11573947 -OEChem-04242415503D 59 58 0 1 0 0 0 0 0999 V2000 1.4285 -1.7715 -1.7219 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2408 3.4804 0.5989 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3097 2.6252 1.0888 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6181 -2.5168 -1.4033 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3533 -4.4908 -0.5429 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5838 -1.1219 -0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3825 -0.2977 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0631 -0.9144 -0.7756 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8935 -0.5426 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5856 2.6848 -0.3940 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9304 2.9174 -0.2618 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6933 0.2550 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 0.5080 -1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 1.2514 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 2.0063 -1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1893 0.0386 0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1734 2.4989 -1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2987 1.8801 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4274 0.5428 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4054 -1.5910 1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8889 -1.5512 1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4315 0.6700 1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9752 -0.2830 2.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -2.8819 0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8287 -3.3961 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9391 -0.8943 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 -2.1888 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1941 0.7710 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0324 -0.5412 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7189 -1.2334 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0935 -1.6124 0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2400 -0.2830 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 3.0321 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1545 3.9766 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4718 1.3234 1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3927 -0.0409 2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9423 0.9371 -1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 0.8148 0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3186 2.0010 -2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7428 0.9767 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5248 0.3594 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7409 0.6159 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4490 -1.0173 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2832 3.4734 -1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4681 -1.6395 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1997 3.3709 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7816 3.1996 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2367 2.4055 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6463 -0.1292 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3817 0.1037 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6322 -2.3449 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9201 -1.9381 0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6477 -0.7796 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3936 -1.2498 2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8574 1.5685 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0148 -0.1090 3.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2002 -2.7960 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 -3.6451 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9496 -2.8565 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 45 1 0 0 0 0 2 10 1 0 0 0 0 2 46 1 0 0 0 0 3 11 1 0 0 0 0 3 47 1 0 0 0 0 4 25 1 0 0 0 0 4 59 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 24 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > 11573947 > 1.4 > 1 145 84 102 41 156 48 80 5 67 109 146 139 165 147 153 120 131 74 63 71 45 117 76 55 73 61 128 88 26 21 135 106 18 65 91 101 155 168 142 13 79 94 29 77 130 44 157 166 164 40 78 81 127 148 121 93 90 51 161 9 158 113 126 100 169 23 108 163 96 33 22 68 82 16 8 104 54 132 69 46 151 59 107 124 43 144 119 72 152 56 160 114 162 87 103 38 159 50 52 60 150 105 42 125 129 53 137 95 66 97 110 47 3 28 154 122 83 134 86 92 10 12 58 138 136 89 6 64 24 34 167 98 30 141 32 85 49 20 70 118 62 149 36 25 19 17 75 27 140 123 115 39 99 37 11 14 4 15 116 111 133 35 57 31 2 143 7 112 > 29 1 -0.68 10 0.42 11 0.28 13 -0.29 14 -0.29 15 0.14 17 -0.29 18 -0.29 19 0.28 2 -0.68 20 0.14 22 -0.29 23 -0.29 24 0.06 25 0.66 3 -0.68 37 0.15 38 0.15 4 -0.65 44 0.15 45 0.4 46 0.4 47 0.4 48 0.15 5 -0.57 55 0.15 56 0.15 59 0.5 8 0.42 > 15 > 12 1 1 acceptor 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 20 21 23 24 hydrophobe 4 6 7 9 12 hydrophobe > 25 > 3 > 0 > 3 > 0 > 0 > 1 > 1 > 00B09ABB00000001 > 18.7224 > 60.966 > 10675989 125 16745916396162372981 10838868 49 17677032560950611256 12035758 1 18338251400717186769 12633257 1 18269577046902310305 12712778 12 18187085052982957010 12717326 68 17548397659275724354 13402501 40 18334867069809915469 14251757 5 18191896532946267598 14725015 67 18187650241205118667 15183329 4 7925909279929016328 20511986 3 17096073694073109096 21795232 40 18060414759390820840 445580 160 18335708204916547958 445580 42 18113333128464129619 5283178 26 18194714564653430289 9862886 166 18113339691453895216 > 485.14 13.51 4.6 1.65 31.85 1.88 -0.25 -0.21 -5.62 -5.22 0.94 -1.03 0.42 1.37 > 921.25 > 296.8 > 2 5 10 $$$$