60159993 -OEChem-04192421413D 69 71 0 0 0 0 0 0 0999 V2000 3.4062 1.9741 -0.1609 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.4691 0.3256 -0.3294 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7294 2.3992 0.2559 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 2.3962 -1.4471 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8904 1.1343 0.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0103 -3.4564 0.7864 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8572 -2.2865 0.0589 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2775 2.3506 1.0851 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0292 3.2828 -0.5752 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2854 2.7204 -0.7044 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4027 0.2042 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 -0.5114 -1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7736 -0.4749 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6319 0.1809 -2.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1771 0.2582 2.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4052 -2.5852 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0344 -1.9061 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7747 -1.8696 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -4.0764 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 -0.1288 -2.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5793 -0.1383 -3.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2336 -0.0252 3.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6323 -0.0357 2.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 -4.6702 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4041 -4.6791 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 2.3430 0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2633 3.5084 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1427 1.1706 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 3.5012 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 1.1635 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8394 2.3288 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 2.3212 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1571 1.4662 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6773 -1.2086 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6683 -2.3424 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8120 -4.6346 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6211 1.2222 -2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 1.3380 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7476 -2.4679 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0622 -2.4072 1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7256 -4.4170 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4842 0.1810 -2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8996 0.4062 -3.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0201 -1.1956 -3.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2826 0.3968 -4.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 0.1580 -3.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5862 -1.2059 -3.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5069 0.5897 4.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 0.2047 3.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2753 -1.0728 3.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3202 0.1933 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9229 0.5770 3.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7789 -1.0846 2.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0245 -5.7591 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2859 -4.2670 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6287 -4.4506 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4119 -4.2824 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4492 -5.7680 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 -4.4599 -2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5743 3.0115 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8321 4.4270 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 0.2554 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5614 4.4207 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7633 0.2312 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8809 -1.4861 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2628 -1.0320 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1702 -5.4430 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2283 -4.9224 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6100 -4.4679 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 35 2 0 0 0 0 8 26 1 0 0 0 0 8 60 1 0 0 0 0 9 10 1 0 0 0 0 9 32 2 0 0 0 0 10 33 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 37 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 61 1 0 0 0 0 28 30 2 0 0 0 0 28 62 1 0 0 0 0 29 31 2 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 M END > 60159993 > 1.4 > 17 62 42 12 98 31 121 72 69 92 41 102 99 117 78 61 25 54 126 44 16 37 86 13 55 29 116 96 104 103 87 119 73 38 118 33 100 93 21 39 74 65 64 95 23 125 19 32 88 110 53 120 106 124 8 27 94 91 24 2 79 56 107 22 59 90 83 30 7 50 60 68 43 114 20 35 80 52 82 77 45 75 47 26 67 76 89 46 40 5 84 123 18 28 63 51 66 122 58 49 109 9 97 3 14 57 113 112 70 34 85 105 48 81 111 4 71 15 101 10 115 36 108 11 6 1 > 37 1 1.45 10 -0.34 11 -0.01 12 -0.14 13 -0.14 14 0.14 15 0.14 16 -0.14 17 -0.15 18 -0.15 19 0.14 2 -0.29 26 0.2 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.05 32 0.43 33 0.53 34 0.29 35 0.66 36 0.28 39 0.15 4 -0.65 40 0.15 5 -0.28 6 -0.43 60 0.42 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.57 8 -0.76 9 -0.34 > 11 > 10 1 3 acceptor 1 4 acceptor 1 7 acceptor 1 8 donor 3 14 20 21 hydrophobe 3 15 22 23 hydrophobe 3 19 24 25 hydrophobe 5 5 9 10 32 33 rings 6 11 12 13 16 17 18 rings 6 26 27 28 29 30 31 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0395F7F900000011 > 109.7167 > 50.765 > 10169797 241 17917715677840761190 11443803 9 18114470080514107756 117089 54 18412549786752937743 11963148 33 18337102479543583339 12717326 69 18409438185656488066 131258 38 18116425943405386322 13553639 21 18189060944420574867 1361 4 18410012139632489291 14537116 161 14057011464799461285 14615647 1 18191589872376629138 15019793 15 18340488958778904167 15799311 1 18338813234285293513 17492 89 18339362942121045108 17909252 39 18411702127606235963 23559900 14 18123185706432520176 25222932 49 18342174509322712525 404807 78 18117850008341447610 4435113 14 18201166460194104247 50009960 94 18118941651336319899 5104073 3 17559671729300509537 9831232 110 18264774436627215839 > 704.27 16.86 6.24 2.54 37.58 6.56 -0.68 14.21 3.4 3.45 0.13 -5.33 0.04 2.97 > 1457.742 > 407.5 > 2 5 10 $$$$