71119168 -OEChem-04182421243D 42 44 0 0 0 0 0 0 0999 V2000 -3.5368 1.7697 1.3277 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5371 0.1588 -0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0237 -1.0037 -0.3876 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3532 -0.8510 -1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1805 -1.7795 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8861 0.6632 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1535 0.1954 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4363 0.7938 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 -1.3313 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 0.6330 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7468 -0.3898 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4997 1.1006 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 -0.3249 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4566 -0.2852 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6569 -0.2516 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0860 -0.2116 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7766 0.8131 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1703 0.8510 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 -1.1985 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8735 -0.1359 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 -1.1608 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9102 1.9450 -1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1727 -0.3066 -2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2555 -1.4561 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4059 -2.4507 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9228 -2.3752 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8458 1.5384 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 -2.2449 -1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 1.5483 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9051 -1.2761 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2826 -0.7212 1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7331 0.0205 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6841 0.2624 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8496 1.8158 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4634 1.5925 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2311 1.5832 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2652 -2.0039 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9594 -0.1189 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7304 -1.9295 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8606 2.1595 -0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3312 2.8748 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1167 1.6609 -2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 9 13 2 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 14 15 3 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 71119168 > 0.6 > 1 > 26 1 -0.57 10 -0.15 13 0.02 14 -0.02 15 -0.07 16 0.07 17 -0.15 18 -0.14 19 -0.15 2 -0.66 20 -0.15 21 -0.15 22 0.14 28 0.15 29 0.15 3 0.05 36 0.15 37 0.15 38 0.15 39 0.15 4 0.3 5 0.26 6 0.3 7 -0.24 8 0.71 9 -0.3 > 1.6 > 6 1 1 acceptor 1 3 cation 3 6 11 12 hydrophobe 5 3 7 9 10 13 rings 6 16 17 18 19 20 21 rings 6 2 3 4 5 7 8 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 043D314000000001 > 33.7422 > 30.548 > 10 15 18335426781236773843 10299344 5 18410856568657303914 10595046 47 18410572907790016530 10638233 991 18408889564041364108 106641 1 17676776456804452315 10906281 52 18272384069533043766 10912923 1 18408881846121893634 10968037 39 18202563986685427591 11315181 36 18202565098375160209 11524674 6 14979954796170544325 12107183 9 17690841160433806346 12236239 1 18334293175768211926 12390115 104 17059509422064370169 125118 31 17967532346393165876 12516196 113 15719111361751026158 12596602 18 17967534579459025138 13167372 99 18260265209981212548 13533116 47 18261387815938276810 14251764 18 18412262861103538695 14251764 46 15936410035556277131 14933364 13 17894348869432533148 15183329 4 18131070433085037016 15348495 7 15213312966522778340 1577012 14 18409164446290319646 15849732 13 17967533476090383719 17844677 252 16988843904273098464 19489759 90 17561081401669162595 20157964 124 18113620084678667338 20281389 69 18334574638039589668 21033648 29 16515952757681032916 21130935 74 16443061669119755689 21267235 1 17845649370126494647 220451 1 18342455954493517182 2215653 11 16200436875241395198 22224240 67 16153427263695215267 2297311 6 16917073269310364721 23081809 10 18410846694495985054 23402539 116 17988915687332012871 23536379 177 18113615677166658282 23559900 14 17631721785443466409 29717793 49 18342741811096265462 300161 21 18408882949801744994 3004659 81 18271527508154318590 335352 9 18060134354557266077 34797466 226 16559033822555066296 3545911 37 17846780693511285058 397830 11 15937554704354594024 4073 2 17676493899522818514 542803 24 18410855473741141902 59755656 215 16200437961752031438 59755656 520 17821726152504795755 > 436.92 21.3 1.54 1.05 10.2 0.17 -0.02 5.13 -0.74 0.7 -0.21 -0.61 0.1 -1.77 > 938.035 > 242.7 > 2 5 10 $$$$