5354 -OEChem-05092407253D 58 58 0 1 0 0 0 0 0999 V2000 6.9104 0.2026 0.4895 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8103 -2.3358 1.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2002 -1.0863 -0.4269 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1503 -0.5457 -0.3617 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6569 0.4518 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 -0.6257 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0718 -0.1196 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1894 -0.0470 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -1.6856 -0.0701 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1695 0.9133 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5842 0.3458 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4385 0.1656 -1.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5844 -1.2159 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6781 1.3632 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 -0.2440 1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5779 -1.7545 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0870 0.8144 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 0.1890 1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8976 -1.3214 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2237 -0.3496 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7553 1.9747 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9456 2.7246 0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6510 2.1862 -1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2071 0.1806 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5355 1.2718 -0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5131 0.8741 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7167 -1.4344 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 -1.0636 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2128 -0.5315 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1842 -0.9549 0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1139 0.7680 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0380 0.3809 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0802 -2.4434 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0402 1.3098 1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0505 1.7591 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 -1.8236 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6923 -0.5250 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7257 -0.0136 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4526 0.5787 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2351 1.0084 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -0.5228 -2.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5646 2.2431 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5503 1.7072 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1554 0.1779 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3384 -2.5116 -1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4989 -2.9944 1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8261 1.5812 0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2634 0.4964 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2497 -0.0458 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4623 0.9364 1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6582 -1.7520 -1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8530 2.3729 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8934 2.3923 0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8531 3.7991 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0040 2.5942 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5358 1.8115 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5633 3.2545 -1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7662 1.6951 -1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 9 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 36 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 24 1 0 0 0 0 5 6 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 10 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 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 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 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 16 19 2 0 0 0 0 16 45 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 M END > 5354 > 1.4 > 1 44 11 40 30 41 46 45 60 31 20 2 6 5 4 14 13 15 3 37 12 61 48 24 29 39 22 52 59 21 53 50 25 19 49 34 58 38 23 36 43 16 35 7 32 51 8 56 28 17 62 47 54 42 18 26 55 9 27 10 33 57 > 19 1 -0.33 13 -0.14 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.68 20 0.1 21 0.23 3 -0.9 36 0.36 4 0.27 44 0.15 45 0.15 46 0.4 50 0.15 51 0.15 8 0.27 9 0.42 > 12 > 9 1 17 hydrophobe 1 2 acceptor 1 2 donor 1 3 cation 1 3 donor 3 10 11 14 hydrophobe 3 21 22 23 hydrophobe 3 5 6 7 hydrophobe 6 13 15 16 18 19 20 rings > 23 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 000014EA00000001 > 30.3077 > 45.685 > 10 15 18114180839481755265 10162869 55 17894349991669510047 106641 1 17168144546199909961 11211813 74 18130787880145830080 11315181 36 18060140930547621035 11638347 137 16370720401208474730 12089408 11 17988923341718069159 12592606 108 9079121063614905205 12838862 33 17022615382925780523 12838863 1 11599186287973959508 13885169 127 11530481117836617119 14026016 60 14620249502973064788 14216079 64 9511463320622644368 14251757 52 18410012152301353768 14251764 46 17821731607054914083 14428016 248 17846785092676336473 14617042 71 18411703209638132017 15183329 4 15698004032727333666 15461852 350 17418088854743624383 155225 1 18343018913253203112 15690457 1 10737282450425090368 15706992 2 18409737282588659977 15773216 30 14692024517763385677 15840311 113 18409735049469157436 16120349 18 18408602582826786005 2026 5 8430052952696437800 20771845 140 14996275929752066112 20771845 171 16773807965616512630 20812841 46 18260824887886596058 21095086 128 9439399126174836001 21095123 145 16988841714641948903 21304304 249 8214149568817709872 21792934 111 15719108068017460861 22224240 67 17821445763975267875 23576562 1 15194701554922053697 24771293 8 18187924023025087829 28498 318 10231756686972339387 33684 2 11674884386590588947 34797466 226 18202285762371550790 3711267 37 17988652904106463041 4073 2 18411139156152539163 4325135 7 16272205272378740465 4340502 62 15936404551215421482 5283156 175 8790886281143122533 54076057 255 17988920089504738744 5758199 1 18334294262838244555 58260988 393 16226035666362924380 59682541 35 17749393668038427401 59682541 52 16701751484307364948 59755656 215 12967138207149008276 6438161 24 7925913673374351513 67123 10 18272650139727750799 > 466.33 32.73 2.14 1.07 82.07 0.61 0.18 24.96 -3.61 -4.85 -0.02 -1.39 0.09 -0.3 > 892.002 > 287.8 > 2 5 10 $$$$