17141525 -OEChem-04162410163D 56 58 0 1 0 0 0 0 0999 V2000 3.9408 1.9257 0.3084 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 2.9355 -1.2561 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.0501 -0.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0504 -2.9782 0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7857 0.4707 0.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6062 -0.7988 0.8326 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7218 0.5372 0.0800 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5124 1.2666 -0.2708 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7961 -0.3764 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4954 -1.1519 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8948 0.8771 0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3098 -0.2400 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7418 1.8568 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4408 1.1236 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9376 -0.6239 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0882 0.4552 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4548 -1.9707 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 1.5285 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4938 -0.1351 -0.6303 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8479 -0.6363 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6667 0.8910 -1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 -3.3605 -1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4269 0.3985 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7024 -1.6650 0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6419 0.2506 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 0.1717 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7946 -0.8449 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6669 1.5678 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 -0.9187 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 1.4939 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6553 -1.0317 -0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8395 -0.0765 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3630 -1.8995 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5806 -1.6886 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8515 1.3828 0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8791 0.5739 1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7110 2.6104 1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9259 2.3802 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 -0.3528 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9498 -0.9951 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4330 0.2055 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4167 -1.0775 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0962 1.9815 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1773 1.7870 -1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6945 1.2182 -2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2427 0.4793 -2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1184 -2.5270 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6885 -2.0245 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2098 -1.2373 1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4057 -3.9567 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5247 -3.8482 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 -3.2563 -1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3700 -1.7658 0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1545 2.5388 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9274 -1.8965 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7237 2.4295 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 18 2 0 0 0 0 3 17 1 0 0 0 0 3 22 1 0 0 0 0 4 17 2 0 0 0 0 5 19 1 0 0 0 0 5 23 1 0 0 0 0 6 26 2 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 39 1 0 0 0 0 8 18 1 0 0 0 0 8 26 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 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 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 17141525 > 1 > 1 24 85 56 55 96 71 44 75 19 51 32 66 86 98 67 82 68 95 84 65 14 41 78 34 76 43 61 81 25 87 97 58 37 38 72 83 64 89 15 53 4 63 42 26 39 36 80 62 2 94 40 50 90 21 54 9 92 91 20 73 57 5 52 3 30 46 45 69 29 49 18 16 93 79 77 11 23 47 35 22 27 6 74 31 7 17 48 59 13 12 8 28 60 70 88 10 33 > 31 1 -0.08 10 0.18 12 -0.18 13 0.18 14 -0.14 15 -0.09 16 0.1 17 0.81 18 0.5 19 0.28 2 -0.38 22 0.28 23 0.08 25 0.09 26 0.54 27 -0.15 28 -0.15 29 -0.15 3 -0.43 30 -0.15 39 0.37 4 -0.57 43 0.37 5 -0.36 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.57 7 -0.49 8 -0.49 > 10.8 > 10 1 2 acceptor 1 24 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 12 14 15 16 rings 6 23 25 27 28 29 30 rings 6 9 10 11 12 13 14 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 11 > 01058F1500000001 > 89.9257 > 50.839 > 10165383 225 18271804662467672376 10299344 5 17846779611543334939 10411042 1 17908989808520961478 10595046 47 18202284654612697729 11315181 36 18412547626573954489 11719270 70 18342737404127672434 11828532 37 16878802615770046193 12202916 173 18186801374588414402 12516196 113 18412545405759578416 12838862 33 18340752806902934968 13402501 40 18407761426614276696 13533116 47 18202281386100309393 1361 2 18411700971854370466 13811026 1 18335142003050384995 14117953 113 18408890637956696828 14118638 360 18272654511208022841 14251764 18 18202565081359152425 14251764 46 18260828215953708072 1454969 45 18412263948041338780 15183329 4 18407759218399849585 15439362 3 15721104888640119020 1577012 14 18272655593845970601 15840311 113 18187650237168971684 15849732 13 18409728477990047669 15927050 60 17765717215450014212 16120349 18 18340203085233235056 16990366 60 17838063607183952718 18335252 98 18411141355549691723 18365409 1 18058727051696959095 20771845 140 16415474906080357238 21150785 3 17917709110988407969 21197605 99 18412547604571830838 22224240 67 18201434796791431632 23559900 14 18339357590877313385 249057 3 18186802521697538105 335352 9 18413394229405712478 34797466 226 17418381298207101732 3633792 109 18411981321808028177 4073 2 18188215393860039266 4325135 7 18273213101632520991 45266715 3 17822292353584897938 59521120 56 16558457703773220823 6004065 56 18409450310059208769 6081469 158 18040432158132559614 99344 41 18412826872441298847 9962374 69 18337105787200592403 > 591.65 26.85 2.74 0.98 30 1.08 -0.26 2.32 1.3 -2.85 -0.75 0.97 -0.08 1.34 > 1223.737 > 340.5 > 2 5 10 $$$$