56840936 -OEChem-04262416563D 72 73 0 1 0 0 0 0 0999 V2000 0.0199 -0.7820 2.5924 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 0.0215 4.3392 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 2.1540 -0.3065 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7673 -1.1780 0.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 0.5610 -2.3782 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 3.6648 -1.2474 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4635 -4.3018 0.5993 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9156 -1.1276 -1.9372 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6327 1.0899 -1.1792 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 -1.5908 -0.1367 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5538 0.1169 -0.5371 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9884 -2.1661 -0.2034 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2988 -0.1975 -1.3098 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8006 0.0013 -1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1431 1.4105 -0.8616 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2768 1.7278 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9721 -1.0322 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5146 -1.3451 -1.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1009 0.8686 -2.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1641 3.0952 -0.3499 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9866 2.8202 -1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2035 -2.5930 0.8020 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4114 1.3700 -1.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1237 2.5380 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5323 0.9344 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8561 1.4368 1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 -2.1393 2.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 3.0418 0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1544 -3.1393 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0027 -1.0627 -1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 -2.2991 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5754 2.5572 2.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 2.5627 3.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9716 1.1935 3.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 -3.4427 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4508 -4.7693 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8986 -0.7138 -2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2065 0.5220 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5092 1.3624 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5343 2.7924 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0844 1.8030 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1066 -1.9407 -2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5816 -1.1946 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4521 -1.9441 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6864 0.4269 -3.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6910 1.8780 -2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1821 0.9748 -2.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2181 4.1221 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3812 3.0577 -2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8692 3.4701 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9142 -3.4273 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 -1.4253 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7985 1.0655 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3810 1.2865 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -0.1345 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 1.7761 2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9379 1.9688 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 0.3688 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8309 0.0964 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1534 -1.8362 2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 -2.9834 2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9827 3.4757 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 -1.2286 -0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 2.1741 2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8281 2.9910 4.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 3.2417 3.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 0.7418 2.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6674 1.3402 4.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 -3.4422 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6182 -5.1261 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2327 -5.4909 -0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4360 -4.9121 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 34 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 17 2 0 0 0 0 5 23 2 0 0 0 0 6 24 2 0 0 0 0 7 29 2 0 0 0 0 8 30 2 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 9 41 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 10 52 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 59 1 0 0 0 0 12 29 1 0 0 0 0 12 31 1 0 0 0 0 12 63 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 15 39 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 40 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 27 1 0 0 0 0 22 29 1 0 0 0 0 22 51 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 32 2 0 0 0 0 28 62 1 0 0 0 0 30 31 1 0 0 0 0 31 35 2 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > 56840936 > 0.8 > 4 3 2 5 1 > 37 1 -0.23 10 -0.73 11 -0.73 12 -0.54 13 0.36 15 0.36 17 0.57 2 -0.23 20 0.42 21 0.06 22 0.36 23 0.57 24 0.66 27 0.23 28 -0.29 29 0.57 3 -0.43 30 0.62 31 0.12 32 -0.29 33 0.14 34 0.23 35 -0.29 36 0.14 4 -0.57 41 0.37 5 -0.57 52 0.37 59 0.37 6 -0.57 62 0.15 63 0.37 64 0.15 69 0.15 7 -0.57 8 -0.57 9 -0.73 > 4.6 > 12 1 10 donor 1 11 donor 1 12 donor 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 14 18 19 hydrophobe 3 16 25 26 hydrophobe > 36 > 3 > 1 > 2 > 0 > 0 > 1 > 144 > 036352E800000004 > 97.8674 > 60.909 > 10032420 55 16917071113917284552 10816530 90 17609468568705944125 11421498 54 17346600785177978598 12156800 1 17323199681777717746 12522641 24 17700132390725251723 12539773 59 17487082005809171315 13402501 40 18262794185192451164 13615921 28 16334736945774587336 13636023 20 18129084770930651855 14251757 17 18260824908549166029 19930381 70 18408601465897912351 20764821 26 18193010231404454722 20775438 99 17253657808978125501 21795232 40 17624129803888874072 3027735 51 18412546491890250321 345986 75 17703781484305590813 35225 105 16842794567200441377 469060 322 18190202172563529256 4742675 86 18341625793349852410 50150288 127 17058956371414421848 > 693.42 8.3 5.31 3.62 1.39 3.11 4.42 0.45 -6.3 -3.61 0.2 3.18 -1.8 -0.07 > 1382.616 > 408.5 > 2 5 10 $$$$