46861523 -OEChem-04232408073D 71 75 0 1 0 0 0 0 0999 V2000 -3.8071 -3.2212 -3.3567 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7885 -0.3607 -1.3867 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1021 -0.6945 0.9100 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4823 0.5505 -1.4422 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7884 -0.7756 0.6927 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 -0.7415 -0.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7018 -2.8980 1.5225 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 2.9672 -1.0368 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3003 3.7052 -2.1432 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9597 4.8017 -1.7855 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2395 -0.6648 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6044 0.4690 1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 -0.2598 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0621 0.3112 1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8727 -0.5783 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -0.7660 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 -1.9738 -0.3240 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6738 -2.9731 2.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6991 -0.7498 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4993 -1.7562 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 -0.9810 1.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9969 -0.5426 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0848 -2.4520 -1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.9730 1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 -0.5346 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0735 -2.6986 2.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6353 -4.3743 3.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3267 -1.9253 3.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3145 0.4388 -1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3851 1.6465 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 -2.7081 -2.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4321 -2.6905 -1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6448 3.5653 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1649 -3.1328 -3.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1837 4.7410 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 3.2037 1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8298 5.6319 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3524 4.1009 2.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 5.2929 1.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3726 -1.6572 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1604 1.4410 1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4338 0.2561 2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0550 -1.0829 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3118 0.5035 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6356 1.2366 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6430 -0.4144 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0195 -0.9474 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7592 -2.7560 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1653 -3.7334 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8093 -1.1552 2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 -0.3751 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 -1.1369 1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3193 -0.3862 -2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1924 -1.6795 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3093 -3.3842 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8366 -2.8380 2.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8685 -5.1434 2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6405 -4.6014 3.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3572 -4.4694 4.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4403 -0.8972 3.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2918 -2.0401 4.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 -2.0290 4.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 1.6676 -2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3156 1.7025 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 -2.5927 -2.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2341 -2.5840 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8736 -3.3960 -4.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 2.2785 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2615 6.5592 0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 3.8653 3.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4014 5.9685 2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 34 1 0 0 0 0 2 15 2 0 0 0 0 3 20 2 0 0 0 0 4 29 2 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 47 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 29 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 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 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 17 48 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 25 2 0 0 0 0 22 51 1 0 0 0 0 23 31 1 0 0 0 0 23 32 2 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 34 2 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 33 35 1 0 0 0 0 33 36 2 0 0 0 0 34 67 1 0 0 0 0 35 37 2 0 0 0 0 36 38 1 0 0 0 0 36 68 1 0 0 0 0 37 39 1 0 0 0 0 37 69 1 0 0 0 0 38 39 2 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 M END > 46861523 > 1.2 > 1 112 111 76 178 177 84 92 129 173 176 168 25 34 94 150 153 123 78 73 148 54 93 124 17 86 95 167 87 154 133 80 149 119 163 98 68 41 5 136 131 46 39 89 61 67 27 159 147 127 140 158 125 116 179 16 103 121 164 169 115 97 3 42 38 138 77 70 44 105 83 59 130 157 53 81 122 143 152 106 107 48 170 88 165 128 15 13 160 26 64 180 75 99 21 23 65 172 139 117 57 4 72 146 49 82 91 79 104 142 47 51 56 18 108 155 96 126 151 43 135 24 50 144 28 174 74 141 118 22 161 145 113 166 55 102 20 35 69 175 71 132 134 162 90 19 37 36 45 12 9 171 156 40 33 58 31 11 85 137 14 60 32 101 6 30 7 114 62 110 100 2 66 52 120 8 29 109 10 63 > 46 1 -0.08 10 -0.23 11 0.05 15 0.58 16 0.12 17 0.54 18 0.3 19 0.12 2 -0.57 20 0.57 21 -0.15 22 -0.15 23 -0.18 24 -0.15 25 -0.15 29 0.57 3 -0.57 30 0.32 31 -0.15 32 -0.11 33 -0.15 34 -0.11 35 0.23 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 47 0.37 49 0.37 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.48 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.73 70 0.15 71 0.15 8 0.31 9 -0.42 > 12.8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 4 11 12 13 14 rings 4 18 26 27 28 hydrophobe 5 1 23 31 32 34 rings 5 8 9 10 33 35 rings 6 16 19 21 22 24 25 rings 6 33 35 36 37 38 39 rings > 39 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02CB0CD300000001 > 122.7553 > 55.933 > 10074138 170 18188788136317705289 10985338 1 17036948362643261557 11115154 58 18123722457628645599 11445158 3 16055177216036756612 12160290 23 18338226051656811717 12440605 4 18265042532000864066 12788726 201 18265029393663782615 133893 2 17547279464735473671 14068700 675 17531815782767878338 14856354 85 18190197830589736666 15338160 23 18338521846207818928 16114785 44 18337955575943763643 20771845 65 17698712933491877759 21033648 29 17130176189585688115 21716022 299 16621777663762866511 3380486 145 18128245890818934397 3418910 222 18042134318550843396 376196 1 17691968159493456677 4616759 239 18113886179145623720 508180 173 18121471774469644231 54728670 133 18335987480590421817 57527306 92 18410849950819329263 9896288 288 18334864870623513282 > 758.96 15.24 7.68 3.63 57.75 14.03 0.29 -6.95 6.49 -16.63 0.1 -6.61 -4.19 0.56 > 1622.328 > 423.7 > 2 5 10 $$$$