42066914 -OEChem-05042419363D 42 44 0 1 0 0 0 0 0999 V2000 -1.9832 -0.3126 2.3757 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4015 -1.1493 -1.8560 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 -0.2729 -2.1051 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.2619 1.7522 -1.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4863 -2.0389 -1.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2362 -1.4062 -1.1391 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7127 -1.8752 1.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7679 -1.2899 0.0680 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 -1.4685 0.7782 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1368 -1.7893 1.2933 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8469 0.8294 1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5882 -0.0995 0.1989 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9003 -2.1202 0.4440 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6702 -1.4760 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8322 1.7015 1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 1.7171 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 0.5190 -1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4723 -1.4823 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6782 -0.7504 0.5103 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6914 0.7189 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0048 -1.4118 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 1.6524 0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1257 1.1372 -1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 3.0042 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 2.4889 -1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7156 3.4225 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 -2.6428 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5223 -0.4524 0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 -3.1986 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3179 2.2881 2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5984 1.0980 2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3525 2.4175 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1659 2.2195 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2076 2.5171 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 1.1504 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4479 -0.9723 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6002 -0.8213 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 1.3389 1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6799 0.4419 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7312 3.7311 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7002 2.8146 -2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 4.4749 -0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 14 2 0 0 0 0 3 17 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 21 1 0 0 0 0 7 21 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M CHG 2 3 -1 6 -1 M END > 42066914 > 0.8 > 1 9 22 21 35 33 23 24 34 41 19 13 31 36 5 12 14 42 20 6 4 10 29 37 39 8 11 27 17 16 7 38 40 25 30 2 26 3 15 18 32 28 > 30 1 -0.45 10 0.44 11 0.23 12 0.19 13 0.28 14 0.58 17 0.91 18 0.57 19 0.1 2 -0.57 20 -0.14 21 0.91 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.9 36 0.37 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.9 7 -0.9 8 -0.59 9 -0.65 > 6.8 > 14 1 19 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 11 15 16 hydrophobe 3 3 4 17 anion 3 6 7 21 anion 4 8 10 13 14 rings 6 20 22 23 24 25 26 rings 7 1 8 10 11 12 13 14 rings > 26 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0281E3E200000001 > 74.7331 > 75.412 > 10366900 7 16805316665659192343 10498660 4 18126851735544128784 10764073 3 9940762224857588111 11370993 70 18263352745578986909 11552529 35 13696169426184330345 11640471 11 18129662031624996926 12156800 1 16091164999885653656 12166972 35 18342727512168909459 12507557 5 18408601465802817186 12553582 1 18265064535191569744 12633257 1 18336836285901639176 12788726 201 17755297869476389098 13134695 92 18335420137070066398 13140716 1 18409459088998359146 13224815 77 18129671922755416008 13583140 156 17968099698688052763 14347329 18 16371837436028492742 14466204 15 18262227803882290402 15295992 7 17967816024582103723 1601671 61 18341624681354431022 17349148 13 18272930496805273811 17492 89 18339644563428337530 17980427 23 18131347475882098512 18981168 100 18189063134251325758 192875 21 18343294842878157537 20715895 44 18263907870671765685 21033648 144 18409164441378219300 21033648 29 17385718076337282621 21095088 737 18129094709579763881 21475661 188 17896025573537059325 21860390 5 18343304730367536222 21864079 5 18130243630189429993 22749437 52 18337952393278233273 23227448 37 18334853974269929183 23559900 14 18412539925296315304 345986 75 17172342314708759546 4409770 3 17610893492487627598 474 4 18409163341808374123 5081480 168 18197523790844824588 5895379 119 17631466596062343320 6328613 192 18410860975910921616 9981440 41 17833261300948286792 > 493.74 8.95 3.33 1.86 0.6 1.52 0.05 1.83 -0.22 3.02 -0.06 -1.66 0.17 -0.33 > 1046.727 > 276.1 > 2 5 10 $$$$