5753 -OEChem-05052414163D 55 58 0 1 0 0 0 0 0999 V2000 -0.0648 -1.8752 1.4481 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2690 0.2890 0.6149 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2671 -0.3792 -1.2746 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1807 -1.9359 -0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 1.2021 -0.3027 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0574 0.0513 0.0653 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2827 1.0773 0.3511 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9394 -0.2620 -0.1195 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4203 -0.4413 0.4118 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4346 -1.2594 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3092 0.5116 -0.7192 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0020 -1.4916 0.0814 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9377 2.4513 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 2.2719 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3494 2.0402 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2199 0.8346 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3722 -0.0394 1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5761 2.1379 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0553 -1.6525 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5054 -0.6870 1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5808 -0.1597 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 -1.7044 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4439 0.8448 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1710 -0.4147 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9619 -1.4098 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 1.1720 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 1.0841 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 -0.1627 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3979 -1.2452 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0638 -2.1086 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1735 0.3334 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -2.3526 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5747 3.3164 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9415 2.7219 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7284 3.2030 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 2.3651 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0906 2.3738 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5993 2.5357 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 0.0404 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0348 0.7676 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8762 -0.9830 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 2.1964 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1701 2.9971 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7932 -1.6062 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6447 -2.5964 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 -0.5606 2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 0.0101 2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 -1.7067 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9472 -2.5241 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9025 -1.8771 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 -1.0914 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9736 1.7691 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1913 -2.1710 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0721 -1.1750 -2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8778 -1.2875 -0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 51 1 0 0 0 0 2 21 2 0 0 0 0 3 24 2 0 0 0 0 4 25 1 0 0 0 0 4 55 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 26 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 M END > 5753 > 0.8 > 1 2 3 > 17 1 -0.68 11 0.06 12 0.28 16 -0.28 18 0.14 2 -0.57 21 0.45 22 0.06 23 -0.14 24 0.49 25 0.34 3 -0.57 4 -0.68 51 0.4 52 0.15 55 0.4 9 0.14 > 3.8 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 5 5 6 11 13 15 rings 6 5 6 7 8 10 12 rings 6 7 8 9 14 16 18 rings 6 9 16 19 22 23 24 rings > 25 > 7 > 0 > 0 > 0 > 0 > 1 > 20 > 0000167900000001 > 79.7462 > 50.849 > 10366900 7 17966970525741375457 10498660 4 18041273253920121084 11961588 58 17240768423528979620 11963148 33 18340759425274894519 12011746 2 18259705605263612508 12166972 35 18060422447023642857 12236239 1 17775289382622113073 12403259 226 18412254021887237805 12403259 415 18335132081713296197 12788726 201 18335417907417986081 12916754 54 18343580746456851609 13224815 77 18187081719882821401 13533116 47 17917148428292779777 13583140 156 14057014831484069429 13862211 1 18410006628857249610 14787075 74 18334577944800027411 14931854 50 18261396616115029462 15142383 8 14979966834721333139 15196674 1 18410853226808822284 16752209 62 18336540530343565008 16945 1 18341884195387845240 17349148 13 17967531255507758755 19591789 44 18410851032180546423 200 152 17989487428724773161 20028762 73 18201994460779341975 20645477 70 18409724105966683972 20691752 17 17386005022733225336 20775438 99 17552043596784043143 20871999 31 18335143064102316844 21033648 29 18113889464184070909 21267235 1 18340491157690714431 221357 26 18411980256265573156 22393880 68 18262508213348350381 23402539 116 18413103953270794573 23522609 53 18125192452265805817 23559900 14 18341324582508273576 2871803 45 18261105292224420561 296302 2 14490194899214243024 335352 9 18412824664991873301 350125 39 18411984620448503721 4280585 95 17332809349339842310 4340502 62 15864077550526043840 46194498 28 18202569492796812268 465052 167 18130791195601632815 474 4 17095537218519380204 484989 97 18042978759632137747 5104073 3 18342732984004880521 59755656 215 18410291385384017271 7495541 125 17489862765141916834 9709674 26 18336826489076085569 > 491.01 11.83 2.35 1.15 1.61 0.66 -0.42 -4.14 3.89 0.55 0.1 -0.23 -0.29 -0.16 > 1051.882 > 267.8 > 2 5 10 $$$$