1.14 -0.67 -3.23 > 1298.196 > 343 > 2 5 10 $$$$