58839400 -OEChem-04192404113D 37 37 0 1 0 0 0 0 0999 V2000 3.5563 1.2168 -0.7401 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9809 -1.7865 0.4044 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 2.2246 -1.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -1.0653 -1.7137 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5635 -0.4363 0.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 1.0961 0.9054 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9367 0.3629 0.2115 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7223 1.4854 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 2.3432 1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 0.9778 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4649 -0.8900 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4486 0.7664 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2115 0.7142 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7545 0.2911 -1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5174 0.2389 1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2890 0.0274 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5265 -3.0307 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0249 -3.9059 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2960 -0.6301 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 0.4000 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7013 0.0764 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 2.0802 2.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 2.8165 2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 3.0899 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0455 0.9617 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 0.8971 2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3494 0.7609 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2975 0.1479 -1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9311 0.0418 2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 -2.8435 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3550 -3.5293 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8205 -4.0866 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2077 -3.4118 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -4.8675 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2876 -1.0014 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8341 -1.3962 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4470 0.3138 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 27 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 8 2 0 0 0 0 4 11 2 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 15 2 0 0 0 0 13 26 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 58839400 > 0.8 > 4 48 152 224 56 203 130 80 200 199 43 74 16 127 187 143 2 97 142 141 102 213 170 51 151 91 122 183 134 65 117 205 209 146 103 29 222 220 197 233 109 64 148 69 11 63 144 57 53 227 23 84 155 135 174 171 66 41 223 179 206 5 90 35 1 232 49 188 30 150 189 138 14 93 161 67 86 6 201 132 78 169 229 52 82 129 149 37 163 107 96 33 123 20 61 181 47 185 8 207 28 131 173 94 12 126 101 218 158 216 128 54 89 116 204 18 225 184 46 72 40 26 27 13 55 176 124 100 68 113 31 147 156 115 110 192 221 202 7 178 99 85 153 44 9 59 79 106 208 17 145 125 137 3 118 139 36 162 219 160 140 182 62 104 215 71 136 92 19 210 191 25 226 38 50 133 95 108 111 190 214 70 83 119 42 175 45 121 32 211 168 15 114 105 120 81 22 217 10 112 194 164 21 180 77 165 230 58 177 166 88 34 39 195 75 196 24 186 228 98 193 73 212 172 198 231 154 167 87 157 60 76 159 > 22 1 -0.68 10 0.09 11 0.66 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.28 19 0.28 2 -0.43 25 0.15 26 0.15 27 0.4 28 0.15 29 0.15 3 -0.57 4 -0.57 5 -0.36 6 0.06 7 0.34 8 0.42 > 7 > 7 1 1 acceptor 1 1 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 9 hydrophobe 6 10 12 13 14 15 16 rings > 19 > 1 > 1 > 0 > 0 > 0 > 1 > 2 > 0381D16800000004 > 46.7154 > 35.534 > 10064457 181 18124055643135802122 11578080 2 17628888206571980577 11796584 16 17917705825897836735 12403259 327 12823289070347315765 12596599 1 17701553804701419363 12616999 72 18041002846973457094 12670546 56 18060699490453985881 13533116 47 18342738499544507355 13583140 156 18131063853696578857 14251717 144 18410856568398717643 15375358 24 18040433334436919577 15635459 17 18259985946733252763 16945 1 17846493747142144524 17134984 74 18124290931021376527 20645477 70 18260261949931911347 21285901 2 17677038080489787631 21452121 199 17897154716080711834 21452121 99 18046361987418297082 21731516 1 17983299222849573358 22445834 79 18131635556181114433 2255824 54 18411987987291108356 23419403 2 16237236279566410826 23557571 272 16950554459133066972 23559900 14 16515681139306054704 23728640 28 16102754792860954146 238 59 18333740117013996155 257057 1 17686332067163754410 2871803 45 18411141311739980806 3052486 1 17971753539014738450 3060560 45 18187929529473945156 3323516 105 18261109647833026595 33824 294 18411132558586179323 4175511 335 18261678073658715030 4340502 62 18128528465560214139 474 4 17629753737040002680 5262128 65 16372442188988484286 > 361.66 7.17 3.13 1.44 9.06 3.52 0.06 0.82 -1.15 -3.44 0.94 -0.15 -0.27 0.19 > 738.879 > 209.6 > 2 5 10 $$$$