8225 -OEChem-05072422203D 60 63 0 1 0 0 0 0 0999 V2000 5.0152 0.8511 0.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7804 -0.5294 -0.3277 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8823 -0.0435 -0.6112 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7075 1.1106 1.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6264 0.2756 0.0105 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9601 -1.1075 -0.1317 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4511 -1.0479 0.1041 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1848 -0.1131 -0.9694 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0955 -0.1324 -0.2115 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0438 1.1989 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8198 -2.0086 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 1.2766 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2426 -1.4434 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2116 -2.4241 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 0.9397 1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7053 -0.0775 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6841 -2.3139 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3983 -1.1442 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4588 0.9670 -1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 -1.1133 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3451 0.5266 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8530 0.9805 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5246 -0.0569 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1885 1.6756 0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6743 1.3713 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3873 0.5955 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8983 0.5468 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5083 1.2403 1.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 -1.4641 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2519 -0.6469 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 -0.5629 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2669 -0.3291 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3177 0.8299 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4688 2.2065 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7692 -3.0568 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 -1.9594 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2078 1.8494 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1701 1.8579 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7093 -1.2919 1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8638 -2.1604 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2754 -3.1414 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1199 -2.8247 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 1.9138 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4091 1.1188 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 0.3370 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7616 -2.2057 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 -3.2488 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9779 1.7897 -1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3323 -1.9258 0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4063 1.8053 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9650 2.5590 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9148 1.8769 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9798 1.1703 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2576 2.2197 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9281 0.4919 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2093 -0.5029 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2464 1.0364 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2146 2.2945 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6006 1.1904 1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1807 0.7684 2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 21 2 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 19 22 2 0 0 0 0 19 48 1 0 0 0 0 20 23 2 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 M END > 8225 > 0.8 > 1 13 29 23 8 26 14 18 12 30 5 27 32 19 11 28 17 3 2 15 31 10 25 9 22 20 7 24 21 16 4 6 > 20 1 -0.43 16 -0.14 17 0.14 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.66 22 -0.15 23 0.08 24 0.06 26 0.66 27 0.06 3 -0.23 4 -0.57 48 0.15 49 0.15 50 0.15 8 0.14 9 0.28 > 7.4 > 8 1 2 acceptor 1 25 hydrophobe 1 28 hydrophobe 1 4 acceptor 5 5 6 9 11 13 rings 6 16 18 19 20 22 23 rings 6 5 6 7 8 10 12 rings 6 7 8 14 16 17 18 rings > 28 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 0000202100000001 > 82.3743 > 40.695 > 10 15 17749387074794174872 10165383 225 18411135844225500835 106641 1 18333736828076122291 10670039 82 14333136239446218483 11135609 99 13768223717603501641 11181472 205 16558483980087211586 11578080 2 18056470883953605432 12035758 1 17749115491322293283 12236239 1 18060697290644577855 12788726 201 17988357070874207392 12838862 33 18115567336017813981 13073987 5 17604421886609400549 13533116 47 18129940079002118570 13540713 5 17535199052596714007 14251764 18 18408321103422979191 14341114 176 18187083919148715623 14394314 77 18342463591383869617 14617045 38 18260266339425664534 14849402 71 18341331175557659145 15131766 46 15695718260740677144 15183329 4 11455890235896303991 15461852 350 16845566540047782525 15690457 1 12251902611482717712 15706992 2 17988374732127725521 1577012 14 18202278092092722663 15840311 113 18412268354773249612 18608769 82 18260829340897613987 2026 5 10737821186118619960 20505436 4 17847057766711533727 21033648 29 18200299048482518290 21130935 74 18412261740017568722 21267235 1 18042124276252361246 21521721 280 18411415146850852856 21781055 127 18196679356850348484 22224240 67 18333450945983190651 23559900 14 18340194315120649488 23576562 1 13901325123020152448 24771293 8 18410291428080612669 3178227 256 17894353280258665304 335352 9 18261390087326857254 350125 39 18334573555317129357 3545911 37 18261107474320923822 3633792 109 16271658805945474686 4093350 32 17847063260058737230 4340502 62 15864068763286797546 44280117 145 17985542497106288606 465052 167 17022627451235087071 5104073 3 17750787753528477225 5385378 56 18337392647333731986 5758199 1 18411699889400922299 59682541 35 17894917343162283761 59755656 520 18273208708118581727 6081469 158 13686303461019181704 6328613 192 18342176708836766496 9953998 17 18114185250819499907 > 552.75 21.94 1.98 1.24 2.71 0.94 0.13 -12.56 9.27 -0.87 0.27 1.48 -0.48 -0.46 > 1177.266 > 304.7 > 2 5 10 $$$$