53347930 -OEChem-04242416223D 58 61 0 1 0 0 0 0 0999 V2000 -2.9874 -0.7568 1.6071 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9082 2.8264 -0.9827 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2253 0.4242 1.9353 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1367 -1.8439 2.5447 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 -1.4943 -0.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2594 2.7038 -0.2889 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6840 -1.1404 0.7308 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 -1.3901 0.1302 N 0 0 2 0 0 0 0 0 0 0 0 0 0.1797 0.8131 -0.8200 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 0.3910 -0.4087 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8600 -0.4109 -0.8516 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2423 -0.7290 -2.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0332 -2.1917 -2.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 -2.5190 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3614 -3.1687 -1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3800 -0.4463 -0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5957 -0.2462 1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7935 1.0425 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6702 -1.1312 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5433 1.1729 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0657 1.4464 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9424 -0.7272 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1403 0.5615 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7150 1.1455 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5629 2.4858 -0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9910 0.5589 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1176 3.5570 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9885 1.3227 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2346 -0.7758 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2297 0.7521 0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4758 -1.3465 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4733 -0.5825 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6584 -0.3033 1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2381 0.5923 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6935 -0.0865 -2.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3054 -0.4886 -2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6524 -2.4147 -3.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 -2.3483 -3.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3758 -3.2701 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1325 -2.1746 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4264 -3.5613 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9006 -4.0318 -1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4263 1.5922 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9333 1.6995 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5400 -2.1400 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7790 -1.4163 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1335 0.8703 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3017 3.2723 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7101 3.7619 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3601 3.1647 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4538 4.5150 -0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8298 2.3602 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4748 -1.3901 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9582 1.4004 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6603 -2.3863 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9377 0.5364 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3319 0.0264 2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5593 -0.9085 1.4966 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 8 1 0 0 0 0 1 17 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 5 16 2 0 0 0 0 6 21 1 0 0 0 0 6 27 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 9 43 1 0 0 0 0 10 20 2 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 16 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 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 21 2 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > 53347930 > 1 > 1 187 186 197 50 252 164 75 223 160 220 247 111 116 168 125 161 93 3 195 128 231 232 221 126 146 194 183 179 246 7 64 210 133 203 114 68 130 239 190 206 238 98 59 204 47 8 249 90 162 94 180 32 176 217 167 234 229 122 196 207 157 38 208 226 138 20 131 228 230 25 163 33 103 240 241 97 141 91 244 104 40 154 245 147 84 198 61 170 225 177 193 251 82 175 235 31 79 120 215 236 178 78 74 156 202 172 127 199 56 248 15 200 45 36 88 109 209 185 153 62 143 250 201 100 222 132 152 12 216 58 243 21 121 96 218 48 73 142 92 87 34 70 219 214 95 102 37 137 67 233 23 83 124 150 17 49 182 148 108 86 140 107 52 44 237 24 191 169 224 46 213 145 35 13 242 55 112 19 43 165 117 60 106 101 72 155 134 123 18 192 80 77 9 41 81 211 11 16 54 149 5 63 2 158 118 110 189 22 144 89 29 227 69 6 139 135 129 26 205 136 4 39 159 166 173 53 27 174 115 99 113 151 105 65 181 42 212 119 188 28 184 171 71 10 14 57 51 66 85 30 76 > 40 1 1.45 10 -0.57 11 0.42 14 0.36 16 0.57 17 -0.01 18 -0.15 19 -0.15 2 -0.08 20 0.44 21 0.08 22 -0.15 23 -0.15 24 0.17 25 -0.11 26 0.05 27 0.28 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 0.08 33 0.28 4 -0.65 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.36 7 -0.36 8 -0.85 9 -0.49 > 9.2 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 2 10 20 24 25 rings 6 17 18 19 21 22 23 rings 6 26 28 29 30 31 32 rings 6 8 11 12 13 14 15 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 5 > 032E065A00000001 > 89.3564 > 50.767 > 10076449 9 8934991590979158445 100830 39 18335420136775206493 10299344 5 16877666764413331344 10305334 12 18411982489612566502 10454371 7 9943803404535564144 10577160 183 18200579333284179223 10674148 151 17240201032743476768 11387372 6 17241334693466364971 11973863 73 17749941164699381616 12107183 9 18411700993534506668 12128747 34 17968098569311444243 12373685 5 15267339592372975644 12838863 1 18334856165367836645 12988421 55 17702965685775870955 13383668 254 16915915514718122128 13631057 29 9439396922276624485 13673619 4 16081086000263576884 13690498 29 13190330288447965278 13885169 127 18187365411136678848 14118638 360 12685079377148217288 14279260 333 17822845382606307392 14347424 109 18336547205408915352 14444916 359 16226047782006678986 14675019 173 17385726893837089932 14856354 85 16660651764850918907 15021287 119 18186802521550241829 15131766 46 17537734560749661317 15183329 4 16660363692662205576 15352257 5 16877941638046615474 15461852 350 16343419604631519836 15849732 13 18342177760570757044 18603816 31 17894910779893827194 19315958 150 17775567529748418262 20105231 36 12107791800073820088 20511986 3 17988918998836395178 21150785 3 10879991363714180474 21403212 168 18413108342680093143 21639891 77 17487902418326848211 21859007 373 18339928099809541525 22149856 69 18343295982574429184 23522609 53 16806758151146813100 2838139 119 18411420614360382789 3504750 166 18057038228007626751 4325135 7 10807933760574894473 444769 64 18410004429643824134 5381727 24 18114185255568206483 6009941 240 18114184111767189928 6058803 2 17837771497518764980 6086070 43 16415184711449402138 6371380 46 17894915139353450544 6691757 9 17060344049546728807 > 642.53 24.43 3.06 1.78 39.78 1.06 -0.15 1.74 11.1 -3.53 -1.36 -1.61 -1.04 -0.62 > 1356.173 > 361.7 > 2 5 10 $$$$