5411262 -OEChem-04252410543D 36 38 0 0 0 0 0 0 0999 V2000 -0.3010 1.3660 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0087 -2.5054 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1265 -0.8847 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 1.8408 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0794 -0.1909 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6579 0.2665 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3349 -0.2151 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6284 -0.6822 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 1.1618 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 1.6492 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 0.0675 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0609 2.1153 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4362 -0.9995 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 -1.0012 1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1897 -0.1087 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1243 0.9988 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 -1.5077 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4579 0.8124 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2006 -1.6365 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9791 -0.5464 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7362 0.6896 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8286 -1.7480 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1872 2.3747 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -1.8786 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8380 3.1750 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8849 -1.9445 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5056 -1.2369 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2072 -0.4282 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2049 -0.4311 2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5043 -1.2385 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8836 -1.9464 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 2.0117 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6246 -2.6341 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0584 -0.6733 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0318 2.7988 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3532 1.6476 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 17 2 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 0 0 0 0 4 18 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 10 23 1 0 0 0 0 11 15 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 5411262 > 0.6 > 1 > 27 1 -0.16 10 -0.15 11 0.18 12 -0.15 15 0.01 16 -0.15 17 0.54 18 0.1 19 -0.14 2 -0.57 20 -0.15 22 0.15 23 0.15 24 0.4 25 0.15 3 -0.6 32 0.15 33 0.15 34 0.15 35 0.4 36 0.4 4 -0.9 5 0.14 6 -0.14 7 0.1 8 -0.15 9 0.08 > 1.4 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 3 5 13 14 hydrophobe 5 1 3 7 9 11 rings 6 15 16 17 18 19 20 rings 6 6 7 8 9 10 12 rings > 20 > 0 > 0 > 1 > 0 > 0 > 1 > 6 > 005291BE00000001 > 72.0265 > 50.857 > 11405975 8 18409165549495515072 11796584 16 18413108360018295562 12107183 9 17832420899822132377 12236239 1 17894912919113807922 13167823 11 18336262443842765187 13288520 33 18412266137883880798 13533116 47 15554455050981348806 13583140 156 15697705004477714662 13675066 3 17989201573166211696 13862211 1 18409725162407293458 14251731 8 18410012121867012333 14341114 176 18411143570845428961 15042514 8 18193280926298888187 15099037 51 18411138017436689670 15183329 4 18408040688896794366 15196674 1 18410856602589715877 15536298 74 18341049726418778072 15788980 27 18334016107243135825 17349148 13 18059860575133100236 17492 89 18047473606116048339 17804303 29 18411139155603029516 17844677 252 18337398230906897377 1813 80 17167856500139878716 18186145 218 17895183445907690220 19141452 34 18410854369238195279 19489759 90 17418093191827039273 200 152 17988925586798970241 20374829 77 18407758131920647360 20645477 70 18412547639242162614 20832881 197 18261109652090941216 21033648 29 16844712158555101642 21065198 57 18338797943457745521 21267235 1 18337680797206143395 21279426 13 18268150859666621974 21421861 104 17678730138363918426 21709351 56 18410568496558001701 221490 88 18192157211806907242 2215653 11 18130509647826619534 23402539 116 18272082795295019517 23522609 53 17897472556451222108 23559900 14 18343580763520754392 26918003 58 18201717349235422920 3004659 81 18333736806432435254 335352 9 18410573963692640724 3545911 37 18411983542506268185 3680242 22 18261672559063495898 4073 2 17968943136028309936 4214541 1 18410856572967978497 4340502 62 14405187278762620412 4463277 17 18410013247876606436 5104073 3 18339361967158422305 532947 4 18129390301993222959 542803 24 16805325491616337212 559249 180 18408880715907353595 59755656 215 18340489945781755079 59755656 520 17458343044704161667 633830 44 17603865667006947016 77779 3 18337954596712195261 8863177 126 17824558584388509739 90127 26 18260555562159387057 9709674 26 18193841667763003699 9971528 1 17967811695455919484 9981440 41 17036697097797526264 > 389.89 12.91 2.03 0.77 1.59 0.08 0 -1.76 0 -0.92 0 0.93 -0.17 0 > 856.19 > 210.5 > 2 5 10 $$$$