10672941 -OEChem-03242316083D 63 68 0 1 0 0 0 0 0999 V2000 1.0466 -0.1250 -0.1565 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3494 -0.9036 0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6836 -1.3939 0.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6254 1.6867 -0.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7633 -1.8899 -0.7819 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 3.7351 -0.8722 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6314 3.0897 -0.6533 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 2.7822 -0.1016 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6925 3.1803 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2895 1.2893 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3836 2.1481 -0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2957 0.3928 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 0.8537 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7147 0.8663 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0289 3.2347 1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6239 -1.0599 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0176 -0.5825 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 2.5717 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0393 -1.4834 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8037 1.5194 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 0.2114 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7587 -2.2881 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3215 -0.8060 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3485 -2.7780 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3668 -2.8888 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6838 -0.4869 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6359 -3.2801 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1642 1.8304 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0103 2.6025 2.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9249 -2.1834 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1012 0.8253 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4606 -2.5485 1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7631 -2.4355 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8755 -3.0989 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9006 4.1508 1.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9861 -3.1672 1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0112 -3.5709 -0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 3.3150 -0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 4.1615 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 3.2950 -1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 -3.6267 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8724 -4.3406 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1061 1.5143 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0092 2.8759 1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1380 2.9486 3.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 -2.4570 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1649 1.0537 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8659 -3.5646 1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7689 -2.4037 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2828 -1.8397 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5906 -1.7249 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2913 -2.2088 -2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1820 -3.4465 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5797 -4.1273 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9014 4.4707 2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6341 4.6030 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5577 -2.5796 2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8470 -4.2297 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0614 -2.9534 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0870 -3.3643 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8731 -4.6512 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6014 -3.2773 -1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6032 3.0873 -0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 24 1 0 0 0 0 3 26 1 0 0 0 0 4 14 2 0 0 0 0 5 16 2 0 0 0 0 6 18 2 0 0 0 0 7 28 1 0 0 0 0 7 63 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 15 29 1 0 0 0 0 15 35 2 0 0 0 0 16 19 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 22 27 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 26 2 0 0 0 0 23 30 1 0 0 0 0 24 34 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 27 2 0 0 0 0 25 41 1 0 0 0 0 26 31 1 0 0 0 0 27 42 1 0 0 0 0 28 31 2 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 34 2 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > 10672941 > 0.8 > 2 1 3 > 41 1 -0.16 10 -0.12 11 -0.12 12 0.01 13 0.08 14 0.54 15 -0.28 16 0.54 17 0.09 18 0.47 19 0.01 2 -0.36 20 0.09 21 0.08 22 0.42 23 0.03 24 0.42 25 -0.15 26 0.08 27 -0.29 28 0.08 29 0.14 3 -0.36 30 -0.18 31 -0.15 34 -0.29 35 -0.3 4 -0.57 41 0.15 42 0.15 46 0.15 47 0.15 5 -0.57 54 0.15 55 0.15 56 0.15 6 -0.57 63 0.45 7 -0.53 8 0.28 9 0.14 > 2.2 > 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 22 32 33 hydrophobe 3 24 36 37 hydrophobe 6 1 11 13 18 20 21 rings 6 10 12 14 16 17 19 rings 6 2 17 19 22 25 27 rings 6 20 21 23 26 28 31 rings 6 3 23 24 26 30 34 rings 6 8 9 10 11 12 13 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 72 > 00A2DB2D00000002 > 111.9942 > 76.263 > 10050765 1 18408884006264044956 10622 236 18409439276309311286 11135926 11 18120363513581795468 11456790 92 18339654412874479283 117089 54 18339088077611868782 11756154 67 18265337201364787358 11763715 3 17969522436854136452 11963148 33 18119804969975571726 12107183 9 18266463101065654705 12107698 1 18409445873722326618 12788726 201 18201731673104589105 13009979 54 18271810081840583184 13140716 1 18342459261918878953 13533116 47 18337953501395470446 13540713 5 18337405854864543412 13560911 43 18334573555871569770 13631057 29 18341052999305417252 14068700 675 18411696582260358242 14117953 113 18122059798009882453 14347332 77 18409163290363965558 14394314 77 18198628924695657745 14395042 24 18339078195133616361 14400156 413 18192980746729216949 14866123 147 18268713814595329969 15001296 14 18336262354223374120 15042514 8 18411136896930182413 15320467 1 18408884018801391098 15361156 5 17896900780508097508 15927050 60 16974210769595596804 16728300 4 18412822491353579063 17492 89 18409729556179767406 17686467 74 18337660955064060290 19301679 30 18342749507229805911 19311894 1 18048030766817337250 19319366 153 17907018735088001436 19841028 212 18261108608425178379 21033648 29 15338550514891771216 21267235 1 18265905824526648085 21792965 20 17914587653897510563 23559900 14 18411125931420239896 3886686 26 17910119001548680046 4073 2 17897728901167900170 4461854 278 18202003261679404646 4616759 239 17841692047236678474 46194498 28 17168980260794084869 50009960 94 18042382704582534594 5104073 3 18344146990175442336 6058803 2 18338254694678683860 > 720.36 15.35 5.82 1.21 0.7 1.25 0.65 -17.73 1.31 -0.09 1.05 -0.26 0.47 -2.76 > 1625.767 > 375.6 > 2 5 10 $$$$