532766 -OEChem-05261304213D 41 42 0 0 0 0 0 0 0999 V2000 -3.3820 0.7434 0.1464 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5559 -1.5208 -0.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 0.2509 -0.4343 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5727 -0.2224 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0549 0.8422 -0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3208 -1.5434 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8453 0.2700 1.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0673 -0.4488 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9985 0.6199 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 0.3727 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4418 0.8451 -1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 0.2758 1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8242 -0.1066 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0604 0.7197 -1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1369 0.1506 0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2819 -0.1593 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8387 -1.3513 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0624 0.9845 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1936 -1.4004 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 0.9353 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9829 -0.2572 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5787 1.8131 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8203 0.5491 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1388 0.9871 -0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1506 -1.9282 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4011 -1.4153 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9873 -2.3145 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3736 1.2400 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9198 0.3829 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4491 -0.4356 2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0563 1.1156 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 0.1031 2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6894 0.6372 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 -1.0929 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3952 0.8939 -2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6857 -0.1242 1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 -2.2474 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6323 1.9195 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6339 -2.3286 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0320 1.8256 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0378 -0.2953 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 8 2 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 22 1 0 0 0 0 5 23 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 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 12 15 2 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 532766 > 0.8 > 1 54 66 29 34 55 32 68 52 50 36 45 20 39 63 51 62 21 35 57 22 31 38 67 27 47 13 33 18 49 19 9 11 43 25 53 41 17 4 14 24 15 23 42 44 58 16 40 37 28 60 64 59 61 12 46 65 3 48 10 26 6 7 5 30 56 8 2 > 27 1 -0.23 10 0.08 11 -0.15 12 -0.15 13 0.42 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 3 -0.36 31 0.15 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.06 40 0.15 41 0.15 8 0.66 9 0.08 > 6 > 5 1 2 acceptor 1 3 acceptor 4 4 5 6 7 hydrophobe 6 16 17 18 19 20 21 rings 6 9 10 11 12 14 15 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0008211E00000001 > 69.4448 > 25.371 > 10299344 5 18130791165463079730 10968037 39 17312822680108306163 11045977 3 17988637549059646507 11315181 36 18202284723754141561 11524674 6 16487254387262171543 12091667 2 17894631453117422041 12166972 35 18342179981576024656 12236239 1 17489870440644133208 12516196 113 18113900468042997588 13288520 33 18409448090235901621 13533116 47 17774723074426564734 13668630 136 17822013116048608243 14123256 10 16950001426849513898 1420 363 17894915126637249530 14251764 18 17418093234623646687 14251764 46 17775283863304125576 14341114 176 18272370880031271744 14933364 13 18343865511315350504 15183329 4 18412823560351711323 15537594 2 17821440270422134467 15716309 27 18060700598186016551 15849732 13 18113336427305000991 17093844 174 18259701199571607225 17844677 252 18342181042469629384 18006028 8 18273211997931563673 19489759 90 17203610376718547489 20281389 69 13758353371487302074 21150785 3 14201404897424314014 21267235 1 17530971311162402467 220451 1 18201720660887323174 22224240 67 18334853944490072922 23035841 295 18413107260168947426 23402539 116 17530961384881142597 23522609 53 18197808611179857656 23536379 177 18342739602580930200 23559900 14 18341325699194301329 23569943 247 17752480958929289602 2838139 119 8646768885312255827 3004659 81 15791738507613466228 3009799 131 15285634404342914317 34797466 226 17822301184706921340 4073 2 18262240031828385362 4325135 7 18187085070764180814 4463277 17 17676204667191430173 465052 167 17775568645959503238 5385378 56 13614255762591263484 59755656 215 17967249776157388626 59755656 520 12895068509687856221 999808 66 18335147539912622091 > 414.56 19.98 1.25 1.11 6.32 0.35 -0.07 3.91 -0.24 0.02 0.21 -0.83 -0.18 0.44 > 875.708 > 232.1 > 2 5 10 $$$$