20899353 -OEChem-05042415413D 59 62 0 1 0 0 0 0 0999 V2000 7.4921 -3.5467 -1.2982 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 1.3837 0.0300 S 0 0 1 0 0 0 0 0 0 0 0 0 -0.2121 2.8813 0.4619 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1306 4.5565 -0.4158 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8759 0.4232 -0.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1708 -0.4145 -0.0463 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7054 2.2966 -0.6713 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0611 0.6203 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 0.0212 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0701 1.8551 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 1.2629 -1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3891 -1.7385 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3247 3.6243 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7008 -2.7656 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3029 -2.1040 1.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9135 -4.0798 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 3.8734 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7997 -2.4202 -2.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5155 -3.4181 2.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -4.4058 1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1306 4.9693 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2400 -5.1568 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0534 3.3522 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 4.6321 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 2.4384 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8829 0.5107 1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7863 -0.5044 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0648 -0.1328 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 -1.8058 0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9033 -1.0758 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1735 -2.7488 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4578 -2.3837 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0867 0.2417 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7161 0.8972 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2542 0.2354 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 -0.7734 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 2.6567 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5433 1.6279 -1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3317 1.0122 -2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 1.6338 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0597 -1.3525 2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6423 -2.9307 -2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8750 -2.7000 -2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9756 -1.3540 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4420 -3.6723 3.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9840 -5.4244 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 5.8980 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2446 -5.0105 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2180 -6.1479 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5105 -5.1782 -1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 5.2471 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 1.7836 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7751 3.0119 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4770 1.2459 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 0.0258 1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4219 0.8835 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3359 -2.1009 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9014 -0.7770 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 -3.7641 -0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 5 2 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 17 1 0 0 0 0 3 23 1 0 0 0 0 4 13 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 21 2 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 M END > 20899353 > 1.2 > 1 80 90 70 4 287 511 255 587 187 471 5 266 203 21 599 499 40 308 9 334 114 183 360 441 274 524 225 33 81 267 46 230 341 380 26 174 577 39 100 376 10 315 8 15 50 19 252 369 286 624 163 25 539 288 91 223 166 48 226 66 172 16 295 432 299 38 211 537 13 133 638 173 27 633 254 259 458 18 620 143 45 175 20 385 610 634 44 88 576 105 11 269 76 74 7 155 60 53 359 541 611 415 124 136 342 29 55 106 30 87 101 59 194 293 411 95 588 36 319 64 636 613 24 322 313 161 58 420 17 331 222 31 448 241 228 111 270 129 644 23 356 116 358 22 96 52 604 214 398 244 285 279 3 2 69 154 165 445 75 655 82 641 99 93 84 145 297 102 373 623 125 340 612 42 186 282 367 110 28 637 502 436 594 248 169 546 249 251 167 51 619 62 422 210 107 196 41 132 113 466 386 615 > 41 1 -0.18 10 0.3 11 0.3 12 0.1 13 0.71 14 -0.14 15 -0.15 16 -0.14 17 0.05 18 0.14 19 -0.15 2 0.11 20 -0.15 21 -0.15 22 0.14 23 -0.04 24 -0.15 25 0.37 26 0.34 27 -0.14 28 -0.15 29 -0.15 3 -0.28 30 -0.15 31 -0.15 32 0.18 4 -0.57 41 0.15 45 0.15 46 0.15 47 0.15 5 -0.5 51 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.84 7 -0.66 8 0.37 9 0.37 > 8.2 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 5 3 17 21 23 24 rings 6 12 14 15 16 19 20 rings 6 27 28 29 30 31 32 rings 6 6 7 8 9 10 11 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 013EE61900000001 > 85.8675 > 40.598 > 10049733 130 17986370374076075447 10290309 65 17615403663019919773 10462674 296 17912068754120743502 10622 236 17196558323718572759 10838868 158 18338249193310406518 10928967 22 18054519272194213398 11227688 84 18196084662746442540 11285246 1 17822291318323264128 11315621 246 18119252766847340500 11409948 41 17479158118458396079 117089 54 18338802333236608094 12107183 9 18341345478415284145 1361 87 18340199701062210900 14251757 5 18265613170013771008 14444916 359 17836094372629821593 15320295 44 18188508899773531868 15361156 5 18261967318299881098 15927050 60 17476630980827891333 16719943 64 17977379434838885528 16991981 162 18265048024926055474 16993438 75 18338518517418299082 17492 89 18123466343958790073 17909252 39 18339083812988444880 19301676 85 18410282602366171279 19311894 1 18409729530240964178 19315092 285 17413313821071727523 19611394 137 18198605676612529392 19958102 18 17902504892548925916 20101258 96 18410293648684283779 20775530 9 18114177587680023920 21133665 82 17909548355340652526 23379529 103 18411136918426754608 23466295 7 18410580556541780320 3383291 50 18338790097207149817 395649 100 18263930935247492806 404807 14 18339641265273112839 437795 150 18126023581121739982 437795 96 18200036114600803182 4435113 14 17988368040631975406 44880168 125 18272650117108618371 49967989 163 18195259828105970974 508706 21 18335134293521356794 5309563 4 18266171919188665122 54324442 115 18267022756362805226 56633871 153 18339647832235241817 613672 6 18193531566781396408 6201320 221 16977850119378835159 > 636.69 15.69 8.72 1.4 29.23 2.99 0.19 -22.72 -2.28 -7.48 -0.89 -1.1 -1.28 2.62 > 1339.853 > 362 > 2 5 10 $$$$