70324085 -OEChem-04192422183D 72 75 0 0 0 0 0 0 0999 V2000 6.4070 -2.2306 0.1605 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3741 3.2879 -0.8858 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9899 -0.6028 -0.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8792 1.0486 1.1795 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0236 -0.6004 1.1614 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 1.3608 0.1498 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2713 -0.7140 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7070 -0.3823 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7694 0.6882 -1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3523 -1.0122 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1028 -0.9000 1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6931 -0.5067 0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8776 -1.2740 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1509 0.6353 1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5634 -0.8814 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1165 0.2774 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 -1.7065 -1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 0.7650 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8506 -2.8847 -0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4729 1.6454 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7569 0.3553 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2189 -4.2002 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9906 -3.1467 -1.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8033 -1.9644 -1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1709 2.1157 -1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 0.8254 0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8382 1.7056 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -1.8780 1.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2258 2.2067 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4998 0.5972 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 1.5569 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8759 0.8161 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1104 2.7354 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3693 1.9947 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2941 -2.6871 2.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4865 2.9542 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0551 -1.3023 -1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0407 -0.3384 0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4543 -0.7434 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8864 1.0460 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4743 1.4502 -0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3871 -2.0922 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7035 -0.5127 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9720 0.4013 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1265 -1.9747 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4633 -0.3919 1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2704 -2.1770 -0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7362 1.2774 2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2232 -2.5802 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 -2.0807 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3502 -1.1243 -1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2481 1.9735 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9713 -0.3241 1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9180 -4.8035 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3183 -4.0492 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9213 -4.7939 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6379 -3.6464 -2.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4793 -2.2086 -2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7653 -3.7701 -1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4258 -2.3917 -2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2259 -0.9816 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9334 -1.8090 -0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0372 2.7966 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2891 0.5085 1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2158 -0.4683 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 0.4610 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5858 0.0923 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5011 3.5321 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4406 2.1670 -0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7334 -3.6763 2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6421 -2.3725 3.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8722 3.8724 -0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 28 1 0 0 0 0 2 29 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 44 1 0 0 0 0 4 14 1 0 0 0 0 4 16 2 0 0 0 0 5 28 1 0 0 0 0 5 30 1 0 0 0 0 5 65 1 0 0 0 0 6 29 1 0 0 0 0 6 31 1 0 0 0 0 6 66 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 52 1 0 0 0 0 21 26 2 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 27 2 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 27 29 1 0 0 0 0 28 35 2 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 67 1 0 0 0 0 33 36 1 0 0 0 0 33 68 1 0 0 0 0 34 36 2 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > 70324085 > 1.2 > 1 66 60 30 18 48 9 64 63 11 55 54 13 71 23 46 27 70 25 42 72 38 20 39 51 49 75 7 4 21 34 41 14 31 16 53 6 40 56 43 47 10 69 73 8 57 45 28 3 37 58 32 52 36 61 35 22 17 65 68 74 62 33 59 19 2 26 12 24 50 44 5 29 67 15 > 52 1 -0.36 10 0.37 11 0.41 12 -0.14 13 -0.15 14 0.16 15 -0.14 16 0.31 17 0.14 19 0.28 2 -0.57 20 -0.15 21 -0.15 25 -0.15 26 -0.15 27 0.09 28 0.18 29 0.54 3 -0.9 30 0.1 31 0.12 32 -0.15 33 -0.15 34 -0.15 35 -0.3 36 -0.15 37 0.1 38 0.1 39 0.1 4 -0.62 40 0.1 41 0.1 44 0.36 47 0.15 48 0.15 5 -0.6 52 0.15 53 0.15 6 -0.55 63 0.15 64 0.15 65 0.4 66 0.37 67 0.15 68 0.15 69 0.15 7 -0.19 70 0.15 71 0.15 72 0.15 8 -0.2 9 -0.2 > 12.6 > 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 4 19 22 23 24 hydrophobe 6 18 20 21 25 26 27 rings 6 30 31 32 33 34 36 rings 6 4 12 13 14 15 16 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 04310F7500000001 > 135.9192 > 60.898 > 10049733 71 18339359639666806543 10533779 47 18189070789054309643 10580692 12 18409729564717454649 10951579 204 16371276723980152469 10981352 41 18342739602808062870 11181472 205 18409175424143098637 11966995 16 17894348852137223559 12522641 33 18335989770034635852 12728208 25 18273219703345759491 13533116 47 18272092695490075128 13553644 42 17969492728808293099 1361 2 18409733967797132418 13617811 41 16081089273033839862 14118638 360 18342184362337022032 14216079 64 18407758127731324571 15328684 2 17346054280791510731 19301679 30 18341334401156978984 19841028 212 18408038520265949083 474113 269 18273494555804074165 4874694 18 18337388339881772482 57359948 33 16732986444762194844 6691757 9 17417262056449335035 9831232 110 17749397000289698307 > 709.2 34.11 3.9 1.45 89.42 1.76 0.14 11.98 -5.7 -12.6 -1.29 -1.09 0.86 0.42 > 1508.92 > 394.4 > 2 5 10 $$$$