6449793 -OEChem-04252414113D 55 54 0 1 0 0 0 0 0999 V2000 3.4524 -0.4240 -2.0563 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2519 0.3644 2.7277 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3947 2.6107 3.0057 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 0.4658 -0.9652 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1967 0.1340 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 1.9012 -1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0675 -1.2958 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5054 2.2656 -2.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7065 -1.5815 1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 -2.5079 0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 3.0209 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7026 3.2496 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4623 -2.7908 1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 1.7202 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1857 2.1588 -1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 -2.5568 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7161 0.2755 -1.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2276 1.3619 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -3.3885 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4737 -3.5102 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5627 -1.0798 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7632 -2.0411 -1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9912 1.6480 2.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1926 0.3440 -0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2301 0.2586 -0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0472 0.8488 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2914 2.6014 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 2.0307 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8094 -1.4415 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 -2.0161 -0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6115 3.3251 -2.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4618 2.0803 -2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 1.6837 -3.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4203 -0.9497 2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3771 -0.3256 -2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1147 -3.1452 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 3.8720 0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4264 3.0173 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 4.1902 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3983 3.3941 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 -3.8243 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2701 -2.1472 2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9182 1.6226 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3452 0.8629 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6447 2.0256 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6977 -1.5487 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7781 0.4461 -1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1982 0.3172 -2.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7680 1.5006 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4429 -4.1295 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5287 -3.6745 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3662 -4.5055 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1439 -1.2770 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1721 -1.8462 -2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8024 0.3153 3.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 35 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 23 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 2 0 0 0 0 15 45 1 0 0 0 0 16 20 2 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 6449793 > 1.6 > 1 51 27 21 57 22 38 34 43 15 49 82 3 45 14 60 39 69 23 74 26 5 31 80 83 8 71 67 41 44 32 59 66 55 35 24 56 18 65 13 62 37 77 50 53 52 76 25 78 29 10 20 28 42 68 73 40 19 54 7 33 46 64 61 12 81 9 30 72 36 70 2 58 17 63 4 75 79 48 6 84 16 11 47 > 29 1 -0.68 10 -0.29 12 0.14 13 0.28 14 0.06 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.29 23 0.66 3 -0.57 34 0.15 35 0.4 36 0.15 4 0.28 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.15 55 0.5 7 0.14 9 -0.29 > 14 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 8 hydrophobe 3 2 3 23 anion 4 11 12 14 15 hydrophobe > 23 > 0 > 1 > 4 > 0 > 0 > 1 > 1 > 00626A8100000001 > 9.2091 > 35.58 > 10708813 3 18046336440609786622 13761468 95 16090988408563608556 13947920 24 16818006438730670924 14251757 17 18125711541996310897 14289585 56 17325215026620598942 15322687 12 18189031201649599895 20764821 26 16965192571034573206 238 59 17822297864138454076 35225 105 17760981415965593973 463206 1 18408879642075930124 469060 322 16881629545573910155 > 455.72 7.26 5.12 2.7 3.91 1.11 -1.16 0.9 4.36 -2.32 -0.47 -0.03 -1.72 -2.64 > 860.89 > 279.6 > 2 5 10 $$$$