49778637 -OEChem-04232402273D 39 42 0 0 0 0 0 0 0999 V2000 -0.1678 0.5750 -0.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5545 0.5098 0.3173 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0135 -2.2798 0.4464 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6413 0.8465 -0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5796 -0.5733 -1.0624 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 2.0871 0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5176 -0.8491 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0609 0.4468 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1451 -0.7168 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7633 -1.7679 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4576 0.8055 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0333 -2.1174 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9987 1.2714 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 -3.0201 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 -3.1944 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1869 -1.5807 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5669 0.0395 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9768 2.0560 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 -0.2500 -1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4818 0.8326 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0315 0.4843 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0986 2.1340 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9932 2.6437 0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8594 1.6173 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0926 -2.2831 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9055 2.3240 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8805 -3.8856 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5297 -4.1800 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6882 -0.9806 -0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 2.9504 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5691 -1.1544 -1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0045 0.0865 -2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8688 -0.0284 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1072 -0.5557 -0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5177 0.6067 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4857 1.1436 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2770 2.6523 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0051 3.6349 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7012 1.5199 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 21 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 5 33 1 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 22 2 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 49778637 > 0.8 > 1 35 50 4 5 20 48 47 39 26 14 32 38 43 28 55 19 15 11 61 7 62 13 9 49 29 23 12 8 56 36 42 30 45 33 27 40 51 64 31 41 18 22 3 37 52 6 54 17 46 25 57 53 2 58 10 60 44 34 24 16 21 65 63 59 > 31 1 -0.28 10 0.09 12 -0.15 13 -0.01 14 -0.15 15 -0.15 16 0.54 17 -0.3 18 0.14 19 0.48 2 -0.28 20 -0.04 21 0.26 22 -0.15 23 -0.15 24 -0.01 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 33 0.37 37 0.15 38 0.15 39 0.15 4 0.31 5 -0.73 6 -0.71 9 0.14 > 5 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 5 1 7 8 9 13 rings 5 2 20 22 23 24 rings 5 4 6 11 17 18 rings 6 7 9 10 12 14 15 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F78FCD00000001 > 35.1168 > 45.776 > 10382601 240 17968651614638082739 10411042 1 17400080167644866546 10493431 412 18408324384767209981 10906281 52 18337965575255324196 10917259 69 17842287965216800392 12107183 9 18334846200706425002 12293681 160 17918276437028344594 12390115 104 18337964479236660687 12422481 6 17897141564785168080 12644460 14 17968367945006950106 12788726 201 17273982337595218993 13140716 1 18261388901879570571 13177829 73 18413668011104452688 13464514 151 18413387631117568766 13782708 43 11458965582704460048 13947920 75 16343429414510747921 14466204 15 18410007758185923800 14713325 29 18262522619064501611 14765038 42 18130240263484268113 14790565 3 18335986453835145492 15183329 4 18409158909955980276 15415430 10 8646771101498841661 15475509 35 16227174678372418515 15475509 8 17626117347202219998 15664445 248 17769101146387536342 15927050 60 18409448098558032194 1601671 61 18333728022675863980 17913733 40 18339378400130694539 18608769 82 18340488980353454467 19784866 34 18410290302830881003 20739085 24 18041847181656534860 21033648 144 18261385608367174431 21033648 29 18198616817014000216 21236236 1 18338515343526735415 21279426 13 18412548682919527526 21304253 335 18335143102714838038 21421861 104 17896872171720610730 21756936 100 18343299275890977575 23559900 14 18267581502724534656 25147074 1 18337653270423626855 2838139 119 18201716275514847284 293599 30 18409729569112005686 335352 9 18409446995304195030 350125 39 18263640680813757906 3680242 22 18189323590307307130 38570 142 18270413701898980903 38695281 34 18202282498349809030 4280585 95 10159694668786021045 444735 79 18043551571742776043 5104073 3 18187356658283409098 5385378 56 18335987462930647706 59124914 9 18411980256492459136 59755656 215 18341337700065863492 59755656 520 18409728469447501246 633830 44 18341887524251081726 636775 72 18054783155872168280 7226269 152 18202284710268346816 7288768 16 18113621162546796947 7495541 125 12540698132732649844 7808743 9 18412823595075128129 79837 15 18115591589909728867 > 461.36 14.31 3.3 0.86 3.15 1.64 0.07 -12.54 -1.05 -0.81 -0.86 -0.81 -0.04 -0.73 > 1028.486 > 249.7 > 2 5 10 $$$$