16758638 -OEChem-05032423213D 82 86 0 1 0 0 0 0 0999 V2000 -1.5543 -3.0674 -1.0747 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4707 -4.7246 -0.2775 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5943 -0.9658 -0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4479 3.0208 -1.1138 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9615 -1.7984 0.3977 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3704 1.7522 1.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9230 1.2191 -0.6449 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6558 -2.9838 -0.2817 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 -1.7227 -0.5417 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2574 -0.3690 -0.2629 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8675 -1.4603 -1.0935 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2818 0.7273 -1.1726 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2352 -2.7466 -1.4945 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5189 -0.2295 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 1.0467 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5691 -4.0709 -1.5481 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6182 -2.7712 -1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7511 -0.1311 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0514 -3.8827 -1.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7156 1.8359 -0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1784 1.9073 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1751 1.4893 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4045 2.9955 -1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3976 2.1596 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6270 3.6660 -1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1027 -2.0393 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6235 3.2480 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4417 -0.7806 1.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5986 -0.0903 1.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6234 0.3937 1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8780 1.1643 2.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7448 -0.5763 1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7231 -0.3744 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7786 -0.2067 2.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1912 2.3925 1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9779 -1.7428 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0334 -1.5752 2.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 2.7417 0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1330 -2.3434 1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1185 2.9001 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8763 3.2617 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3458 2.7311 -1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 -2.2124 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0023 -0.1037 0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8005 -1.2492 -2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 0.4280 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 -2.3146 -2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4859 -0.2763 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5434 -0.0582 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 1.7702 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1998 1.5307 -1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 -4.7463 -2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 -3.5915 -2.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6188 -4.8029 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9293 -3.6856 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 -5.5787 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9886 0.6850 0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6637 3.3292 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8060 4.5089 -2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8683 -2.8218 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9141 -2.3981 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5746 3.7729 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6463 -0.3989 2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7221 0.9749 3.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0205 1.3914 3.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6487 -0.2017 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8257 -1.6666 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7007 -0.2207 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6282 0.0712 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7015 0.3868 3.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3491 3.2496 2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1402 2.2404 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0602 -2.3401 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1543 -2.0427 3.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1097 2.9007 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3323 -3.4087 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 4.2097 -1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6483 2.4843 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0005 3.3739 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1848 1.9353 -2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5572 3.6597 -1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2440 2.4741 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 55 1 0 0 0 0 2 16 1 0 0 0 0 2 56 1 0 0 0 0 3 18 2 0 0 0 0 4 20 2 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 6 24 1 0 0 0 0 6 30 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 44 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 45 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 12 46 1 0 0 0 0 13 16 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 19 1 0 0 0 0 16 52 1 0 0 0 0 17 19 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 57 1 0 0 0 0 23 25 2 0 0 0 0 23 58 1 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 28 29 2 0 0 0 0 28 63 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 36 1 0 0 0 0 33 69 1 0 0 0 0 34 37 2 0 0 0 0 34 70 1 0 0 0 0 35 38 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 39 2 0 0 0 0 36 73 1 0 0 0 0 37 39 1 0 0 0 0 37 74 1 0 0 0 0 38 40 2 0 0 0 0 38 75 1 0 0 0 0 39 76 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 42 82 1 0 0 0 0 M END > 16758638 > 1.4 > 1 90 54 62 30 86 35 70 103 72 52 66 49 6 91 51 13 75 57 17 24 2 99 3 88 16 9 56 53 104 71 27 108 92 101 25 102 81 14 107 11 97 106 80 23 32 94 48 98 29 93 60 59 65 83 20 50 47 95 85 28 61 74 26 8 64 84 89 79 42 36 100 34 41 12 7 37 87 21 67 55 82 63 105 33 78 44 18 15 77 45 39 96 46 68 69 19 40 10 58 38 31 5 73 43 22 76 4 > 52 1 -0.68 10 0.06 11 0.06 12 0.06 13 0.28 16 0.28 17 0.33 18 0.57 19 0.06 2 -0.68 20 0.57 21 0.12 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.42 27 -0.15 28 -0.29 29 -0.28 3 -0.57 30 0.08 31 0.14 32 0.14 33 -0.15 34 -0.15 35 0.14 36 -0.15 37 -0.15 38 -0.29 39 -0.15 4 -0.57 40 -0.28 41 0.14 42 0.14 5 -0.22 55 0.4 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.17 62 0.15 63 0.15 69 0.15 7 -0.24 70 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 -0.51 > 10.2 > 16 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 6 acceptor 1 8 acceptor 3 40 41 42 hydrophobe 4 29 31 35 38 hydrophobe 5 7 10 12 18 20 rings 6 21 22 23 24 25 27 rings 6 30 33 34 36 37 39 rings 6 9 10 11 12 14 15 rings 6 9 11 13 16 17 19 rings > 42 > 6 > 0 > 2 > 0 > 0 > 1 > 4 > 00FFB76E00000001 > 144.47 > 81.341 > 10677394 353 18193000549926398563 11136131 41 18334859407182831015 13111901 25 18409728508233984460 13383668 362 18333730200868303090 13782708 43 14779264202526892722 13811026 1 18259702290472272981 14004853 49 18131633387154520222 14294032 229 18271526514945592374 14664723 55 11600009856289181211 15150950 15 18188214324951863080 15297060 5 17988349452372084688 397830 11 18410009901537751521 4066623 53 9367353613389814898 4403749 210 18338787936938196471 50009960 94 17676770989364462811 5109719 28 18342462530162014648 > 819.16 23.3 5.63 2.2 0.43 1.98 -1.26 -10.94 -17.87 1.46 3.14 0.72 0.35 2.54 > 1752.403 > 449.4 > 2 5 10 $$$$