56589421 -OEChem-03292410173D 47 50 0 1 0 0 0 0 0999 V2000 1.2275 1.5252 -2.1868 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -2.2039 0.8137 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0535 -3.4758 1.0056 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2343 -3.3785 0.3855 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6415 0.3869 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0576 -1.0235 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2448 0.8898 -1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 -0.2713 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5328 -0.3475 -0.9584 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5852 -1.1364 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 0.7857 -1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1029 -1.5926 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1763 0.3173 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1381 1.3546 1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 -2.4384 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2804 0.8864 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 -2.2542 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 1.2000 0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9533 1.7023 -1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5149 -1.8964 -1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9760 2.3294 1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6378 2.8314 -0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6489 3.1452 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 2.6645 2.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 -1.3318 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5929 -1.7491 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 0.3109 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5400 1.9396 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 -0.4252 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6271 1.3048 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5930 -0.3555 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4944 -0.0511 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5675 2.3540 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4262 1.0034 2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0493 1.4643 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7626 -4.2749 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0609 -3.8940 0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7721 0.5699 1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9539 1.4705 -2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3266 -1.6694 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 -1.0247 -1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8312 -2.7281 -1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1623 3.4662 -1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1875 4.0268 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7946 2.1212 3.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0363 2.4000 3.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1383 3.7377 2.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 10 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 36 1 0 0 0 0 4 17 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 56589421 > 0.6 > 3 12 5 8 11 4 10 7 1 2 9 6 > 27 1 -0.57 10 0.03 11 0.49 12 -0.12 15 0.49 16 -0.14 17 -0.04 18 -0.15 19 -0.15 2 -0.62 20 0.14 21 -0.14 22 -0.15 23 -0.15 24 0.14 3 -0.45 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.5 43 0.15 44 0.15 6 0.14 7 0.06 8 -0.12 9 0.42 > 2.2 > 9 1 1 acceptor 1 3 donor 1 4 donor 3 2 3 15 cation 3 5 13 14 hydrophobe 5 3 4 12 15 17 rings 6 16 18 19 21 22 23 rings 6 2 8 9 10 12 15 rings 6 5 6 7 8 10 11 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 34 > 035F7C6D00000003 > 79.3263 > 47.501 > 10064457 181 18267032656673528416 1100329 8 18337676429235115333 11112241 14 14176108764049229161 11640471 11 17555441830611174841 11646440 116 18267305520599837987 12160290 23 18269296649846392213 12788726 201 18265625448897833541 13140716 1 17973166415519244018 13149001 5 17624447210366668102 13681431 1 17478622664113994951 13965767 371 17899398802133347704 14081887 123 18268980037494280538 14178342 30 18261662736620508138 14787075 74 18201421568303105917 14955137 171 16975921056064792159 15475509 84 17467949653726663723 16752209 62 18334848467689534158 16945 1 18115301322986932134 17138139 8 17911195574336202453 19591789 44 17326888479165752222 20510252 161 18339070609583210562 20600515 1 17910123738734018787 20642791 239 17247819754611772157 20775438 99 16323966215837805783 21033648 29 18193263101704717792 21524375 3 18127410042690488317 21731228 192 18265906752065387064 21756936 100 17702670930200865512 22182937 141 18272652329227687912 22956985 138 16535655198676243250 23419403 2 17697006482781684189 23557571 272 18201156649945007102 23558518 356 18409732815859900951 23559900 14 18118958342317144940 2748010 2 16029268946129937342 283562 15 18337382850687331650 350125 39 18337397019615428083 35225 105 18194996047444947521 4340502 62 18197788691880843161 469060 322 18260276261090145409 474 4 17765991705991769505 495365 180 17758665655668507981 57527585 21 17203328969745058168 5845 1 15746140269739542805 59755656 520 18199477566756231436 6992083 37 17967813838654811980 7226269 152 18338508750762420719 81228 2 18268730439938862069 84936 182 17765418860254616232 9981440 41 17417231162079122802 > 473.1 6.3 4.16 1.78 6.61 1.79 -0.32 -2.45 -0.29 -4.87 -1.43 -0.58 -1.29 -0.87 > 1040.491 > 256.5 > 2 5 10 $$$$