67218627 -OEChem-03282405273D 61 63 0 0 0 0 0 0 0999 V2000 3.6981 -1.4351 1.7290 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6980 -0.4652 0.0592 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 2.2993 2.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 0.0631 -2.7065 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5183 -0.9505 -0.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 0.2960 -2.3554 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1757 1.8595 1.2847 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1459 0.6062 0.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9747 2.6761 -0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7002 3.4905 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 2.4058 -2.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 3.8105 0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 1.5718 -3.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2934 2.5790 1.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3343 0.6629 1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6901 -0.3643 -2.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4701 0.0500 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7037 -1.6634 -1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 0.0967 2.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9543 -1.1290 1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6155 -1.9024 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 -1.0825 3.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -2.6514 -1.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3025 -1.6954 2.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4942 0.5860 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6129 -3.1294 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2132 -3.8786 -1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6986 -4.1177 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8204 0.6438 -1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5049 0.5083 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1576 0.6241 -1.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8420 0.4884 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1683 0.5464 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7644 -1.3994 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9465 1.7355 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8397 3.2368 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 2.9655 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7669 4.4364 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2627 3.3536 -2.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 1.8784 -2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6097 4.4525 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 4.3721 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 1.3632 -4.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1001 2.1077 -3.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7564 -0.1694 -2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3727 2.2427 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 0.5038 3.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 1.0392 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8205 -1.6444 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 -1.5260 4.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6751 -2.6173 3.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9269 -2.4859 -2.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2839 -3.3473 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 -4.6476 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6912 -5.0706 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0440 0.7058 -2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2821 0.4860 1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4117 0.6697 -3.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6295 0.4334 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2094 0.5323 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1071 -2.3603 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 34 1 0 0 0 0 3 14 2 0 0 0 0 4 16 2 0 0 0 0 5 21 1 0 0 0 0 5 34 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 45 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 46 1 0 0 0 0 8 17 1 0 0 0 0 8 25 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 20 24 1 0 0 0 0 20 49 1 0 0 0 0 21 26 2 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 23 52 1 0 0 0 0 24 51 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > 67218627 > 1.4 > 2 25 97 24 7 89 141 66 147 152 145 3 63 81 76 90 62 128 59 1 19 88 26 99 13 42 68 112 166 91 95 142 148 163 27 113 86 157 132 161 4 52 43 74 18 70 120 135 139 9 73 31 55 162 65 46 119 156 5 104 107 133 122 37 11 12 114 32 51 53 158 121 93 20 85 44 101 94 71 29 49 143 75 108 131 138 17 159 83 35 56 111 123 116 69 16 137 48 61 15 130 151 117 146 126 129 22 154 47 14 103 39 34 67 105 82 160 98 50 33 127 8 92 106 77 6 80 109 64 136 134 87 153 79 23 30 140 57 118 36 72 40 125 124 21 110 165 144 149 58 38 102 28 155 84 60 96 164 150 45 54 10 115 100 78 41 > 47 1 -0.34 12 0.06 13 0.3 14 0.57 15 0.12 16 0.54 17 0.1 18 0.09 19 -0.15 2 -0.34 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 0.1 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.96 4 -0.57 45 0.37 46 0.37 47 0.15 48 0.4 49 0.15 5 -0.36 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 -0.73 60 0.15 7 -0.55 8 -0.6 > 14 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 cation 1 8 donor 4 9 10 11 12 hydrophobe 6 15 17 19 20 22 24 rings 6 18 21 23 26 27 28 rings 6 25 29 30 31 32 33 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0401ACC300000002 > 102.947 > 55.823 > 10721379 63 17775008951660286625 11578080 2 17680180574484144433 12156800 1 17838037565983423856 12597179 24 17968947520778773837 12608794 3 17480525700078158690 14068700 675 17982460295546438294 14747281 78 18338253647001777209 15439362 3 18058434564371457665 15664445 248 13901903444708823627 161222 10 16845579695005231959 17492 54 18131068238488630938 20764821 26 18129364060317796999 21857420 4 17980746148503348301 22121540 332 17316443324433114404 238 59 18200332020561613005 35225 105 17755588491814996284 44802255 64 16886439905357105828 513532 50 17678431136052654909 550186 7 17026307679313761845 57527452 28 17846492596080301486 > 652.61 8.2 4.46 3.64 13.11 1.12 1.16 -3.85 -3.02 -4.54 -0.65 -0.64 -0.14 0.13 > 1381.617 > 362.4 > 2 5 10 $$$$