7966806 -OEChem-04172422163D 46 48 0 0 0 0 0 0 0999 V2000 3.4718 -1.1905 1.1759 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0819 -0.4607 -0.9881 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8896 2.0577 -0.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 0.7043 -0.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3709 -0.1608 2.8970 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4766 -2.2714 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0685 -1.6717 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9896 -2.5973 -1.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4945 -3.5226 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1552 0.4878 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8495 1.1320 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8024 0.1752 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 1.7459 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 2.3959 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6133 2.7028 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5669 0.8120 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 0.3035 0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 0.0520 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9485 -0.8585 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7427 0.1911 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1990 -1.4820 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8285 0.6302 -1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2567 -1.0282 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0762 0.0141 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5426 1.7912 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8022 0.0478 1.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1587 -1.5291 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7224 -1.4870 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3713 -2.3720 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0443 -1.6967 -2.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3358 -3.3173 -2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9955 -3.0281 -1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8309 -4.2973 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1687 -3.2892 1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5049 -3.9406 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4875 -0.8075 -1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5245 3.1529 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 3.6897 0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9968 1.0046 -1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3472 -2.2963 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6985 1.4436 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2329 -1.4972 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9105 0.3537 -1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4526 0.7343 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6027 2.0344 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1216 2.4166 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 18 2 0 0 0 0 4 20 1 0 0 0 0 5 26 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 7966806 > 0.8 > 1 21 53 44 42 32 73 9 75 34 54 85 39 82 45 66 33 64 70 2 91 61 77 26 27 55 40 4 36 88 90 80 74 94 43 67 22 84 28 20 59 65 50 58 87 25 12 46 76 83 41 56 23 35 63 30 17 89 86 3 68 48 37 57 71 93 11 18 81 6 69 92 29 8 49 16 52 13 47 62 72 5 79 38 24 10 78 19 31 51 15 7 60 14 > 31 1 -0.08 10 0.08 11 0.03 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.18 17 0.11 18 0.33 19 0.04 2 -0.36 20 0.23 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.49 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.56 7 0.28 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 6 8 9 hydrophobe 5 1 4 18 19 20 rings 6 10 11 12 13 14 15 rings 6 19 20 21 22 23 24 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0079905600000001 > 83.1526 > 40.675 > 10299344 5 18335143076565238615 10595046 47 18334577932695983932 11475781 23 11458412519132394130 11524674 6 16845568708404783287 11545043 162 17918267667142799921 117089 54 17900830658568794275 12236239 1 18114185172814269212 12592606 108 18265330785390931319 12760667 363 18339639049238403711 12969540 114 15574717980417600520 13540713 4 18128511921436770297 1361 4 18411136901463487966 13631057 29 18410008844880974307 13673619 4 17988924517536853507 13690498 29 18113892793511154239 13782708 43 17703502289571548503 14251764 30 17988923409198206470 14856354 85 18272937089944212981 14931854 50 17604416518592046187 15082195 135 17460326666717517940 15183329 4 17676483952273188954 15250474 111 18115292389497427586 1577012 14 18187366511286207428 20505436 4 17751359470212101217 21054139 6 18186799171786993386 21196832 93 17678182804616783618 21236236 1 18410013238954355939 21521239 73 17967529074155483226 21795232 338 18271533078204285873 220451 1 18335141943126460528 2303208 19 17489586762449355054 23081809 10 18113617872506733268 23175994 123 16128364957124071136 23522609 53 18193586469396846820 23559900 14 18342163479831586328 25269216 80 18265358220649845934 314173 85 14549015468892492728 335352 9 18410567389390077013 397830 11 17702931652174858496 4015057 19 17241058698625369396 497634 4 18114176432586912373 5104073 3 18202560704624090953 5265222 85 18059856229296207766 58083652 198 14979944862017027682 59755656 520 16443356355336838376 6009941 240 17203053980484430033 6691757 9 18131076996844962241 7495541 125 18131627907224369808 7970288 3 18267857475300240895 8863177 126 17987510579864540230 > 517.22 19.03 2.93 1.5 14.39 0.99 -0.74 10.43 5.12 -7.49 -0.04 0.2 0.29 -1.67 > 1098.891 > 290.7 > 2 5 10 $$$$