72287 -OEChem-04232420333D 47 49 0 1 0 0 0 0 0999 V2000 -0.8838 1.9389 1.8208 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2227 0.9053 -1.0162 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5839 0.2141 -0.7484 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0628 -3.6722 0.9903 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 -2.1599 -0.9838 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4611 -0.9204 -1.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6119 -2.5812 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 -3.3452 -1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 0.7758 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8885 0.7028 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6053 1.5955 0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1465 1.5153 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8616 0.5734 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9761 0.4325 -1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6604 -4.0295 2.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 -3.3051 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7964 2.1560 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4409 2.0034 0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0418 1.1367 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2595 0.9243 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0097 1.9262 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4929 1.7077 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3900 1.5055 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 -1.9050 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1103 -0.6379 -2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4112 -1.2750 -2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6291 -2.8907 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -1.7247 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 -4.1903 -1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7395 -3.0519 -2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -3.6968 -2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 -0.0124 -1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8722 -0.1118 -2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 -3.2024 2.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 -4.8917 2.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6891 -4.3252 1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 -3.3257 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8863 -4.0423 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 -2.3247 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 2.7791 2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6432 2.6218 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0702 0.7047 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 2.3930 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4876 2.0934 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5962 1.1235 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 2.5990 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2364 1.2164 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 13 32 1 0 0 0 0 14 20 1 0 0 0 0 14 33 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 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 21 2 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 M END > 72287 > 0.8 > 1 6 7 10 4 3 8 2 9 5 > 28 1 -0.2 10 0.1 11 0.1 12 0.1 13 -0.15 14 -0.15 15 0.27 16 0.27 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.28 3 -0.57 32 0.15 33 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 6 0.37 7 0.27 9 0.1 > 5.4 > 7 1 2 acceptor 1 3 cation 1 4 cation 1 8 hydrophobe 6 1 3 9 10 11 12 rings 6 10 12 14 18 20 22 rings 6 9 11 13 17 19 21 rings > 23 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 00011A5F00000001 > 92.34 > 35.551 > 10764073 3 13958587573031191612 107951 10 18335143124221660550 10906281 52 17703246104048442288 1100329 8 18337386020436629586 11045515 52 10231757773161299704 11578080 2 17753893801300714821 11582403 64 13155340826106164359 12156800 1 17099223901723046514 12160290 23 17976796998518557263 12549972 3 17985822864450350816 12553582 1 17260195393964513279 12592029 89 18189332385872470448 12644460 14 17915191122298166993 12788726 201 17762318611073136498 13083527 12 17977091367192786033 13135754 10 17606412191977478794 133893 2 17902479655109812199 13681431 1 17763171449981254175 14955137 171 17985819329059639502 15463212 79 18189322628060695408 1813 80 17620749484259056375 20567600 347 18412544297525634071 20600515 1 16753795479079357093 20645476 183 18336825398223263132 21421861 104 17837505054748540673 21524375 3 18413385432173259501 23419403 2 17762669110627925871 23558518 356 17980184602560555900 23559900 14 17270031693584625229 2748010 2 16260637610547762769 298252 57 17203889664802842797 3380486 145 17191786498534132662 3383291 50 18131071533087873462 35225 105 18193276514348967922 3759504 43 18335143141264249612 394222 165 18268991986235696771 404807 78 17681807917057318263 4058900 60 18263938647779823552 4340502 62 18265071175648963553 576247 118 17039228182285540730 59755656 215 18200872984967817599 59755656 520 18410854378002242588 6138700 20 17986962851870808846 81228 2 17762319719501590709 9709674 26 17558255798826186788 9981440 41 16480746558263039080 > 461.35 6.81 4.71 1.9 1.6 6.93 -0.36 -7.43 1.96 0.99 -2.48 -0.2 1.31 -0.32 > 963.053 > 264.2 > 2 5 10 $$$$