68501649 -OEChem-05052411063D 76 80 0 1 0 0 0 0 0999 V2000 0.3010 6.7819 0.6216 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9083 4.2495 -0.6091 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 -0.5729 0.4835 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0189 -4.0526 1.1126 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8921 -1.5571 1.9662 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 -0.4317 2.0377 N 0 0 1 0 0 0 0 0 0 0 0 0 4.2097 -0.8427 -1.5211 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1729 -0.9922 -2.6227 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5272 -2.0088 -1.3987 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2622 0.3862 -1.4212 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7247 1.7675 -0.2007 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4163 -0.5494 0.6150 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0353 -0.9586 -2.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2396 -1.8315 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2004 -2.1825 -1.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1999 0.3273 -2.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3116 -2.3864 1.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1157 -1.1575 2.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1277 -0.6543 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9085 -2.2520 -2.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9017 0.1922 -3.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9534 0.9493 2.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4948 -0.9345 -2.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 -0.8639 -1.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5910 1.0193 3.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5876 -1.8917 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3275 0.4675 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0394 -0.6365 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 -3.0203 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1493 -0.5260 0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3796 -2.9187 0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8175 -1.6704 1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0081 2.9586 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6273 4.1905 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6746 2.9094 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5535 -4.6676 2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9131 5.3728 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 4.0917 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1735 -1.4271 1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5797 5.3235 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9906 0.3165 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3512 -1.1045 -3.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8238 -2.5970 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2563 -1.5945 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9342 -2.1647 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 -3.0979 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7850 1.1675 -2.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9361 0.5937 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4983 -3.1045 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2603 -2.8934 2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 -1.4463 3.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0515 -0.5877 2.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 -3.1267 -2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -2.4039 -3.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1458 0.0570 -4.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 1.1174 -3.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8787 1.5141 2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1618 1.4519 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6951 -1.9858 -2.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3296 -0.4992 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4232 -0.3801 -3.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7055 0.4145 4.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4114 0.6905 4.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 2.0545 4.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9467 -4.0062 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5059 0.4372 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7288 1.9120 -0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1729 1.9631 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1652 -5.5537 2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6552 -3.9834 3.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5099 -4.9793 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 6.3251 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0774 4.0380 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2156 -0.5191 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3966 -2.3044 0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9258 -1.3534 2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 34 1 0 0 0 0 3 19 2 0 0 0 0 4 31 1 0 0 0 0 4 36 1 0 0 0 0 5 32 1 0 0 0 0 5 39 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 22 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 7 23 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 24 1 0 0 0 0 9 24 2 0 0 0 0 9 26 1 0 0 0 0 10 24 1 0 0 0 0 10 27 2 0 0 0 0 11 27 1 0 0 0 0 11 33 1 0 0 0 0 11 67 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 20 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 21 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 25 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 28 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 30 32 1 0 0 0 0 30 66 1 0 0 0 0 31 32 2 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 37 1 0 0 0 0 35 38 2 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 40 2 0 0 0 0 37 72 1 0 0 0 0 38 40 1 0 0 0 0 38 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 M END > 68501649 > 1.2 > 3 22 83 133 30 41 131 141 25 111 110 116 89 114 11 10 47 98 85 13 43 52 63 51 42 35 132 14 23 123 75 100 134 102 125 120 17 95 28 113 77 20 91 62 57 140 103 8 19 88 138 97 136 129 90 112 54 29 108 27 137 55 15 4 109 70 94 86 87 34 82 84 122 37 139 80 66 74 92 6 45 60 24 124 64 117 32 130 40 128 5 58 59 49 72 121 48 7 93 69 9 31 118 65 78 36 56 106 67 115 126 135 127 96 73 26 33 39 101 107 105 68 79 46 1 142 104 16 12 76 119 2 71 38 21 81 61 53 99 44 50 18 > 40 1 -0.18 10 -0.62 11 -0.6 12 0.33 13 0.3 18 0.27 19 0.57 2 -0.19 20 0.37 21 0.37 22 0.27 23 0.3 24 0.72 26 0.31 27 0.41 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.08 33 0.1 34 0.19 35 -0.15 36 0.28 37 -0.15 38 -0.15 39 0.28 4 -0.36 40 0.18 5 -0.36 6 -0.81 65 0.15 66 0.15 67 0.4 68 0.15 7 -0.66 72 0.15 73 0.15 8 -0.84 9 -0.62 > 11.2 > 11 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 4 8 9 10 24 cation 5 6 12 14 17 18 rings 6 26 28 29 30 31 32 rings 6 33 34 35 37 38 40 rings 6 8 13 15 16 20 21 rings 6 9 10 24 26 27 28 rings > 40 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 0415409100000003 > 149.1146 > 55.859 > 10049733 135 18266741470411616072 10074138 170 18264482880339303829 10319926 262 18267028258717182158 10653451 467 18201152149368634921 11059845 2 17830728752297441954 11456790 92 18116460153705570763 12128747 34 17912080552263588606 12422481 6 17846214500952462266 12655387 17 18333729114199047969 12788726 201 18118153379108620535 131258 38 17680422548821103474 14068700 675 17894912957446987634 14705955 166 18410571743780384082 14950920 106 18189313729241600450 15347590 135 18117842321020024020 15513586 35 16696351954243748138 16067690 210 18338497665700126640 16708801 149 13541020647920814154 18393751 57 17560798861947478991 19315092 285 17458620181262626092 19319366 153 17684936095745751580 21133410 221 17771025408227652560 21639891 77 18334010576085524837 21814621 53 16153716474841650557 376196 1 17194317076127356365 3886686 26 17685212772637434215 4366758 6 17683231474712861789 56638632 33 17971190563185641927 6636798 310 18115568427530844810 6677587 24 12006022116509124768 9961470 85 17760646962715220103 9981440 41 17914316996872468678 > 770.28 15.02 7.69 3.32 8.07 15.99 0.36 -15.95 12.93 -9.84 2.48 5.01 -2.17 3.46 > 1647.846 > 431.1 > 2 5 10 $$$$