160570 -OEChem-12282220023D 56 57 0 1 0 0 0 0 0999 V2000 0.5871 -2.4615 0.4484 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3326 2.2649 0.3547 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6875 -2.4862 -0.2943 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -2.6502 1.9593 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9225 0.2432 -1.2033 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4610 -0.3494 0.1582 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4535 0.2828 -1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0446 1.1263 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2920 0.1412 1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -0.1058 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4422 0.8247 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 -0.5362 -2.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 -1.1863 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4947 1.1979 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 1.3273 2.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 0.3434 0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2512 -0.9613 0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5033 0.2228 -3.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 1.4230 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1873 0.6154 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6567 -1.8363 -2.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0244 0.7390 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4909 1.0849 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1605 -2.0933 0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2815 1.2241 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7291 1.6055 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5961 1.2813 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6727 -1.4230 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -0.7292 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7830 0.6946 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1271 0.9531 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8948 2.1909 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 -0.0807 2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3119 2.4154 2.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7001 1.0882 3.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2010 0.8784 2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.6202 -2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0567 1.0588 -3.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1459 -0.4077 -4.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 2.4433 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2833 1.5487 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6265 -0.1466 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2904 -2.3919 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2535 -2.3848 -3.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5867 1.5146 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9740 -0.1964 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9406 0.3038 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5441 2.0232 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3648 -2.5345 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2339 2.0545 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8210 1.9889 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2529 0.2795 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2290 0.8460 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2760 1.6980 -1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7923 2.5640 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3001 -3.2452 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 49 1 0 0 0 0 2 14 1 0 0 0 0 2 50 1 0 0 0 0 3 24 1 0 0 0 0 3 56 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 2 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 18 1 0 0 0 0 12 21 2 0 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 24 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 M END > 160570 > 0.8 > 2 32 4 23 7 38 51 46 45 30 36 43 29 13 12 39 24 34 47 20 40 44 27 50 19 35 37 49 41 52 18 9 22 31 54 16 53 17 33 14 1 6 3 21 15 8 28 48 5 25 26 10 11 42 > 28 1 -0.53 10 -0.14 11 -0.28 12 -0.28 13 0.08 14 0.08 15 0.14 16 -0.14 17 0.09 18 0.14 19 -0.15 2 -0.53 20 0.14 21 -0.3 24 0.63 3 -0.65 33 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 49 0.45 5 0.14 50 0.45 56 0.5 6 0.28 8 0.14 9 -0.29 > 7.8 > 9 1 1 donor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 20 22 23 25 hydrophobe 6 10 13 14 16 17 19 rings 6 5 6 7 8 9 11 rings > 26 > 2 > 0 > 0 > 0 > 0 > 1 > 25 > 0002733A00000002 > 63.9878 > 45.727 > 10366900 7 17346608464953985464 10906281 52 18201447999025794433 11135609 149 17840577111626559053 11578080 2 17172049015729384300 12236239 1 17458348576405507464 12422481 6 16951115175740151013 12778500 126 14273735110517439405 13134695 92 15575272220488465214 13140716 1 18265623254444170657 1361 2 17060046077579483129 15183329 4 15482672326534801145 15238133 3 17530967977524170545 15324884 4 17701556223495637030 15375358 24 18131356314576659840 17134984 74 16343687843067553341 173720 79 17675920980744178185 17980427 23 17896031208517963500 20645477 70 16630534981735533436 20715895 44 17967817124215258989 20775438 99 17917416598094285335 21285901 2 18131071476730928965 22182313 1 18200615673113292083 23557571 272 18268447865424487554 23559900 14 18270417039790157486 238 59 16917077616318252758 2838139 119 16877936132315338445 33382 64 15554445176846097877 3472631 163 18334298707686323332 4072396 5 18041549265661287264 495365 180 16917345918751521154 513532 50 18200872872675889342 > 511.59 13.09 2.43 2.25 20.1 1.68 1.74 -1.02 -8.69 -3.86 -0.44 2.38 0.06 -0.7 > 1064.109 > 290.8 > 2 5 10 $$$$