24793603 -OEChem-04252406353D 58 62 0 1 0 0 0 0 0999 V2000 -4.6330 -3.4521 -1.6070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0079 -3.4172 1.5937 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 2.4752 3.4921 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1022 1.0198 -0.7979 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3565 1.0501 1.4099 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 3.0951 1.6491 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0161 1.1726 1.3105 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 1.6827 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1102 2.9571 0.4124 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8080 -0.1163 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6928 1.4380 -2.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9540 -0.0745 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2378 1.1645 -2.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9893 4.2165 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3157 -1.1455 -1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 -1.1127 1.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0003 -2.1707 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2605 -0.1346 -2.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6089 2.2101 -2.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1632 -2.1565 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 2.2185 2.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6059 -0.3878 -2.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 1.9568 -3.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4527 0.6578 -2.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 0.5184 1.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 1.0752 3.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 -0.6673 1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8913 0.3872 -3.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0058 -0.6860 1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8632 -1.8016 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 -2.9733 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5941 -1.8390 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4516 -2.9548 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4463 -4.2057 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3798 3.0082 -0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9293 2.5031 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 0.9269 -2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 4.2818 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3774 5.1252 0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5555 4.2047 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5728 3.8720 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1832 -1.1509 -2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7667 -1.0940 2.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 -0.9655 -2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2344 3.2267 -2.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9827 -1.4039 -2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6045 2.7798 -3.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1938 0.7458 3.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4848 0.5138 -2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0362 -0.6326 -3.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2753 1.0670 -3.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6283 0.1893 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7972 -1.8039 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6587 -1.8414 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8358 -3.8324 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2899 -3.9581 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7772 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8074 -4.8427 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 6 41 1 0 0 0 0 7 21 2 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 2 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 17 20 2 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 19 23 2 0 0 0 0 19 45 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 28 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 32 1 0 0 0 0 29 52 1 0 0 0 0 30 33 2 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 24793603 > 1 > 1 131 533 88 248 140 53 437 44 213 164 243 56 456 27 511 385 195 295 187 82 432 465 12 134 544 209 536 128 333 271 2 446 78 377 237 180 422 337 98 185 351 99 405 387 418 382 68 228 307 4 95 37 349 30 423 137 104 74 50 329 102 518 403 10 135 215 388 57 373 154 314 335 410 492 389 43 19 407 315 116 257 23 264 54 391 58 291 38 41 398 153 216 546 93 313 31 26 39 16 463 143 152 22 166 188 40 167 115 278 404 136 420 66 506 182 281 392 147 170 259 127 413 132 334 369 457 178 108 80 325 347 393 3 370 33 122 121 231 268 110 61 101 528 197 81 59 47 151 60 20 202 9 274 46 200 289 36 29 402 138 210 91 34 7 502 103 468 87 303 42 144 83 107 24 55 113 6 18 11 126 149 411 15 539 8 71 49 14 > 45 1 -0.18 10 -0.15 11 0.4 12 0.23 13 -0.14 15 -0.15 16 -0.15 17 0.18 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 0.46 22 -0.15 23 -0.15 24 -0.14 25 0.17 26 -0.11 27 0.05 28 0.14 29 -0.15 3 -0.08 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 0.14 4 0.05 41 0.4 42 0.15 43 0.15 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 -0.85 7 -0.57 8 0.01 9 0.55 > 6 > 8 1 6 donor 3 4 5 8 cation 3 6 7 21 cation 5 3 7 21 25 26 rings 5 4 5 8 10 12 rings 6 10 12 15 16 17 20 rings 6 13 18 19 22 23 24 rings 6 27 29 30 31 32 33 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 017A520300000001 > 74.5817 > 40.707 > 10305334 12 14532413556135779962 10721379 63 16371557245716780437 107951 10 17479165371697237409 11421498 54 18195273167514509478 11552529 35 18194108634361528046 11607047 403 16195085770812962735 11763715 3 18341327868506232839 12047536 79 17916599781783221947 12156800 1 17771095733367099480 12633257 1 17275103968141064051 13383661 66 16527562663820051306 133893 2 16443647747408872436 13636023 20 16662043853866952199 13726171 33 17489044660542112952 14040221 304 11316264559745157395 14279260 333 14929306626831436890 15064986 96 16702303476855033115 15484559 13 15868295504874313237 15721738 202 17968957356217056106 16090146 7 17899134924007089005 19026451 147 17386005143076835794 20775530 9 18261386720078408307 21796203 349 17132112459996101738 35225 105 17046819760435662292 469060 322 16309577839493334872 57527452 28 17473556754299123561 6669772 16 17544486709148256348 > 687.37 8.82 4.98 4.03 4.36 1.3 -1.37 11.75 0.75 0.44 1.28 -3.31 -2.76 -0.27 > 1483.271 > 384 > 2 5 10 $$$$