18397788 -OEChem-04252405553D 100103 0 1 0 0 0 0 0999 V2000 -1.3490 -2.1000 1.3328 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5164 0.5479 1.6013 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3106 0.6479 -3.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9477 -3.3826 0.2751 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0823 3.0679 -0.3607 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8502 -0.8552 1.9135 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5921 -2.9488 2.2518 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7715 -1.9690 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4358 1.3966 1.1187 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9388 -2.2779 -1.1595 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2026 2.0890 -0.2838 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8937 1.2611 -1.4182 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0624 0.3588 -0.9509 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0662 1.1659 -0.0857 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3116 0.3163 0.3958 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2883 1.6252 -0.3339 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8491 1.8434 1.0990 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3753 1.9645 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9536 -0.4334 -0.8180 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7700 0.4679 -2.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7744 -0.3138 -2.1423 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5016 1.2366 -1.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 -1.2014 -1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9247 -0.7274 1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 3.5936 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 2.6192 0.1673 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1077 -1.3757 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3563 1.3089 0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0914 -1.6197 1.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7745 -2.3252 0.7525 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7657 2.0702 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 3.0138 1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8271 3.0801 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2391 2.5417 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6866 0.6737 1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5404 -0.7681 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0083 -0.8531 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0361 -3.0742 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3703 -2.4133 -2.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3335 -2.9193 -1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7591 -2.3010 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8215 -3.0313 1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2913 1.9611 -2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6446 -0.4505 -0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4774 1.9364 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 0.7047 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 2.5562 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7650 1.6763 2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6494 3.0213 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3987 0.3221 -1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9325 0.3870 -3.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7037 -0.5488 -1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0617 -0.9271 -2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3798 0.6017 -1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 2.1159 -2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4236 -1.6381 -2.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4836 -2.0323 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 -0.2334 2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 -1.3691 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 3.8424 -1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 3.8577 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9911 4.2656 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 3.5290 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9706 -0.7653 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4306 -1.9575 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 2.0874 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9854 1.8072 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2958 0.8242 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7081 -2.3620 2.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8284 -1.0186 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7017 -2.7928 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 0.4589 2.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9946 1.7769 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8387 1.1568 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7131 0.1640 -3.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8104 3.6157 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1457 3.6568 1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8872 2.1327 2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7439 3.9985 -0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7320 3.3547 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7850 -3.9885 1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7013 1.0760 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0361 0.6861 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4355 1.1961 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5389 -1.2074 0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9095 -1.2814 1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7054 -0.3527 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0383 -0.3681 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8180 -4.0380 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5943 -3.2858 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0740 -1.9342 -3.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2692 -3.4751 -2.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4038 -1.9070 -2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2594 -3.8985 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0190 -2.2763 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6717 -3.0637 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9534 -1.3292 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2195 -2.0994 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3030 -3.1990 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -4.0007 0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 42 1 0 0 0 0 2 17 1 0 0 0 0 2 72 1 0 0 0 0 3 21 1 0 0 0 0 3 75 1 0 0 0 0 4 30 1 0 0 0 0 4 81 1 0 0 0 0 5 34 2 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 82 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 15 28 1 0 0 0 0 16 22 1 0 0 0 0 16 26 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 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 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 29 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 26 63 1 0 0 0 0 27 30 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 30 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 31 33 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 34 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 35 36 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 36 37 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 38 41 1 0 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0 39 91 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 40 96 1 0 0 0 0 41 42 1 0 0 0 0 41 97 1 0 0 0 0 41 98 1 0 0 0 0 42 99 1 0 0 0 0 42100 1 0 0 0 0 M CHG 2 6 -1 10 1 M END > 18397788 > 2 > 1 6 18 44 81 43 15 12 36 79 10 78 93 76 62 77 63 67 48 66 47 85 2 19 26 53 86 31 68 90 57 28 5 72 9 52 23 61 40 69 82 34 16 46 89 84 27 21 41 4 50 71 91 24 14 80 32 75 38 54 20 92 11 49 56 74 88 30 25 58 37 45 3 60 33 73 70 8 87 51 83 7 29 64 55 59 35 17 13 42 22 39 65 > 25 1 1.34 10 -1.01 17 0.28 2 -0.68 21 0.28 3 -0.68 30 0.28 33 0.06 34 0.57 35 0.3 37 0.5 38 0.5 39 0.5 4 -0.68 40 0.5 42 0.11 5 -0.57 6 -0.82 7 -0.82 72 0.4 75 0.4 8 -0.82 81 0.4 82 0.37 9 -0.73 > 15.2 > 18 1 10 cation 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 32 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 4 1 6 7 8 anion 5 11 12 16 20 22 rings 6 11 12 13 14 17 18 rings 6 13 14 15 19 21 23 rings 6 15 19 24 27 29 30 rings > 42 > 6 > 5 > 0 > 0 > 0 > 1 > 2 > 0118BA5C00000001 > 146.4475 > 91.547 > 11136131 41 17695336367448063161 11513181 2 18340486647922864647 11828532 37 17976259368537530103 11963148 33 18265049133471014610 12128747 34 18342455958482250064 12373685 5 18114465647728166668 12633046 712 17169006610581994705 13782708 43 18201999949546228257 13811026 1 18131349713628677029 14068700 675 18411982472584930873 14295343 760 18202847642867552538 14747282 305 17751356183818334179 15183329 4 17967531306858099151 15351334 14 14708362277252200638 17627616 140 18261387785926292275 19958102 18 17968092057808960911 21223535 225 18411697674062844351 21814621 53 16414648038243060865 21987440 362 17978802203751028109 24893992 56 18261113037469850899 3459 83 18260547853104547323 397830 11 17988636419668357544 469060 322 12823301174013672089 5085150 59 18340770351786739207 57816373 69 18189337862805209182 > 817.14 20.14 4.57 2.18 4.43 0.06 -0.76 12.39 -0.26 4.9 0.74 -0.95 0.7 -2.19 > 1663.956 > 479.1 > 2 5 10 $$$$