46942793 -OEChem-03282414263D 45 47 0 1 0 0 0 0 0999 V2000 5.7662 0.4939 -1.3535 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 3.2401 -0.9637 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 -0.3333 0.6325 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5854 0.7332 2.4545 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9997 0.8721 -0.4227 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 1.0260 0.3657 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 1.6815 -0.4658 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 0.8037 0.9743 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9682 -0.5969 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 1.5491 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1327 0.0858 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8578 -0.4325 -1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5369 -0.1799 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8654 -0.8085 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 -1.6695 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7817 2.7429 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5529 1.8335 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9874 -1.2164 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6665 -0.9638 1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3917 -1.4820 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4499 -0.1657 -2.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7810 0.3608 2.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 -2.0927 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 -2.9539 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6659 0.6382 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3353 -3.1656 -0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6628 1.3776 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 -1.5348 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6729 3.3312 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4264 0.3186 2.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5360 1.6806 2.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0588 1.4595 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5646 -1.6276 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9927 -1.1817 2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2709 -2.0927 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5803 0.8943 -2.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 -0.4505 -2.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0515 -0.7415 -3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4353 0.4470 3.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3978 1.3695 2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9580 -0.3065 2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7442 -2.2745 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8793 -3.7887 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 2.4349 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4774 -4.1655 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 25 2 0 0 0 0 4 8 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 5 32 1 0 0 0 0 6 10 1 0 0 0 0 6 17 2 0 0 0 0 7 17 1 0 0 0 0 7 25 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 13 19 2 0 0 0 0 13 22 1 0 0 0 0 14 23 2 0 0 0 0 15 24 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 26 45 1 0 0 0 0 M END > 46942793 > 0.8 > 1 37 130 138 121 86 188 68 169 133 131 152 175 191 139 32 140 85 163 93 44 144 183 194 174 96 127 87 83 64 116 126 78 59 50 35 150 18 105 56 39 172 84 151 149 181 108 132 81 38 178 54 134 77 122 136 190 165 28 158 22 55 6 80 58 10 195 125 40 143 79 157 167 145 82 63 31 156 176 137 99 16 192 159 45 166 67 115 62 11 173 91 53 73 66 7 124 95 123 107 164 193 19 101 182 17 21 184 128 106 112 179 4 46 155 103 142 162 34 43 57 41 42 148 92 26 168 180 70 60 29 110 30 102 65 129 8 94 47 114 24 71 76 52 120 61 49 3 33 13 141 171 25 90 48 170 147 51 186 146 20 117 118 72 89 113 69 5 109 100 15 135 153 74 189 98 2 12 9 154 161 185 97 119 111 36 160 187 27 177 23 14 104 88 75 > 38 1 -0.18 10 0.05 11 0.12 12 -0.14 13 -0.14 14 0.18 15 -0.15 16 -0.11 17 0.44 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 0.14 22 0.14 23 -0.15 24 -0.15 25 0.69 26 -0.15 28 0.15 29 0.15 3 -0.57 30 0.36 31 0.36 32 0.37 33 0.15 34 0.15 35 0.15 4 -0.99 42 0.15 43 0.15 44 0.37 45 0.15 5 -0.55 6 -0.57 7 -0.49 8 0.59 9 -0.14 > 6 > 8 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 7 donor 5 2 6 10 16 17 rings 6 11 12 13 18 19 20 rings 6 9 14 15 23 24 26 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 02CC4A4900000001 > 80.9977 > 40.646 > 10319926 262 15123516895443002573 10928967 22 18271519780685480790 11059845 2 16769879276893836816 11315621 136 18193275414937592534 11595378 159 16988847181138317233 11991303 11 17827920616448604517 12107183 9 18126579929230119385 12166972 35 18059861683350883145 12422481 6 17346599617210397901 12596602 18 17346598603329097025 12623949 98 17317350611200396747 13103583 49 17203053971662484152 13533116 47 18201158844710381209 1361 2 18411419526831882050 13911852 28 18267868289621099494 13914758 101 18059571353180379049 13955234 65 18270961383476507752 14251740 57 18344144787047213954 14251764 30 17344922815256073870 14840074 17 18273214188380904519 15348495 7 13254790265664150287 15537594 2 18343582953853842430 15799311 1 18267041581504793231 17349148 13 18060705004732668079 17818456 19 17489584597432670191 18222031 100 18409726261823923752 20645477 70 18187359977829066880 22061861 79 18260543437967597479 22224240 67 18128803313893498208 22849339 104 15936701453751635139 23522609 53 17984738625347191944 23559900 14 18115029722335135673 239999 70 17822569516577875464 2748736 6 8285900342960603694 2838139 119 8718827556996045643 3089732 80 18261115175218871667 314194 84 18411424994604051598 345986 75 17988359265407018160 34797466 226 16660933282866960653 3737641 26 18055926389965635214 46194498 28 17531250607810323852 465052 167 18272937107160654950 5326457 24 18199461233496946815 5372103 7 16010178564687905540 86090 222 18186522128636355763 960060 61 16081365245851690440 > 514.99 16.59 3.12 1.85 13.69 0.06 -0.1 -9.89 2.35 -5.02 0.67 1.45 -0.02 0.44 > 1084.344 > 292.6 > 2 5 10 $$$$