6453891 -OEChem-12282220043D 50 52 0 1 0 0 0 0 0999 V2000 -0.2107 -2.0012 0.4599 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0211 2.6982 -0.8183 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3836 -0.9070 0.1572 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7314 0.3358 -0.4965 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5283 -2.1696 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8510 -0.9916 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2696 0.3899 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6307 0.2325 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5587 1.5703 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8647 1.5281 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3836 -0.7725 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1114 -3.3850 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3782 -2.5458 -1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4956 1.5606 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7354 -0.7395 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6531 2.7725 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4645 0.4408 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8468 1.5887 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9061 0.4675 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8246 0.1122 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2973 0.1034 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1966 -0.2885 -0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3777 -0.7503 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 0.2251 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3398 -1.8900 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9138 -1.0437 -1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9113 0.0741 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5625 0.3078 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1202 2.5566 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 -3.1599 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 -3.7115 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 -4.2345 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3468 -2.7345 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -1.7720 -2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7670 -3.4503 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2188 -1.6476 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0690 2.7298 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4790 2.8730 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0411 3.6780 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4284 2.5002 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1702 1.4594 1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0813 -0.2294 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 3.3823 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6746 0.8306 -1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5509 -0.8743 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5876 1.0959 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4498 -0.6022 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0906 0.4144 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9530 -1.2918 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2448 -0.2867 -0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 24 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 29 1 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 15 17 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 18 2 0 0 0 0 17 19 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > 6453891 > 0.6 > 1 5 6 2 8 7 4 3 > 19 1 -0.36 10 -0.28 11 0.08 14 0.08 15 -0.15 16 0.14 17 -0.14 18 -0.15 19 0.14 2 -0.53 29 0.15 36 0.15 4 0.28 40 0.15 43 0.45 5 0.28 7 -0.14 8 0.14 9 -0.29 > 3.8 > 7 1 1 acceptor 1 2 donor 1 22 hydrophobe 3 5 12 13 hydrophobe 6 1 3 4 5 7 11 rings 6 3 4 6 8 9 10 rings 6 7 11 14 15 17 18 rings > 22 > 2 > 0 > 0 > 0 > 0 > 1 > 9 > 00627A8300000001 > 58.2399 > 35.567 > 10382601 240 18047760291330707377 10411042 1 17977666738556520787 10493431 412 18338516344380930377 10967382 1 18408598146130395483 1100329 8 18409167735639773440 11524674 6 17346875637985214350 11578080 2 17272280529575458259 12011746 2 18336537279184924437 12236239 1 17531247249583506940 12390115 104 18270970042188254457 12403814 3 17385435505869546477 12553582 1 18188754137583092464 12616971 3 17168133534800549120 12643181 29 18342459206596215246 12788726 201 17631452255203381304 13140716 1 18048597316079803803 13544592 145 18130233662087274734 13583140 156 15983683662631071090 13914758 101 14620525471542439112 14790565 3 18193559969564311088 15042514 8 18194120940060002931 15196674 1 18337668616188158243 15685185 35 16517967132399292012 15927050 60 18411135797272011283 1601671 61 18337108973528691112 16945 1 18335708294889334483 17492 89 17977947113715239170 17804303 29 18339921618635014280 19141452 34 18201718500650765606 19591789 44 18121495743932912610 200 152 9655571916029319481 20681677 155 18410008832428491992 20739085 24 17902244320845865025 21033648 29 17845920896903822553 21267235 1 18336550516300738171 21279426 13 18198628726836855966 21421861 104 17824249416048068050 22182313 1 18200894914606879719 23175994 123 17346320431672918760 2334 1 17543909470164902711 23402539 116 18343014493362382452 23557571 272 18342462551926839118 23558518 356 17972038299356249832 23559900 14 18201151144498924144 2748010 2 17903057955054783533 293599 30 18339079289606867608 3004659 81 18335141943970862570 335352 9 18408601491894049679 34934 24 18334572404577208322 350125 39 18409166623949755073 484989 97 18190451861505796615 5104073 3 18337099181557028168 5265222 85 18270689796120439990 559249 180 18412260615146846646 59755656 520 18342451513644714645 6328613 192 18408889559741258436 70251023 43 17767671025203948799 7226269 152 18060140907780925288 > 441.01 11.8 3.03 0.94 21.14 1.03 0.14 -2.87 0.84 -4.16 0.15 0.3 0.29 -0.08 > 930.727 > 247.9 > 2 5 10 $$$$