72678301 -OEChem-04252407003D 65 69 0 1 0 0 0 0 0999 V2000 -3.5963 2.4239 1.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8430 -1.7698 0.2775 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1763 3.1300 -0.7141 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 -2.7040 -0.1199 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2546 -0.1115 0.6552 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 2.4578 0.1019 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2533 0.3389 -0.5308 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0407 -1.1502 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 -2.0646 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9154 -2.2069 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 -4.8166 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3794 -1.0525 1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5447 0.2705 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 -4.1570 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5283 -4.9200 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7405 -6.1530 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 1.3344 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8066 1.3114 0.5683 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8549 0.7410 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 2.1277 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2286 2.0859 1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 -0.5981 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 0.1662 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1268 3.7951 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8307 2.9550 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 0.9832 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0869 2.3571 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5336 0.0014 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4729 1.2003 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3524 -0.5062 -2.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 4.5306 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9253 -2.7205 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0698 -1.5573 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7929 -1.8213 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 -2.9166 1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4928 -4.6493 1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8512 -2.0362 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 -0.6661 2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2171 -4.5395 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 -4.4512 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5036 -4.8005 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 -4.5457 -1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1432 -6.6037 -1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1885 -6.8616 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2435 1.7672 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6752 3.0184 1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 1.4943 2.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2929 -0.9013 0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3722 4.2752 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1956 3.7635 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 4.3526 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6579 4.0177 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2237 0.5302 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9528 1.2966 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8499 2.9062 2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9819 -0.8023 -0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4570 0.9421 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6099 1.5480 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0746 2.0399 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7049 -1.3895 -2.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8900 0.2564 -3.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3150 -0.7825 -2.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9261 4.9898 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5842 4.9829 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3080 4.7469 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 55 1 0 0 0 0 2 22 2 0 0 0 0 3 27 1 0 0 0 0 3 31 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 6 24 1 0 0 0 0 7 22 1 0 0 0 0 7 28 1 0 0 0 0 7 54 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 M END > 72678301 > 1 > 4 26 16 19 5 14 3 18 23 30 31 28 12 27 11 22 24 10 20 1 13 29 21 15 25 6 17 2 8 7 9 > 38 1 -0.68 10 0.21 11 -0.19 12 0.3 13 -0.16 14 0.37 15 -0.2 16 -0.2 17 -0.33 18 0.48 2 -0.57 20 -0.15 21 0.28 22 0.69 23 -0.15 24 0.26 25 -0.15 26 -0.15 27 0.08 28 0.3 3 -0.36 31 0.28 36 0.1 4 -0.69 41 0.1 42 0.1 43 0.1 44 0.1 48 0.15 5 -0.66 52 0.15 53 0.15 54 0.37 55 0.4 6 0.05 7 -0.73 8 0.16 9 0.21 > 8.8 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 7 donor 3 28 29 30 hydrophobe 4 4 8 9 10 rings 5 6 13 17 19 20 rings 6 19 20 23 25 26 27 rings 6 5 8 12 13 17 18 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0454FB9D00000004 > 89.729 > 61.079 > 10290309 65 18193009333698384666 10411042 1 17544210276246100746 10622 236 17986086558431689839 10675989 125 18409448085682835388 10940486 97 17551796919378649785 11069576 57 18269538503697413863 11135609 187 18337951302599652881 11135926 11 18410293623061965029 11477941 20 17692537715635035982 11763715 3 17689726259659458934 12293681 160 18058454381608842281 13009979 54 17771901628620555043 13140716 1 18267045932496821720 13257819 101 17024004099817051965 13540713 4 18040726853235385683 13540713 5 18058454197452379273 138480 1 18121792625553451954 13911987 19 18265897050045716277 14068700 675 17841697522908789299 14508225 48 17905881483814554167 14790565 3 18338528537561481800 15021287 119 17908996400872767835 15439362 3 18408601431632632045 15705408 1 18266748969973251686 19427546 20 17471584699313417868 20028762 73 18342733006065174990 20511986 3 17753034279803506488 21033648 144 18040995202116702165 21033648 29 18124308573897754185 21796203 349 17259391731851570386 23559900 14 18265044752593966283 24771293 8 18127123075353303594 25147074 1 17987521399414134321 283562 15 18127708212563898593 3103668 31 17471849676835805231 3380486 145 17187301070876559459 376196 1 18041834133577460355 4017518 198 18342738551406433518 4280585 95 17833539098805834891 4409770 3 17760087714876278650 44802255 64 17898573330957177548 45266715 3 18341339972072103502 46194498 28 18116969149847264167 563151 97 18412552015424427801 6058803 2 18129668474493127433 6669772 16 18340778155705555558 6898599 12 17685783819184386556 70251023 43 18120933898218837163 9981440 41 18337679731742940522 > 600.43 10.62 7.55 1.34 12.39 8.72 -0.11 -4.7 -5.79 -14.69 -1.12 1.91 -0.2 -1.62 > 1284.256 > 337.6 > 2 5 10 $$$$