103544 -OEChem-03282418083D 32 32 0 1 0 0 0 0 0999 V2000 2.1992 0.2350 0.6181 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 0.0425 -0.0099 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2205 0.3294 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2651 0.0305 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -1.3823 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6155 0.1975 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6259 0.2349 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2285 1.3058 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2574 -1.0293 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7593 0.0474 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5174 1.1840 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5463 -1.1511 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1763 -0.0444 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 0.7469 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0984 1.3431 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1178 -0.3415 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 1.1772 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2817 -0.9900 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 0.7230 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1652 -1.6134 -0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0485 -2.1283 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 -1.5433 -1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6912 1.2441 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7546 -0.4735 1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7225 2.2658 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7807 -1.8963 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7505 -0.9635 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6798 0.7633 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7250 0.2019 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0077 2.0455 -1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0601 -2.1071 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1799 -0.1391 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 9 12 2 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 M END > 103544 > 0.6 > 2 47 52 42 35 31 12 38 50 37 58 13 51 27 14 1 28 54 10 20 63 32 3 40 25 23 8 60 6 56 4 48 5 19 33 18 53 7 46 43 64 11 16 30 39 26 15 34 45 9 29 44 24 17 36 41 59 22 49 62 61 57 21 55 > 16 1 -0.9 11 -0.15 12 -0.15 13 -0.15 17 0.36 2 0.27 25 0.15 26 0.15 3 0.14 30 0.15 31 0.15 32 0.15 4 0.27 6 -0.14 8 -0.15 9 -0.15 > 5 > 4 1 1 cation 1 1 donor 1 10 hydrophobe 6 6 8 9 11 12 13 rings > 13 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0001947800000002 > 17.9103 > 20.297 > 10014705 185 17821444642883159069 10680689 15 18334863830729237338 13690532 89 17918277545820755586 14123238 8 14261351362698452120 14251718 22 18409732893828058460 15048467 5 15647055975990939740 17834072 33 17894632586851553638 17834076 25 16298105389219313608 17870717 6 18342186552448069982 19489759 90 18260545624016241216 200 152 17060618893066923761 20201158 50 18272367568790698043 20279233 1 18272938214856060998 20300324 65 18260830410159685309 20645477 56 18334575694802024037 20645477 70 18059580123071243806 20871999 31 18335689543299334965 21061003 4 17632016446349460449 23402539 116 18113893871020385519 23402655 69 18271237210581338237 23557571 272 18411142411404849197 23559900 14 18412538843007040544 265663 24 18113333111674442890 449060 50 13912325677090089720 573450 72 18040984125358642208 > 262.55 10.44 1.21 0.89 12.68 0.1 -0.04 -0.71 2.39 -1.09 0.11 0.03 -0.02 0.36 > 518.64 > 157.6 > 2 5 10 $$$$