53384398 -OEChem-10091914303D 62 61 0 0 0 0 0 0 0999 V2000 3.7392 -1.3935 -0.3698 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0936 1.5469 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3760 2.6583 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2068 0.2649 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7590 -2.2415 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6358 -3.1943 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7190 -0.9304 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 2.4150 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4814 1.9291 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9729 2.2416 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2444 -2.6426 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4865 3.0621 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9009 0.3953 1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 -2.4332 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0797 -1.9320 -0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 3.0867 -1.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 -2.3650 1.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 -3.0910 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7603 2.5669 1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9144 2.2324 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 -2.5889 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0904 1.7559 1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1616 2.2714 -1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5302 -3.6140 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5755 1.3630 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1026 1.8887 -1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3673 3.5726 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9121 2.9198 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7082 -2.0882 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7176 -2.7286 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7675 -3.4497 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7363 -4.1377 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2544 -0.9672 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9072 1.2135 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3330 1.3679 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8837 1.7397 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 3.5955 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 3.8098 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2198 0.7992 2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7609 1.0689 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2987 -0.5535 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6132 -2.6722 -1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 -1.2070 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3485 -1.3743 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1997 2.4746 -2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7645 3.2333 -2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 4.0683 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 -3.1835 2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3744 -1.4391 1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1762 -2.2758 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7761 -3.6668 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0392 -3.7627 -1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7078 2.4723 2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3729 0.7413 0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9497 2.4163 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8778 1.7371 2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9307 3.0143 -1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5074 1.2937 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2674 2.5207 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2774 -4.1564 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4933 -3.1158 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 -4.3071 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 10 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 7 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 2 3 0 0 0 11 17 1 0 0 0 0 12 19 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 21 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 M END > 53384398 > 1.4 > 2 187 24 41 188 182 36 172 189 138 19 174 112 96 93 1 122 160 89 163 113 43 47 98 90 81 155 107 75 26 6 114 175 77 180 97 15 179 151 145 52 64 165 139 158 192 34 80 78 123 23 11 156 58 86 186 154 65 33 126 149 76 79 134 173 62 194 14 22 131 101 8 28 108 27 53 103 59 178 49 40 193 63 105 152 136 70 166 127 191 132 45 106 159 46 84 110 66 129 144 42 141 157 87 95 137 50 31 169 20 170 153 29 99 13 183 120 121 51 161 85 116 55 17 56 72 9 71 104 168 177 5 148 176 171 57 133 68 135 162 83 185 12 164 39 18 130 10 91 181 117 16 74 167 69 115 190 119 35 60 94 184 37 3 92 7 128 109 142 100 147 150 38 140 44 82 67 61 32 146 124 102 143 48 125 54 73 21 111 30 88 4 118 25 > 28 1 -0.57 10 -0.29 11 -0.28 12 0.14 13 0.14 14 -0.29 15 0.14 16 0.14 17 0.14 18 0.06 19 -0.29 2 0.14 20 -0.28 21 0.45 22 0.14 23 0.14 24 0.06 3 0.14 33 0.15 36 0.15 4 -0.28 42 0.15 5 0.14 53 0.15 6 0.14 7 -0.29 8 -0.28 9 0.14 > 12 > 8 1 1 acceptor 1 13 hydrophobe 1 16 hydrophobe 1 17 hydrophobe 3 20 22 23 hydrophobe 4 2 3 4 10 hydrophobe 4 5 6 7 11 hydrophobe 4 8 9 12 19 hydrophobe > 24 > 0 > 0 > 2 > 1 > 0 > 1 > 3 > 032E94CE00000002 > 21.9589 > 40.652 > 10864689 126 17691404110197082702 1100329 8 18195529181719250236 11513181 2 18131631213853498295 12422481 6 18266155354026988160 14466204 15 18196083563761795920 14647877 51 18340764854259995442 14790565 3 17905332076188663100 16112460 7 18271258109865775433 20721686 56 18409729581876023691 20764821 26 18411134727781871694 21141583 151 17908426853158846671 21344244 246 18268130107386974311 238918 7 18200028594354828980 3027735 51 18268708496692555483 3052486 1 18120104028864390764 338550 245 18336265730168142404 373842 8 18340195328928039042 4112364 45 17412505401496134169 57527585 103 17460327770271275803 59755656 215 18267864063837055871 6433294 58 18411984633164132988 9543594 6 18340491161727050140 > 488.04 10.27 6.18 1.21 2.85 1.93 -0.06 -0.81 -1.64 3.56 0.51 0.03 -0.44 1.31 > 928.124 > 300.4 > 2 5 10 $$$$