636044 -OEChem-04232422503D 74 80 0 0 0 0 0 0 0999 V2000 -2.2591 0.9427 0.2824 P 0 0 0 0 0 0 0 0 0 0 0 0 2.2593 0.9433 -0.2825 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -0.9843 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -3.9362 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 -3.0771 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 -3.0768 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1714 -1.6812 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1713 -1.6810 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1566 -4.8248 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1565 -4.8278 -1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3191 -0.8910 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3188 -0.8903 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5270 -3.6584 0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 -3.6576 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5675 -1.4860 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 -1.4847 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6717 -2.8716 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 -2.8704 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9900 1.4670 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8843 1.2400 -1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9904 1.4675 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 1.2389 1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8855 1.3672 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 2.4707 -1.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8855 1.3664 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3697 2.4694 1.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4175 1.9675 1.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1139 0.2355 -2.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4184 1.9691 -1.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 0.2335 2.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2111 1.7688 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0836 2.6985 -3.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2111 1.7680 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 2.6959 3.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7431 2.3691 1.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8274 0.4634 -3.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 2.3706 -1.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8263 0.4602 3.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6398 2.2697 0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3123 1.6950 -4.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6405 2.2700 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3112 1.6913 4.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0332 -5.4793 1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2695 -4.2144 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7086 -5.4796 1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0327 -5.4826 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 -4.2192 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 -5.4824 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6444 -4.7392 0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 -4.7383 -0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4954 -0.9498 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4952 -0.9485 -0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6411 -3.3447 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6416 -3.3433 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6052 0.9730 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 3.2658 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 0.9714 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 3.2652 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 2.0530 2.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 -0.7298 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7364 2.0557 -2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 -0.7317 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9105 1.6888 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6822 3.6572 -3.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9102 1.6870 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6816 3.6543 3.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0773 2.7588 2.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0129 -0.3146 -4.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0788 2.7612 -2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0113 -0.3186 4.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6721 2.5815 0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0909 1.8729 -5.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6729 2.5817 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0894 1.8682 5.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 49 1 0 0 0 0 14 18 2 0 0 0 0 14 50 1 0 0 0 0 15 17 1 0 0 0 0 15 51 1 0 0 0 0 16 18 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 19 23 2 0 0 0 0 19 27 1 0 0 0 0 20 24 2 0 0 0 0 20 28 1 0 0 0 0 21 25 2 0 0 0 0 21 29 1 0 0 0 0 22 26 2 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 23 55 1 0 0 0 0 24 32 1 0 0 0 0 24 56 1 0 0 0 0 25 33 1 0 0 0 0 25 57 1 0 0 0 0 26 34 1 0 0 0 0 26 58 1 0 0 0 0 27 35 2 0 0 0 0 27 59 1 0 0 0 0 28 36 2 0 0 0 0 28 60 1 0 0 0 0 29 37 2 0 0 0 0 29 61 1 0 0 0 0 30 38 2 0 0 0 0 30 62 1 0 0 0 0 31 39 2 0 0 0 0 31 63 1 0 0 0 0 32 40 2 0 0 0 0 32 64 1 0 0 0 0 33 41 2 0 0 0 0 33 65 1 0 0 0 0 34 42 2 0 0 0 0 34 66 1 0 0 0 0 35 39 1 0 0 0 0 35 67 1 0 0 0 0 36 40 1 0 0 0 0 36 68 1 0 0 0 0 37 41 1 0 0 0 0 37 69 1 0 0 0 0 38 42 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 42 74 1 0 0 0 0 M END > 636044 > 1 > 1 4 2 3 > 66 1 -0.04 11 0.01 12 0.01 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.01 2 -0.04 20 0.01 21 0.01 22 0.01 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.17 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 0.29 40 -0.15 41 -0.15 42 -0.15 49 0.15 5 -0.14 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.14 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.08 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 8 0.08 > 6.4 > 9 1 3 acceptor 3 4 9 10 hydrophobe 6 19 23 27 31 35 39 rings 6 20 24 28 32 36 40 rings 6 21 25 29 33 37 41 rings 6 22 26 30 34 38 42 rings 6 3 4 5 6 7 8 rings 6 5 7 11 13 15 17 rings 6 6 8 12 14 16 18 rings > 42 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0009B48C00000001 > 166.71 > 45.729 > 10165383 225 18410579482715442916 10675989 125 18197792007120264090 11513181 2 16688796247544704718 11578080 2 18410583880756490886 12160290 23 17832389327491613262 12422481 6 17748834020102753100 13636023 51 18114472149759760811 13726171 33 18264492956739217256 140371 6 17899430950175028875 14068700 675 17626107443350364266 14279260 333 17702965673143612036 14415360 78 18268133422063301653 15297060 5 18340497741611906665 15324884 4 17461175253513059959 19319366 153 18129379311044408382 20764821 26 18341317912450248626 21033648 29 17896324615357492289 508180 173 16487259854639403849 513532 50 16056584444664432792 5252454 2 18410843369795243044 > 866.17 11.93 5.81 3.65 0.01 8.17 0 -12.73 0 0 0 0 -3.99 -0.24 > 1893.932 > 466.5 > 2 5 10 $$$$