8446030 -OEChem-05072413553D 51 53 0 1 0 0 0 0 0999 V2000 3.6394 -2.3637 -1.0756 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 2.4868 0.5512 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5223 -1.5785 0.4612 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0106 1.2278 -0.8712 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6306 0.3732 -0.1793 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5948 1.0656 -0.1729 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9117 -3.3699 0.0682 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9793 0.8126 -1.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 0.4367 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4158 1.1418 -1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4028 1.0490 -1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 0.6673 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7081 -1.1457 -0.4105 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1349 0.0826 -1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5273 1.4876 0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6406 -0.7696 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3208 1.6306 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0294 0.2873 1.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9499 0.0501 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6025 -2.0304 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5400 -1.1815 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7344 0.9750 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8581 -1.4742 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 0.6821 1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6143 -0.5424 0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 2.2176 -0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 1.4172 -2.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 -0.2448 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0724 -0.6192 0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4626 0.7390 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 1.7840 -2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5620 0.0944 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0968 0.6765 -2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5925 2.1237 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 1.7052 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8413 0.0183 1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2858 -1.7166 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9474 0.5971 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4254 -0.2154 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3617 2.0021 0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 2.2052 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9105 -1.6530 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5746 -0.3715 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7756 0.6132 2.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1987 -0.1540 2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 1.9389 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8138 -3.7175 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2393 -4.0643 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3111 -2.4238 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6418 1.4081 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6407 -0.7701 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 17 2 0 0 0 0 3 20 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 26 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 20 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 17 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 M CHG 1 4 1 M END > 8446030 > 1 > 1 33 506 7 379 88 153 366 295 300 460 451 84 217 178 108 103 192 307 387 36 214 359 238 141 30 69 211 100 251 15 90 98 484 378 266 226 24 476 53 259 162 83 9 249 82 422 26 202 17 444 71 149 209 264 342 94 10 503 16 8 124 12 233 3 18 114 205 143 62 343 199 173 195 174 244 47 312 221 42 46 91 39 44 45 5 73 212 85 51 332 2 55 21 284 329 288 410 130 11 448 48 350 40 50 20 253 351 311 14 457 126 59 113 64 76 298 19 4 13 334 203 281 6 183 70 43 352 102 35 154 207 369 > 30 1 -0.18 10 0.56 11 0.37 12 0.37 13 0.06 14 0.3 15 0.3 17 0.57 19 0.1 2 -0.57 20 0.57 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.45 3 -0.57 4 -0.96 46 0.15 47 0.37 48 0.37 49 0.15 5 -0.84 50 0.15 51 0.15 6 -0.66 7 -0.8 8 0.5 9 0.5 > 7.4 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 7 donor 6 19 21 22 23 24 25 rings 6 4 5 8 9 11 12 rings 6 6 13 14 15 16 18 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0080E04E00000001 > 75.5594 > 45.674 > 10 15 16702301277842580280 11089746 13 9583517603625831068 11135609 12 18188220883054953715 11370993 144 17988366974994600469 12166972 35 14418141712050150974 12236239 1 17894633673251803085 12596602 18 16271922731585930878 12616971 3 17676494955509662557 12633257 1 16773515585269593071 13583140 156 17917418809722373004 13668630 136 15140965037016612088 13782708 43 18115582631346089610 13862211 1 16805318873583619048 14251751 18 18409449210832287570 14341114 176 18272091574065929528 14739800 52 9943237057568902774 15183329 4 18040433300319995426 15188451 53 18334569153044287613 15348495 7 18273492394760681280 15537594 2 17676205732395976539 15799311 1 18339943553333590942 17349148 13 17022908930153493072 17780758 139 18413390943180737545 17844677 252 18412546492207060216 17857418 61 18334293171446754030 17913733 40 16200434650263804358 1813 80 17458633297718000894 18222031 100 17312820464269529412 18927931 339 18113338596321351485 19377110 9 18341620338620638460 20028762 73 18040156227552914242 21623969 137 17989486321166822302 21673915 165 18409727352893413974 22061861 79 13623527940127325466 23402539 116 16588020182619688396 23559900 14 18339067289653079897 255183 451 8210708033304996457 2838139 119 9583519819787024002 312425 54 18271811181109403562 32027 91 17976813186804891790 3383291 50 18260554467803206859 351380 3 17458345234256293328 397830 11 18341882048468907896 4073 2 18412826863598130858 4340502 62 18131346402551860718 5104073 3 18129656388591800018 559249 180 18040150700383242717 5924683 9 18201716297511916959 7495541 125 18201433714354782496 8863177 126 18268713819017482582 > 484.7 16.22 2.42 1.43 8.6 1.52 0.29 5.07 -5.97 -1.84 0.14 0.03 -0.38 0.47 > 1001.292 > 276 > 2 5 10 $$$$