21770498 -OEChem-05042415443D 68 74 0 1 0 0 0 0 0999 V2000 -0.3345 -1.4564 1.4059 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 0.1654 2.0833 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0859 -0.8155 0.8055 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3868 2.2030 1.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 1.9604 -1.1712 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7579 -3.0344 0.6128 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9644 -0.3046 -0.2759 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0933 -0.7774 -1.3376 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4838 -0.9498 -0.6310 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3022 -0.1867 1.0887 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8917 0.4349 -0.0062 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1738 -1.2479 -0.2069 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8352 0.8519 1.0610 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6597 0.9956 -0.7238 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7473 -1.0402 -1.6175 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4116 -1.9960 -2.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3854 0.5369 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5349 -1.4583 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8709 -1.8270 -2.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5677 0.4634 -1.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2373 -1.9349 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3099 0.0497 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9753 -1.3565 -1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4627 -0.6428 2.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1925 2.8055 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7093 -0.2623 1.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7437 2.0126 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 1.1918 -2.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4674 0.1583 2.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2398 -1.9926 2.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8664 3.6894 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2793 3.7648 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 0.0090 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8295 1.1386 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9244 -2.2972 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 0.7906 2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.4095 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8044 -1.3163 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2236 -2.1712 -3.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3396 -2.9049 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 -2.5024 -1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4547 -0.8753 -2.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 -2.8278 -2.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 -1.3483 -3.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2334 0.7377 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3591 0.0774 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6501 -1.6253 -1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1589 -2.0874 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1813 0.1248 2.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7796 -0.1983 1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4728 -1.3233 1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1344 2.4246 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5988 2.6407 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7943 2.1112 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9489 2.2604 -2.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7645 0.7356 -3.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6515 1.1362 2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0889 0.3454 3.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4342 -0.3525 2.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 -2.6684 2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1908 -2.5155 2.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 -1.8644 3.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6068 3.0984 -1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4053 4.3031 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4082 4.3455 -1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 3.2517 1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8509 4.2058 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 4.5681 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 21 1 0 0 0 0 2 10 1 0 0 0 0 2 24 1 0 0 0 0 3 12 1 0 0 0 0 3 24 1 0 0 0 0 4 13 1 0 0 0 0 4 25 1 0 0 0 0 5 14 1 0 0 0 0 5 25 1 0 0 0 0 6 21 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 20 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 18 23 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 28 2 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 M END > 21770498 > 0.8 > 1 > 19 1 -0.43 10 0.56 12 0.28 13 0.28 14 0.42 15 0.14 2 -0.56 20 -0.28 21 0.66 24 0.56 25 0.56 28 -0.3 3 -0.56 4 -0.56 5 -0.56 55 0.15 56 0.15 6 -0.57 9 0.06 > 2.6 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 17 26 27 hydrophobe 3 24 29 30 hydrophobe 3 25 31 32 hydrophobe 6 2 3 7 10 12 24 rings 6 9 11 17 18 22 23 rings 7 4 5 7 10 13 14 25 rings 8 1 7 8 9 10 11 13 21 rings 8 7 8 12 14 15 16 19 20 rings > 32 > 8 > 1 > 0 > 0 > 0 > 1 > 1 > 014C310200000001 > 151.9293 > 66.405 > 10165383 225 16617609998907317712 10863032 1 18191610694245626750 10948715 1 17533245130339731382 11578080 2 16701472276303331177 12156800 1 17470164756774872358 12553582 1 18342192063149768421 12654903 92 18201170892151616701 12788726 201 18193292796844280204 131258 43 17824550660670090826 13140716 1 18054528055502930145 13224815 77 18131635616584976127 133893 2 18118111696578028797 13583140 156 17095818714664978215 13965767 371 17769657495428955825 14142880 1 15764371761892789690 14856354 85 18190713437703970442 15219462 58 17822299054176464601 15238133 3 17969496001583545405 1601671 61 18054248548201717441 16945 1 18192723447204529671 17492 54 18264790876849935061 17980427 23 18055889203648013737 18981168 100 15285907135056548747 19765921 60 17460337631178173804 20600515 1 18411407428013744706 20691752 17 18342175518993590851 20905425 154 17617371123039439075 21033648 29 17487618525140716289 21330990 113 17631999897719090714 22149856 69 17417540237434270415 23419403 2 16665937121572409704 23559900 14 17417810587321330738 238 59 17766563825863560605 2748010 2 17418373631548086231 3052486 1 18266734684854196541 3380486 77 18191280785223516075 35225 105 17254513177658837184 394222 165 17762601190056993297 469060 322 14545023210611946297 484985 159 16745312854256473762 57527306 92 16961604482373329709 5845 1 15725013299956876378 5895379 119 18202003222422480233 > 623.33 5.89 3.31 2.81 4.08 2.7 -0.7 -0.7 -0.44 0.35 0.76 -3.07 -0.93 -0.55 > 1397.029 > 321.2 > 2 5 10 $$$$