69608188 -OEChem-04182411083D 49 52 0 0 0 0 0 0 0999 V2000 -3.0397 -2.0084 -1.1965 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.5282 0.5770 -2.7591 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9167 -0.2017 1.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5962 -0.9100 0.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9081 -3.2279 0.3701 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9378 -4.0614 -0.6263 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9287 4.0194 -0.4212 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1993 -0.7346 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5637 -0.3885 0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3908 1.1337 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7829 1.1181 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6415 -1.3773 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3413 0.0808 1.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3980 -1.9782 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0231 -1.2041 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7228 0.2541 1.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 -1.6941 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0091 0.8489 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8589 1.3736 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1663 -0.3517 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3654 -2.7861 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3113 0.8349 -1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1611 1.3597 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3324 0.0900 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3874 1.0902 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8833 1.4465 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7184 -4.2076 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0519 2.4965 -0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2367 1.6816 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6186 3.7526 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7057 2.9743 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7543 1.7232 0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3576 1.6158 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1202 -0.2011 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2279 -2.0042 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3026 0.5847 2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 0.8845 2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1788 0.6499 -1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6982 1.5832 2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5386 0.3041 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3480 -2.6809 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9991 1.5583 1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9429 -0.5954 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4011 1.0794 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 -5.2213 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9863 2.3859 -0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9183 0.8892 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0126 4.6062 -0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7533 3.2101 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 22 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 34 1 0 0 0 0 5 14 2 0 0 0 0 5 27 1 0 0 0 0 6 21 1 0 0 0 0 6 27 2 0 0 0 0 7 30 2 0 0 0 0 7 31 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 16 37 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 24 2 3 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 45 1 0 0 0 0 28 30 1 0 0 0 0 28 46 1 0 0 0 0 29 31 2 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 M END > 69608188 > 1 > 1 84 62 24 74 49 82 81 92 125 167 73 97 58 33 89 155 178 149 28 147 99 108 95 19 145 130 131 53 172 107 179 78 75 87 86 85 134 2 69 14 44 39 88 156 141 60 168 50 126 122 139 132 163 43 144 180 146 80 4 20 65 151 35 104 54 37 116 137 36 83 71 136 45 102 27 150 153 111 34 112 13 140 98 154 164 31 119 177 10 124 115 169 120 109 113 47 66 129 160 90 133 101 3 100 171 93 165 142 114 138 55 158 41 157 38 25 72 94 26 22 51 148 8 173 91 176 162 118 57 29 9 77 67 110 96 40 128 7 42 175 143 135 159 70 11 105 152 46 123 117 16 61 12 6 127 30 32 170 68 121 166 21 15 174 76 5 63 64 79 56 18 23 52 103 17 59 48 161 106 > 47 1 -0.18 10 0.42 11 -0.14 12 -0.15 13 -0.15 14 0.41 15 0.18 16 -0.15 17 0.03 18 -0.15 19 -0.15 2 -0.19 20 -0.18 21 0.16 22 0.19 23 -0.15 24 -0.18 25 -0.15 26 0.03 27 0.47 28 -0.15 29 -0.15 3 -0.36 30 0.16 31 0.16 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.6 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 6 -0.62 7 -0.62 8 0.1 9 0.08 > 7 > 9 1 3 acceptor 1 4 donor 1 7 acceptor 3 4 5 14 cation 3 5 6 27 cation 6 11 18 19 22 23 25 rings 6 5 6 14 17 21 27 rings 6 7 26 28 29 30 31 rings 6 8 9 12 13 15 16 rings > 31 > 0 > 0 > 0 > 1 > 0 > 1 > 4 > 042622FC00000001 > 111.1366 > 45.81 > 10411042 1 17834119646422254034 10673678 19 18411989061133211118 10835480 77 18408609162420953155 11101153 10 18340491050322281161 11135609 127 18411415112047846818 11135609 187 18341049739466996234 11297010 23 18272942613989314790 11443803 9 17275098445577551326 11621639 208 17899969431515422292 11828042 200 17842824797622354119 12144603 126 17989213608293050809 13150687 139 17988656194536227574 13248334 5 18338520717238678786 14117953 113 18411427220268159772 14415360 78 18197206173808871520 14598715 104 17022894632750892101 14904525 67 18042960979206426429 14931854 50 17846511369772722968 15183329 4 17274816923124130671 15198563 99 17335625697161662102 15276724 80 18339077086721330805 15684393 108 18342164584740494975 15840311 113 18409455760541168501 15890870 6 18339085990758448488 15968369 153 17894627024753102453 16994733 274 18114459062699088553 18335252 114 18412546501387299284 20157964 124 18410859828500409010 20554085 129 16660368064854270256 20715895 44 18338241565791088120 21033648 29 17386009507312007126 21150785 3 17846776295976288601 21298829 104 18337956795994472564 21344244 181 11887951055701616756 21781055 127 15069188857984263682 23081809 10 17703508780016056763 23516275 100 18113615703206833148 23522609 53 17559414486887622233 23569914 2 17170918575535857829 23569943 247 9511468805845261445 23729417 116 16829825613246441022 306946 40 17240470404818683325 3534868 343 17772761480973097602 397830 11 18042140867826876203 4073 2 18408046230012034659 4169191 19 18411142437554597641 4258327 124 18342179994412725995 44249763 50 17530687619713925195 5470011 282 18340760469694446711 57634706 306 18260264165824059890 6058803 2 17342394985650603883 6327066 14 18338521971331374440 6898599 12 18200594829505233639 70634741 139 18338518651343124187 > 606.77 25.89 4.58 1.42 22.89 1.59 -0.22 -27.26 -7.19 -12.94 -1.03 3.05 -0.2 -0.66 > 1316.293 > 329.6 > 2 5 10 $$$$