59464753 -OEChem-05062421373D 85 85 0 1 0 0 0 0 0999 V2000 -2.9256 3.3392 -1.1891 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3692 0.4092 0.2854 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5594 1.2429 -1.8663 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3759 2.5923 2.8925 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4761 3.0840 -2.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3017 2.1984 -0.4173 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1316 1.8529 0.5460 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7036 1.0286 -1.3465 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1648 2.8072 1.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6155 0.0388 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7617 1.9090 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4474 1.4954 -2.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5551 -1.4212 -1.0627 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1005 2.5310 2.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9216 -2.0872 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5311 -2.0933 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 1.5390 3.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0854 3.1685 2.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3763 -2.6913 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 3.0215 3.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 -3.9154 1.6516 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5582 -3.3135 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6837 1.4523 -0.6624 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3516 0.7000 -0.7859 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3994 -4.5567 1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8775 -2.7762 -1.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3877 -3.9498 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 -4.0922 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 -0.7677 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6604 1.2037 -1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3646 2.9168 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5562 -4.5390 2.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 -3.1379 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0012 -1.7063 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 3.4347 -1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 2.5861 -1.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8269 -3.5040 -1.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1783 2.5044 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2861 0.8327 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8029 0.4940 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 3.8456 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1519 2.7594 2.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 1.3435 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 1.4615 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4661 2.9374 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3300 2.0886 -2.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8013 2.1051 -3.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7927 0.6461 -3.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2944 -1.4413 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8351 4.0947 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2611 -2.1062 0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8912 -3.1207 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6775 -1.5468 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7953 -2.0935 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 1.8956 4.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7404 0.5758 3.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7238 1.3546 4.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 3.8809 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 2.3020 4.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5046 3.9923 4.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6413 -2.8577 1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 1.1519 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9422 -3.2313 1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7657 0.8581 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5045 -5.6319 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 -4.4743 2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7931 -3.8219 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8939 -2.3010 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5257 -2.2805 -2.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 -4.0714 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7577 -5.1316 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0299 -1.0351 -1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 1.8576 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0306 0.1735 -1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1977 1.3898 -2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0561 3.5676 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7179 -5.6124 2.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5346 -4.0629 2.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9969 -4.4123 3.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 -1.3723 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0532 4.4963 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 2.5409 3.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8652 -3.1535 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3116 -3.1099 -2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8731 -4.5916 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 50 1 0 0 0 0 2 10 2 0 0 0 0 3 24 1 0 0 0 0 3 36 1 0 0 0 0 4 20 1 0 0 0 0 4 82 1 0 0 0 0 5 36 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 38 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 39 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 40 1 0 0 0 0 9 14 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 13 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 49 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 19 2 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 20 1 0 0 0 0 18 58 1 0 0 0 0 19 22 1 0 0 0 0 19 26 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 25 1 0 0 0 0 21 28 1 0 0 0 0 21 32 1 0 0 0 0 21 61 1 0 0 0 0 22 27 2 0 0 0 0 22 63 1 0 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 23 62 1 0 0 0 0 24 29 1 0 0 0 0 24 64 1 0 0 0 0 25 27 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 28 33 2 0 0 0 0 28 71 1 0 0 0 0 29 34 2 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 35 2 0 0 0 0 31 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 34 1 0 0 0 0 33 37 1 0 0 0 0 34 80 1 0 0 0 0 35 36 1 0 0 0 0 35 81 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 M END > 59464753 > 1.6 > 5 80 6 16 112 11 17 31 152 125 37 146 105 101 100 142 111 130 122 52 141 108 87 64 128 135 28 124 123 96 89 127 163 159 46 58 94 42 21 61 13 83 18 134 81 161 115 36 27 14 116 102 3 86 88 150 147 39 119 20 104 98 44 56 133 91 53 109 84 136 149 132 67 75 38 129 1 162 97 74 143 118 4 68 60 92 8 126 70 26 154 78 144 160 139 50 34 153 157 15 51 35 106 90 32 156 25 117 76 49 145 72 120 110 138 30 103 155 148 82 93 40 29 9 69 140 12 62 33 2 137 54 41 131 48 107 24 164 158 114 47 65 79 7 151 71 77 23 22 63 99 59 66 73 113 55 85 45 95 10 57 19 121 43 > 42 1 -0.68 10 0.45 13 0.2 14 -0.28 16 -0.29 17 0.14 18 -0.29 19 -0.14 2 -0.57 20 0.42 21 0.14 22 -0.15 23 0.14 24 0.42 25 0.14 26 0.14 27 -0.29 28 -0.29 29 -0.29 3 -0.43 31 -0.29 33 -0.14 34 -0.15 35 -0.14 36 0.71 37 0.14 4 -0.68 5 -0.57 50 0.4 54 0.15 58 0.15 6 0.28 63 0.15 70 0.15 71 0.15 72 0.15 76 0.15 8 0.06 80 0.15 81 0.15 82 0.4 9 0.14 > 14.6 > 15 1 1 acceptor 1 1 donor 1 11 hydrophobe 1 12 hydrophobe 1 15 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 26 hydrophobe 1 32 hydrophobe 1 37 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 4 21 25 27 28 hydrophobe 6 3 23 24 31 35 36 rings > 37 > 7 > 0 > 5 > 0 > 0 > 1 > 7 > 038B5C3100000005 > 69.2925 > 76.161 > 10032420 55 17981597483528483455 10439779 11 18188476996345396026 12788726 201 17846510192445144993 14117953 113 16968004546532524591 14725015 67 17401478746498623498 14747282 125 17838875377134004034 14932702 115 17690019137373030252 15001296 14 18336265631220442175 15351339 4 18410291432228100818 17627616 140 18260827077096564183 19315092 285 18268140968689378080 19319366 153 18336822112700233103 20764821 26 18056463182971767929 238918 7 16979535657248217384 45266715 3 17695876180854876543 50150288 127 17127657212308436496 50677037 204 17693097366884696698 86090 222 17768518744689748081 > 732.1 10.73 7.74 3.54 3.87 5.84 3.48 -0.61 -7.46 -4.68 3.43 -0.71 -3.06 -2.44 > 1453.612 > 434.4 > 2 5 10 $$$$