53301261 -OEChem-04252412213D 49 52 0 1 0 0 0 0 0999 V2000 2.9559 0.7446 1.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7412 -0.9398 2.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 -2.9590 -0.5028 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -1.1241 0.8472 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7492 0.4149 0.2849 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6325 0.2182 0.9781 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8252 1.9613 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4556 1.3108 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 -0.3672 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 2.3115 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -0.0259 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9790 -1.6262 1.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0362 -1.4237 -1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 -1.8975 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8323 1.4443 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1204 3.4573 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8452 -0.0695 -1.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 -2.1157 -2.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4223 -1.8523 1.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 -2.9031 2.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3551 2.5895 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 3.5897 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 -0.7609 -3.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0285 -1.7771 -3.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0850 0.4314 1.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2223 1.3682 1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5358 0.4603 2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 2.4860 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 2.2814 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9823 -0.8718 2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5167 0.7335 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4629 4.2339 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5793 0.7087 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 -2.9331 -2.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0948 -1.7240 2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7624 -1.2042 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5752 -2.8778 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3838 -3.7389 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3191 -2.7385 2.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9056 -3.2235 3.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4319 2.7177 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 4.4776 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7068 -0.5058 -3.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 -2.3182 -4.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3909 -0.6052 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8137 0.5527 2.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 1.1562 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9246 2.4102 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.2714 0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 25 1 0 0 0 0 2 11 2 0 0 0 0 3 14 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 13 1 0 0 0 0 9 17 2 0 0 0 0 10 16 2 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 15 21 1 0 0 0 0 15 31 1 0 0 0 0 16 22 1 0 0 0 0 16 32 1 0 0 0 0 17 23 1 0 0 0 0 17 33 1 0 0 0 0 18 24 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 53301261 > 0.8 > 1 5 3 6 4 2 7 > 31 1 -0.43 10 -0.14 11 0.66 12 0.3 13 0.09 14 0.54 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.66 41 0.15 42 0.15 43 0.15 44 0.15 5 0.2 6 0.44 7 0.14 8 -0.14 9 -0.14 > 4.4 > 7 1 2 acceptor 1 3 acceptor 3 12 19 20 hydrophobe 5 5 6 7 8 10 rings 6 4 5 6 9 13 14 rings 6 8 10 15 16 21 22 rings 6 9 13 17 18 23 24 rings > 26 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D500D00000001 > 81.5717 > 35.826 > 10764073 3 15150217160823757904 10906281 52 18412268341730306241 11421498 54 15652173205958984553 11578080 2 17701571478412539736 11582403 64 17981853429309672632 12422481 6 17984444063604474024 12716301 132 18190204328731927523 12788726 201 17750538314649251337 13009979 54 16878799329624322666 133893 2 16700335201134397654 13911987 19 17034964208202036488 13965767 371 17552943005948392777 14022347 108 17755905044296074339 14817 1 13501407841676989436 16945 1 18195253431981580379 17980427 23 15865480419963199061 20600515 1 18192728949310948035 20602899 9 16629658748230023852 20905425 154 17973748035801184517 21285901 2 17764920928206978295 22149856 69 17176321387667611669 22182313 1 18200893806420355981 22907989 373 16967524279025894671 23419403 2 17701567041763842750 23526113 38 17555190055290774070 23559900 14 18264499378004682238 23598288 3 18197478801273511872 238 59 17344624838445033068 2748010 2 18127437620870479895 3052486 1 18041863739488690401 3380486 77 18044947998158573155 376196 1 17840276979407788520 484985 159 17752172133653188954 497634 4 17458333174927123144 6669772 16 18055616331881245318 68419 9 17314257542513489560 9999458 23 17612576835609091560 > 512.48 5.31 3.95 3.07 4.24 1.05 -1.71 3.21 3.32 -3.75 -0.38 2.31 -2.54 2.9 > 1129.231 > 276.2 > 2 5 10 $$$$