69933185 -OEChem-04262407023D 62 62 0 1 0 0 0 0 0999 V2000 -0.2369 -2.0968 0.5616 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 -3.2657 3.2444 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0779 0.9505 2.0983 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6528 -0.4003 -1.3161 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0199 1.0595 0.3538 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 -1.2188 1.6223 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0511 -0.9914 2.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8005 -2.2955 2.3434 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5003 -2.6999 0.9053 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7400 0.0602 1.0356 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5398 -2.1831 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9969 -0.2151 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3192 0.9370 -0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4212 -2.8667 -1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5877 0.6789 -1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1325 -2.2279 -2.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8206 0.5019 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8921 -0.7492 -2.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1616 -0.0011 -2.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8677 2.5393 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3776 2.1014 -1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3787 1.2694 -2.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8570 3.4053 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3859 3.7902 1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8569 -0.6975 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3710 4.6153 2.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9395 -1.7426 2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6602 -0.1693 2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7758 -0.7592 3.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8676 -2.1951 2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3835 -3.7867 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0214 0.5380 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5428 -2.4206 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 -1.0931 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8646 -1.1210 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8418 -0.3933 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 1.8688 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 1.0855 -1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 -4.0982 3.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5928 -3.9396 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3189 1.8054 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7736 1.5156 -2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 -0.2224 -2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 -2.8029 -3.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3584 -0.3991 -1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 -0.5872 -3.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9352 -0.5014 -3.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0917 1.6457 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8100 3.0922 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 3.0025 -2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 1.6272 -1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3214 1.7400 -2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9123 2.8593 0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6431 4.3112 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3149 4.3629 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6230 2.8858 2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4605 0.2074 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6205 -1.1348 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4268 -1.4262 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4423 4.0551 2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1321 5.5425 1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7697 4.8798 3.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 39 1 0 0 0 0 3 10 1 0 0 0 0 3 41 1 0 0 0 0 4 17 1 0 0 0 0 4 25 1 0 0 0 0 5 17 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 26 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 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 M END > 69933185 > 1.6 > 6 98 3 149 9 30 88 105 81 24 11 106 68 16 37 29 58 103 118 102 34 92 39 124 72 148 48 32 60 135 125 61 93 145 17 49 46 7 104 38 127 86 101 142 62 47 85 55 56 89 75 63 84 31 141 133 15 110 74 146 79 82 69 132 87 119 126 42 131 138 94 25 114 128 115 111 140 4 36 76 45 70 19 113 129 107 90 44 51 26 8 78 33 121 109 120 43 96 144 66 80 83 97 116 65 67 54 108 20 2 21 122 52 99 77 64 35 136 53 130 41 143 137 100 40 14 117 18 134 57 10 27 95 59 73 22 50 28 91 71 139 147 12 23 112 13 123 5 1 > 25 1 -0.56 10 0.28 11 0.14 14 -0.29 15 0.06 16 -0.29 17 0.66 18 0.28 19 -0.29 2 -0.68 21 0.14 22 -0.29 25 0.28 3 -0.68 39 0.4 4 -0.43 40 0.15 41 0.4 44 0.15 47 0.15 5 -0.57 52 0.15 6 0.28 8 0.28 9 0.28 > 15 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 5 acceptor 5 1 6 7 8 9 rings 5 20 21 22 23 24 hydrophobe > 26 > 2 > 2 > 2 > 0 > 0 > 1 > 1 > 042B188100000006 > 33.6825 > 45.672 > 14114211 68 17750772408206570791 14251740 79 18259980487597392990 14713325 29 18413673512878626615 15274700 242 15695766380557163474 21304303 282 18270113488159695808 328310 18 18114183060185829548 3459 110 9511451235091485414 3459 83 17824525402119948438 35225 105 18407760326976185053 444769 64 16588854678418628586 460360 51 16298648522415379378 59444896 2 17906155266641877874 59755656 520 18114189570971335612 621550 5 17027986680856207499 > 505.72 9.1 4.99 3.67 24.25 4.42 0.64 1.15 -6.6 -6.94 3.48 -3.65 -1.33 -0.42 > 981.441 > 306 > 2 5 10 $$$$