6374632 -OEChem-05221311383D 50 52 0 0 0 0 0 0 0999 V2000 4.7613 -1.1695 -0.4862 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7301 -1.9976 0.5193 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5484 0.3145 -0.0259 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5215 1.2058 -0.3287 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3500 1.3419 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6119 0.3409 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5299 1.9737 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4100 -0.2618 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 -0.8712 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4063 0.5303 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2470 2.9959 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 -1.6731 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1058 -0.9951 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7599 -1.8489 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 -1.3359 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8835 0.6846 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2423 -1.8224 -1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4773 -1.3546 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6164 -1.6533 -1.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8514 -1.1854 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 1.1100 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7708 0.0258 0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3573 1.7211 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1143 0.3983 0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7008 2.0937 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5792 1.4322 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7084 0.8383 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6567 2.1291 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2907 -0.4621 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2766 0.8279 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2398 1.1950 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1778 2.4646 -1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7466 0.5627 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7373 -0.8015 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5716 3.8068 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6389 2.5316 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0878 3.4339 0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 -2.8530 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 -2.0713 -2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0487 -1.2411 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0561 -1.7700 -2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4455 -0.9659 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1791 2.1798 -0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 0.6725 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 1.0369 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4478 -0.7535 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6938 2.2474 -1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7966 -0.1094 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0634 2.8981 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6247 1.7237 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 21 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 14 38 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 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 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 6374632 > 0.8 > 1 28 11 8 6 18 9 27 23 12 7 10 21 26 5 2 19 22 4 13 24 15 29 17 16 14 20 3 30 31 25 > 32 1 -0.36 10 0.37 12 0.03 13 0.62 14 -0.18 15 0.08 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.06 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.11 38 0.15 39 0.15 4 -0.51 40 0.15 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 8 0.28 9 0.03 > 7.2 > 7 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 1 4 acceptor 5 3 4 9 10 13 rings 6 12 15 17 18 19 20 rings 6 16 22 23 24 25 26 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 006144E800000001 > 89.8979 > 35.522 > 10 15 18114181930218949128 106641 1 18261117383316943083 11409948 8 18335148639460361379 12236239 1 17240772726902100555 12838862 33 18114169843975496973 13540713 5 15287355243853666162 13668630 136 12103555377708483735 13911987 19 17275108340660273686 14251757 52 18410008841329792848 14849402 71 18272654558326764473 15183329 4 13110969721409351494 1577012 14 18409441510446601138 15840311 113 18334297557431185972 16989713 51 17487891435399485023 1768 4 18342464754992108153 17980427 23 18186802508301518822 18335252 114 17775286054687116288 19302320 297 18187642562305779404 2026 5 8862676694056844536 20511986 3 17385998417701089747 21033648 29 18271794779478639338 21130935 74 17895759478796291267 21150785 3 17703782597176588463 21304304 249 8934999278875770312 21521721 280 18271530809865779050 22224240 67 18186802469699410538 23522609 53 16557925415511996083 23559900 14 18272644658732556401 23576562 1 16271347747033880656 24771293 8 18408603669063160941 3383291 50 8070028861493009620 34797466 226 17917436380496560198 4073 2 18409171016973831594 4169191 19 18343865498446597745 4340502 62 16298392326930682491 5104073 3 15213884721048178642 54039377 194 7853582323096406816 5470011 282 11887947779511364552 5718773 13 8790888484556440272 59682541 35 18041285442873387169 6327066 14 18272931661622145446 636775 72 18409166606158417393 6438161 24 9799692585158522292 > 513.37 25.07 2.62 1.03 26.32 0.72 -0.06 25.85 3.49 2.94 -0.14 0.05 -0.19 1.79 > 1093.362 > 286.3 > 2 5 10 $$$$