70455367 -OEChem-03292402203D 57 57 0 0 0 0 0 0 0999 V2000 9.6038 2.6357 0.1665 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5583 3.6035 -0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0750 0.2778 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3582 -1.0759 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6004 0.1562 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8316 -0.9542 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2663 1.5345 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1228 -2.3139 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7907 1.4109 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 -2.2166 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1937 -0.4907 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6513 -1.9309 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7225 -0.3696 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1639 -2.0309 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5086 2.7620 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2169 1.0806 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1087 -2.1242 1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 -2.2161 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4998 -2.0313 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4365 -2.1231 -1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0195 2.6454 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7398 1.1736 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2510 2.5972 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7658 0.8601 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7497 0.8401 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7005 -1.6768 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6446 -1.6204 1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9350 -0.3894 0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9094 -0.4294 -0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5463 -0.4140 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4871 -0.3431 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9770 2.1109 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9130 2.0898 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4679 -2.9279 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4207 -2.8634 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1412 0.8296 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0721 0.8462 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8089 -0.0040 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 0.0781 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0729 -2.4315 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0326 -2.4982 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1341 -0.8766 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1082 -0.8990 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1313 3.3647 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2700 3.3091 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7599 1.6040 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 1.6014 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 -2.1206 2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 -2.2845 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0549 -1.9570 2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 -2.1209 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2945 2.1393 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4790 3.6387 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4388 2.0777 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0694 0.6793 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 0.6688 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9417 3.5562 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 57 1 0 0 0 0 2 23 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 22 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 18 20 2 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 M END > 70455367 > 1.4 > 1 15 54 38 3 28 46 114 29 6 41 17 92 68 26 102 113 2 31 61 48 76 42 59 14 63 33 87 40 65 25 10 105 93 55 100 112 44 52 101 45 97 110 79 67 106 58 20 50 77 49 108 30 107 82 95 74 57 72 80 43 39 73 94 89 71 12 21 84 88 53 78 27 32 90 75 86 60 36 18 9 104 98 103 51 13 8 91 81 70 109 19 35 69 83 11 4 66 23 22 62 111 37 99 5 7 85 96 47 56 24 64 34 16 > 17 1 -0.65 10 -0.14 12 0.14 14 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 22 0.06 23 0.66 48 0.15 49 0.15 50 0.15 51 0.15 57 0.5 8 0.14 > 14 > 6 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 3 1 2 23 anion 5 11 12 13 16 22 hydrophobe 6 10 14 17 18 19 20 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0433104700000001 > 21.48 > 30.505 > 11135609 201 18260543390981549839 11421887 21 18201729418463504512 11607047 141 17823410497239908730 13383665 225 16127823938381296561 13530399 1 18199473169892181441 14251920 17 18410292507320183373 14359421 15 12103851137694466997 14617042 71 18410858742206531561 15510800 12 10087645939671602516 15840311 113 18334861576014221702 1768 4 18412554206632202547 20609170 45 18338530660835776892 20721686 146 18341897420188197260 20771845 171 17131556011979991254 20982279 24 12031497853192289653 21130990 3 8646776603405286624 21130991 4 10015584990958455949 21304304 249 9511455632826441633 21307412 95 12895067453299422847 21360443 89 10015594887781482756 21585482 111 18410013264951292500 21792965 326 17989212495790942025 23523787 8 16128655267101945462 23523788 1 12901813983701883466 23524908 199 17846507994339794622 24771293 8 18260266373911822207 270888 7 18411138065277889926 33532 11 8862648106890730195 3711267 37 18342470222654748577 406291 66 9079117752147718597 5372103 7 18343866619058047948 54039377 194 9367347041741146521 5718773 13 9223237342833974250 57828716 42 9007059072918011800 57828716 57 13263498295780222520 6327066 14 18343866645213259502 > 461.59 35.76 4.21 0.87 37.25 2.46 0 58.66 0.44 -4.12 0.01 -0.2 -0.55 0.52 > 894.437 > 279.4 > 2 5 10 $$$$