1132 -OEChem-03112023053D 45 46 0 1 0 0 0 0 0999 V2000 1.0184 2.6484 -1.6640 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 -0.7417 -0.2967 P 0 0 2 0 0 0 0 0 0 0 0 0 1.5454 -2.2074 0.4532 P 0 0 0 0 0 0 0 0 0 0 0 0 3.2588 0.7045 -0.2512 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0639 -1.6865 0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3282 -0.5469 0.5812 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2181 -1.2843 -1.6767 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 -3.1786 -0.8353 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 -3.2335 1.6874 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 -1.1189 0.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1705 2.2774 -0.5000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.9715 -1.3234 0.6263 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5794 -1.5364 -1.3291 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2763 0.7933 1.6514 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2468 2.3406 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 2.5401 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5828 2.0716 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 2.6702 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 2.4197 -1.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9837 1.3202 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8867 0.5985 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7222 2.1892 1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6963 -0.0026 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3467 -0.2090 -1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3887 -2.0203 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6695 -3.4842 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8934 2.5903 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1506 2.5475 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1201 3.1407 1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9763 3.3387 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2611 2.4121 -2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3474 0.6593 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9239 1.4680 1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2504 1.2431 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 2.1862 2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3766 3.0172 2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7168 0.1458 -2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5831 1.7281 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8416 0.2948 2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0646 -3.7645 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7477 -4.0448 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4037 -3.7701 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 -0.1160 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8136 -3.5613 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 -3.6258 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 2 0 0 0 0 4 20 1 0 0 0 0 6 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 19 2 0 0 0 0 12 23 2 0 0 0 0 12 25 1 0 0 0 0 13 24 1 0 0 0 0 13 25 2 0 0 0 0 14 23 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M CHG 1 11 1 M END > 1132 > 1 > 2 111 420 886 401 82 581 107 466 10 811 839 333 749 144 37 833 339 80 195 137 847 700 829 204 684 430 309 547 637 307 722 85 243 410 486 761 780 635 91 776 191 149 23 93 44 862 851 813 751 193 83 679 69 34 250 601 56 718 719 804 14 320 737 22 821 114 35 3 254 723 571 203 300 125 648 887 555 301 4 179 850 324 800 884 527 86 36 742 495 236 255 48 686 29 40 359 783 77 714 113 656 216 279 15 1 99 448 7 827 734 6 856 96 100 867 121 304 115 43 592 793 312 814 782 155 625 875 122 33 262 381 13 487 285 75 159 166 354 812 235 739 146 17 414 67 30 47 274 20 5 692 221 291 689 164 594 802 134 407 140 280 232 584 441 671 363 116 241 139 649 370 87 175 791 237 109 27 234 181 247 117 779 31 645 209 470 647 362 297 823 641 147 246 612 18 369 256 432 58 101 622 386 652 271 765 282 153 98 97 24 583 9 72 655 314 233 668 265 553 337 540 388 757 130 794 223 691 365 364 627 313 273 214 447 249 452 11 577 397 28 141 508 286 889 66 712 128 640 390 490 493 550 845 620 8 573 526 402 340 54 399 409 626 467 391 211 119 551 25 787 743 64 106 375 55 367 207 341 124 427 662 143 750 617 275 269 208 196 202 224 306 451 336 257 596 366 > 33 1 -0.08 10 -0.7 11 -0.18 12 -0.62 13 -0.62 14 -0.9 15 0.15 16 -0.14 17 0.66 18 0.18 19 0.22 2 1.51 20 0.28 21 -0.14 22 0.18 23 0.41 24 0.16 25 0.48 26 0.14 3 1.51 31 0.15 37 0.15 38 0.4 39 0.4 4 -0.55 43 0.5 44 0.5 45 0.5 5 -0.54 6 -0.77 7 -0.7 8 -0.77 9 -0.77 > 8 > 11 1 10 acceptor 1 14 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 12 13 25 cation 3 12 14 23 cation 4 3 8 9 10 anion 5 1 11 15 16 19 rings 6 12 13 21 23 24 25 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0000046C00000002 > 3.9446 > 56.003 > 11513181 2 17987244519789147878 12054548 360 18265045843245802424 12156800 1 14182032378584568431 12553582 1 18339355262677321719 12596599 1 18059029352990653411 12892183 10 17701257173054276689 13122387 1 16538194412863128994 13140716 1 18342175613150568521 13533116 47 18056757848642142765 13583140 156 17702368736344844337 14251757 5 17402907622056980534 1813 80 17894629300880488221 20291156 8 18411418418698209852 20764821 26 17898865809096917722 20775530 9 18339355395958802327 20905425 154 18341614883737314181 21673915 165 18269269239075211912 392239 28 18200859730835866136 463206 1 18337678615082877177 469060 322 17968394350460396392 6287921 2 18270124641931293935 7097593 13 18129383868300888089 > 485.61 8.26 4.55 1.59 1.3 1.53 0.04 4.91 -0.56 0.13 0.15 -0.03 -0.51 -0.36 > 969.924 > 290.6 > 2 5 10 $$$$