10436341 -OEChem-05102419313D 79 83 0 1 0 0 0 0 0999 V2000 5.5140 0.5393 -0.3802 S 0 0 2 0 0 0 0 0 0 0 0 0 5.3552 1.6337 0.5949 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7656 1.0215 -1.1794 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8383 -3.1187 -0.6099 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3761 0.7365 -1.9280 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4253 0.9583 0.1266 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7175 0.1258 -0.5089 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4273 -0.7696 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6322 0.3598 -0.6378 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0671 0.1783 0.1928 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0870 -0.7103 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1402 -1.3027 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5689 -1.2067 1.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0881 -2.0667 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3898 -1.1515 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 2.4764 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5036 0.7306 1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 0.9543 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6685 3.1189 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8997 2.4485 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5475 1.6308 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1968 -0.0334 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0687 0.2535 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8088 -0.6752 -1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8111 0.1908 1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3103 0.8488 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4421 0.1479 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1192 -1.1217 -1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1217 -0.2556 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7757 -0.9119 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7380 0.8103 1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5249 -1.2946 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9117 0.4134 0.1025 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6692 -1.7045 -0.5444 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9990 -1.1030 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6707 -2.1515 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 0.4760 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5384 0.6344 -1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9572 -0.2088 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 -0.4250 -1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6963 -1.7355 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4655 -1.7994 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4544 -1.9289 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6975 -1.5723 2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2873 -0.7254 2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1530 -2.2345 0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5416 -2.9815 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 -1.6720 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7945 -1.5923 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 3.0170 0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 2.6979 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3921 1.1930 2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5337 -0.3313 1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 1.1664 2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6550 4.1849 -0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 3.0749 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9043 2.6445 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7738 2.9450 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 2.3173 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3053 1.6841 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9063 2.0325 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0322 -0.7938 -0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4637 1.0922 -2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3190 -0.8714 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3196 0.6954 1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3448 1.9136 0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6271 -1.6371 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6327 -0.0937 2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7955 -1.2608 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6310 1.9021 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9620 0.5178 2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8441 0.7928 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4434 -1.3619 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2973 -1.5690 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7829 -1.3576 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7398 -3.2211 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9003 -1.8292 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5374 0.7689 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5493 -3.3015 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 22 1 0 0 0 0 3 33 1 0 0 0 0 3 78 1 0 0 0 0 4 34 1 0 0 0 0 4 79 1 0 0 0 0 5 63 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 37 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 15 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 19 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 20 1 0 0 0 0 18 23 2 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 62 1 0 0 0 0 24 28 1 0 0 0 0 24 64 1 0 0 0 0 25 29 2 0 0 0 0 25 65 1 0 0 0 0 26 27 2 0 0 0 0 26 66 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 30 2 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 31 33 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 34 1 0 0 0 0 32 36 2 0 0 0 0 33 35 1 0 0 0 0 33 72 1 0 0 0 0 34 35 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 M END > 10436341 > 1 > 1 8 4 6 9 2 7 5 3 > 42 1 1.23 11 0.09 13 -0.2 14 -0.2 18 -0.28 2 -0.65 20 0.14 22 -0.01 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.14 32 -0.14 33 0.28 34 0.42 36 -0.3 4 -0.68 44 0.1 45 0.1 46 0.1 47 0.1 5 -0.99 62 0.15 63 0.4 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 76 0.15 77 0.15 78 0.4 79 0.4 8 -0.07 9 0.14 > 8.6 > 10 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 5 6 7 9 12 15 rings 6 22 24 25 28 29 30 rings 6 27 31 32 33 34 35 rings 6 6 9 16 18 19 20 rings > 36 > 6 > 0 > 2 > 0 > 0 > 1 > 1 > 009F3EF500000001 > 123.3878 > 50.814 > 10050765 1 18050569543291676743 10076449 9 18407761425849690821 10162869 55 17821447976252365430 10299344 5 18334859415508332939 11135926 11 18341606010583340095 11181472 205 11242236443137137086 12013929 2 18272089362526887801 12013929 94 18343584083683701659 12089408 11 18333454261265088894 12144603 126 18187087218264023177 12522641 126 18115314525759098660 12522641 33 13767922416646400257 12664476 115 18113898261004749164 1361 4 18337391526621626338 13692114 37 18334011718905612762 13740195 50 18060133254486274562 13811026 1 18130792243673717070 13947934 56 17969494914645258284 14118638 360 17676771964216030080 14150022 121 17417819388010716281 14251764 46 17632858616553558766 15247644 1 18410857663711285039 15347591 1 18120089473204042442 15461852 350 17168143416839763524 15510794 2 17775288248418496238 15840311 113 18408887369840505916 16087824 20 18336546028809214541 18335252 98 18341332215013129742 18608769 82 18272368681050305126 19315958 150 15913331295516979148 19841028 212 17603860049522573450 20105231 36 18131355181639412414 21267235 1 18412827980405931972 21792934 111 18342453755449396648 21792961 116 17845935134673019616 21895431 317 18041553617608559314 232437 2 18411138022623401714 24771293 8 18272939285025656033 249057 3 15791738528708643466 335507 130 17676492735253916791 3383291 50 18412265047474338818 3633792 109 16443064980291814924 4017518 198 17775283864228202263 45266715 3 14562807717203298416 4625314 4 18334296499888334812 5219985 9 18259703402484018653 59682541 35 17704069603174461778 6009941 240 16733272334754744243 6081469 158 15430035453327262318 6523845 18 17131829850725842594 9962374 69 18409163346330337700 > 722.12 33.81 2.37 1.18 3.14 0.35 0.07 -14.07 0.06 -3.3 -0.17 1.16 -0.05 -0.15 > 1524.956 > 407.6 > 2 5 10 $$$$