70493035 -OEChem-04252407523D 45 48 0 0 0 0 0 0 0999 V2000 -0.8626 6.4732 -0.2116 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7154 -3.2949 -0.1065 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2937 -3.6216 -0.1745 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7114 -2.9736 0.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4457 -1.0658 -0.3814 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 -0.5952 0.1174 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9596 0.4658 0.0607 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5011 0.3987 0.0321 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6260 0.6310 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2056 -0.9111 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1077 0.6639 1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6661 -0.8242 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 -1.0429 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4047 -0.5301 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9385 -0.1172 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 -1.9186 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 -2.4034 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3975 -2.8457 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0477 -2.4253 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7906 -0.1279 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1302 -1.4213 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 1.8230 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7386 2.4162 -1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8189 2.6161 1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5521 -1.7683 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 3.8022 -1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6732 4.0021 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 4.5952 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3847 1.5097 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 0.6882 1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0294 -1.9133 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0181 -0.2012 -1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3429 1.6325 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3245 -0.1045 1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8993 -1.6382 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3143 -0.9546 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9374 0.4854 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 0.9418 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2075 -3.9136 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5608 0.6375 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3787 1.8139 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2919 2.1691 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1149 4.2487 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0411 4.6055 1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6542 -3.2417 0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 17 1 0 0 0 0 3 19 2 0 0 0 0 4 25 1 0 0 0 0 4 45 1 0 0 0 0 5 25 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 37 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 24 27 2 0 0 0 0 24 42 1 0 0 0 0 26 28 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 M END > 70493035 > 0.8 > 1 3 2 > 37 1 -0.11 10 0.37 11 0.27 12 0.27 13 0.1 14 0.1 15 -0.15 16 0.09 17 0.19 18 -0.15 19 0.47 2 -0.19 20 -0.05 21 0.03 22 0.1 23 -0.15 24 -0.15 25 0.71 26 -0.15 27 -0.15 28 0.11 3 -0.57 37 0.36 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.5 5 -0.57 6 -0.84 7 -0.9 8 -0.3 9 0.37 > 4.2 > 13 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 cation 3 4 5 25 anion 6 13 14 15 16 17 18 rings 6 22 23 24 26 27 28 rings 6 6 7 9 10 11 12 rings 6 8 14 16 19 20 21 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0433A36B00000001 > 97.482 > 66.059 > 10006869 2 18265884779566991299 10165383 225 17909283390092250552 10411042 1 18338520858064666559 10670039 82 18335997398123336108 10937287 8 17762054337625640716 1100329 8 18122064470918241763 11059845 2 17759214338647135040 11595378 159 18261935419888893818 11646440 116 18337400443137029483 12173636 292 18122623860006054460 12788726 201 18260823778550923810 13004483 165 18337943507465671051 13140716 1 18194117641050067258 138480 1 15455931854910607821 140371 6 18337965579138970827 14178342 30 18336538301650891346 14955137 171 18193565686271153907 15131766 46 15409182223031824624 151778 21 17473269769227836624 15230672 131 17760098315963861198 15439362 3 17689427613735138629 15961568 22 18195525025114742836 16087824 20 18338519630753779989 167882 2 17760925547690383485 19427546 62 17401206673247183621 19611394 137 17249492138137064162 20238998 120 18410853287582247933 20600515 1 18199484297233390677 20642791 178 17830174962987146981 21033650 10 18118715165912024598 21049683 271 17971481938441550791 21304253 13 18340491166248968033 21641784 216 18338816571074053412 21796203 349 17757309158871864147 22113638 7 18195804304487179934 22122407 14 15502672498372181606 23366157 5 17467342761529474687 23557571 272 18411985754013544870 23558518 356 18117284644484595506 23559900 14 18123180475658472771 238 59 16455986170617118509 23845131 108 17761214315332490409 24771293 8 18057317503511759561 24771750 20 17831023794843576927 25019877 29 17059783354498656918 266924 87 18267297638907387143 283562 15 18408603630276300315 3178227 256 18263374741114371155 3380486 145 18336840697561533377 350125 39 18123192294558755482 469060 322 18409741663518593184 5252454 2 17977115556876274436 6004065 56 18196361753099366847 653340 110 18339359639528973976 6677587 24 15004672676598964109 7399639 24 18201711873716642262 7808743 9 18264778662611784612 9777508 108 18122903123122093184 > 542.34 9.49 7.29 0.93 12.09 10.95 0.01 -4.04 0.56 -9.17 -0.44 0.28 0.59 0.61 > 1177.137 > 300.7 > 2 5 10 $$$$