9648162 -OEChem-04262407083D 52 54 0 0 0 0 0 0 0999 V2000 4.4900 0.7294 -0.4921 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1331 -2.8792 1.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3348 -0.2856 0.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0362 1.8885 -1.1677 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7552 1.1630 -0.3195 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9012 2.0354 0.9274 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.4710 0.4745 1.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 -3.2544 -0.4489 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9428 -0.2726 -1.3741 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2954 0.0376 -1.3951 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2935 0.1519 -0.9928 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7936 1.4420 0.7745 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6328 -3.5763 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9398 -1.4776 -2.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 -2.6414 -1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 0.1956 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8094 -2.3815 1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 -4.8012 1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9644 -3.8830 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1244 0.9429 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4217 1.3073 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6731 -2.9304 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0766 1.2869 1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 2.0152 1.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3786 2.0076 2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7057 2.3680 2.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 1.1592 -1.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0781 1.7242 -1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7527 2.7506 -1.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9662 2.8451 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9194 1.8580 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 -3.3252 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0654 -1.6961 -2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5655 -1.3239 -3.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 -2.4759 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4978 -3.5466 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 -1.4704 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6280 -2.5625 2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 -2.1694 2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2776 -4.6093 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9367 -5.6400 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9516 -5.1351 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8649 -4.7291 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7467 -4.1312 0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3104 -3.0240 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0444 1.0134 1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7782 2.2882 2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5794 2.2877 3.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9115 2.9260 3.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 1.6303 -2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4324 3.3643 -2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7709 3.5484 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 10 1 0 0 0 0 1 21 1 0 0 0 0 2 22 2 0 0 0 0 5 28 1 0 0 0 0 5 31 1 0 0 0 0 6 12 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 16 2 0 0 0 0 11 27 2 0 0 0 0 12 31 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 22 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 M CHG 2 6 -1 12 1 M END > 9648162 > 1 > 4 114 147 79 144 191 164 217 232 66 238 35 253 90 186 221 84 195 254 255 178 234 97 215 70 89 18 248 14 65 204 154 240 244 111 76 163 34 127 175 3 130 225 32 37 166 24 115 68 112 47 251 38 48 113 250 82 173 236 131 176 67 179 31 26 182 74 64 55 237 146 233 194 162 139 77 252 185 246 171 21 27 156 216 210 199 22 126 165 59 143 12 56 151 167 50 158 209 108 224 105 9 80 121 192 81 203 69 88 106 137 206 60 157 214 91 177 86 207 205 116 8 189 198 11 229 169 145 117 201 230 190 243 148 109 138 45 1 223 150 249 23 85 122 19 101 15 96 208 197 218 142 187 188 110 135 99 40 180 247 153 128 62 41 242 75 6 58 184 52 94 219 140 92 100 44 118 220 226 152 132 46 196 17 119 42 71 28 73 98 2 183 239 134 213 133 181 83 174 13 103 87 102 161 57 61 160 72 193 172 202 49 211 95 141 20 123 104 78 5 200 231 155 51 149 43 125 235 170 245 54 93 29 124 7 120 39 241 53 10 136 63 30 25 107 129 33 228 168 227 16 222 36 212 159 > 36 1 1.5 10 -0.64 11 -0.49 12 0.96 13 0.3 14 0.37 15 0.06 16 0.41 2 -0.57 20 0.09 21 -0.01 22 0.57 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.47 28 0.05 29 -0.15 3 -0.65 30 -0.15 31 0.22 32 0.37 4 -0.65 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.28 50 0.06 51 0.15 52 0.15 6 -0.52 7 -0.52 8 -0.73 9 -0.38 > 9 > 14 1 10 donor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 donor 4 13 17 18 19 hydrophobe 5 1 10 16 20 21 rings 5 5 28 29 30 31 rings 6 20 21 23 24 25 26 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0093382200000004 > 71.9919 > 71.227 > 10074138 170 18188759690538190331 10165383 225 18338527364824049597 10305334 12 16474513259414513330 10906281 52 17346308350468537288 1100329 8 18120925119263947022 11070050 100 18340768135467453289 12160290 23 17903883941885356814 12522641 24 17910113505067305761 12597179 24 18413108346574159703 12788726 201 17681264783412040966 13692114 37 18270942627444042487 15295992 7 17988354970782865996 15338160 23 18120652702446974004 15629462 23 17200823024278965886 20600515 1 17102817260446559015 21033648 29 18338222783103212661 23559900 14 17681274352620860909 24893989 43 15440248885705624465 25222932 49 15938699279348972193 3052486 1 18115029743794121943 3380486 77 15239480883913343724 35225 105 17693047093927610547 4058900 60 18267873774226056868 469060 322 18115012100769889405 495365 180 17902213539136820085 508706 21 18268712877633342587 5265222 85 18189073000709343478 552612 73 17983865768113180032 563151 248 17676478455020583272 653340 110 18338514261311313579 81228 2 17834082592899686628 9777508 108 18411697733485738239 > 581.69 9.2 5.48 2.32 0.88 6.65 0.56 -8.15 1.45 5.82 1.16 -0.83 -1.03 2.5 > 1234.936 > 328 > 2 5 10 $$$$