21926856 -OEChem-05102419383D 85 91 0 1 0 0 0 0 0999 V2000 1.6475 2.6960 2.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4278 -2.2168 0.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9325 -0.5042 1.1744 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2173 3.0474 0.0293 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0188 1.0435 1.7644 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3899 1.7539 0.4321 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9604 -3.6094 0.2967 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6413 0.9681 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 1.3440 1.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6081 1.4302 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1944 2.7746 1.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 2.8694 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 1.6434 1.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3118 0.0066 0.8003 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2063 -1.0307 0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1752 -1.4499 1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7152 4.3983 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6798 -0.6085 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8232 -1.7732 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1431 4.5462 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7996 0.2378 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0850 3.5458 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9480 -2.7623 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3679 0.1544 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5086 3.6682 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8245 -4.1623 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4337 1.2186 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2548 -2.4368 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3724 1.1232 -0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1126 -4.6796 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1371 -0.6443 -1.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4371 2.6629 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7539 -5.0566 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1609 1.3342 -1.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3845 -6.0519 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9181 -0.4445 -3.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 -6.4319 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9139 0.5301 -3.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 -6.9197 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1236 3.0020 -1.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5902 1.4146 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9828 2.0716 -2.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4495 0.4844 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1457 0.8130 -1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6742 1.1860 2.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5178 0.6983 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 0.7759 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 1.3684 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1952 2.8269 1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 3.5076 2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8369 3.5708 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0766 3.0801 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2878 0.4412 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8934 -1.1233 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2323 -2.3846 1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7941 1.5027 2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0744 5.1578 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 4.5958 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7653 -1.5971 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8186 -0.7821 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0699 -2.1423 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2327 -0.8620 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4845 5.5599 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2073 4.4893 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7365 2.5181 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0865 3.7136 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8922 4.6824 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5069 3.5296 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3028 1.5913 2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7576 -1.4874 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0182 2.5034 0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9592 -3.6800 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3639 -1.4072 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2624 -4.6931 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9362 2.0927 -1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3929 -6.4326 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7443 -1.0572 -3.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1890 -7.1264 -0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5086 0.6684 -3.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 -7.9917 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0019 3.9789 -2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 1.1480 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5244 2.3271 -3.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5753 -0.4964 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8142 0.0883 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 56 1 0 0 0 0 6 27 1 0 0 0 0 6 29 1 0 0 0 0 6 71 1 0 0 0 0 7 28 1 0 0 0 0 7 30 1 0 0 0 0 7 72 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 12 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 53 1 0 0 0 0 16 19 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 20 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 21 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 23 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 22 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 24 1 0 0 0 0 21 27 2 0 0 0 0 22 25 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 26 1 0 0 0 0 23 28 2 0 0 0 0 24 29 1 0 0 0 0 24 31 2 0 0 0 0 25 32 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 30 1 0 0 0 0 26 33 2 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 29 34 2 0 0 0 0 30 35 2 0 0 0 0 31 36 1 0 0 0 0 31 73 1 0 0 0 0 32 40 2 0 0 0 0 32 41 1 0 0 0 0 33 37 1 0 0 0 0 33 74 1 0 0 0 0 34 38 1 0 0 0 0 34 75 1 0 0 0 0 35 39 1 0 0 0 0 35 76 1 0 0 0 0 36 38 2 0 0 0 0 36 77 1 0 0 0 0 37 39 2 0 0 0 0 37 78 1 0 0 0 0 38 79 1 0 0 0 0 39 80 1 0 0 0 0 40 42 1 0 0 0 0 40 81 1 0 0 0 0 41 43 2 0 0 0 0 41 82 1 0 0 0 0 42 44 2 0 0 0 0 42 83 1 0 0 0 0 43 44 1 0 0 0 0 43 84 1 0 0 0 0 44 85 1 0 0 0 0 M END > 21926856 > 1.6 > 2 285 212 574 662 852 859 575 868 903 465 482 13 593 218 347 775 203 823 61 870 239 531 674 934 759 91 658 413 104 588 783 284 207 137 302 613 576 141 49 381 85 578 806 700 638 228 130 614 419 390 652 581 376 154 958 108 467 751 197 118 959 448 955 317 549 360 7 420 9 555 794 803 930 606 615 15 342 880 807 198 567 411 248 708 542 182 122 175 345 252 101 72 105 566 353 361 599 554 201 17 734 530 356 738 180 362 355 121 744 287 408 63 830 301 969 184 354 320 185 629 663 336 266 43 459 206 178 746 265 687 288 468 479 579 731 268 156 730 316 452 31 280 50 456 963 282 375 577 310 702 939 160 59 660 582 225 900 666 380 6 539 526 155 168 522 389 925 94 237 494 374 254 729 940 127 668 66 196 366 256 70 543 685 213 826 932 490 683 908 303 647 217 373 202 619 814 283 453 392 813 326 275 931 866 57 590 771 438 165 95 403 293 20 16 784 464 923 831 496 281 681 425 378 513 843 289 116 965 110 337 721 816 166 14 480 3 153 523 258 556 677 611 562 697 1 705 358 77 484 232 493 514 621 132 135 506 657 120 84 457 516 617 444 942 740 400 29 655 253 78 546 365 298 81 682 87 279 641 109 297 352 333 946 79 152 69 335 107 235 736 500 74 124 200 100 18 62 399 748 117 869 720 706 25 667 747 269 186 5 149 343 834 824 19 580 675 587 71 538 334 167 415 618 600 431 427 114 788 54 139 341 262 902 10 447 308 404 33 954 462 517 640 491 540 291 40 22 75 32 111 136 55 417 434 145 12 58 393 215 193 238 64 469 779 277 28 315 113 306 340 424 656 26 138 189 346 188 227 23 441 233 73 82 53 42 571 646 473 527 529 591 60 44 176 323 485 272 36 273 67 > 56 1 -0.57 11 0.27 12 0.27 13 0.57 14 0.36 15 0.57 16 0.3 17 0.27 18 0.18 19 0.18 2 -0.57 21 -0.18 23 -0.18 25 0.14 27 -0.3 28 -0.3 29 -0.15 3 -0.66 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.81 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.73 56 0.37 6 0.03 69 0.15 7 0.03 70 0.15 71 0.27 72 0.27 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 0.36 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 > 11.6 > 15 1 1 acceptor 1 2 acceptor 1 4 cation 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 5 6 21 24 27 29 rings 5 7 23 26 28 30 rings 6 24 29 31 34 36 38 rings 6 26 30 33 35 37 39 rings 6 3 5 8 13 14 15 rings 6 32 40 41 42 43 44 rings 6 4 8 9 10 11 12 rings > 44 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 014E93C800000002 > 107.4137 > 76.312 > 10049733 162 18410293614419211823 10940486 97 18262237845426053557 11136131 41 17974836277957113355 13692115 46 18336562576663961559 14068700 675 18118121609889542510 15131766 46 15359136809101636020 15444296 7 17894355492494059445 15664458 18 18410844465993144789 15890870 6 18336818724877624877 16090146 7 18270696272077281745 18365409 1 18335986440654364077 21716022 299 17546747292406945172 21779490 112 18339651053080814805 21792938 79 15069192336533058519 23576562 1 18189059852944570877 255183 451 17766566033372067094 3103668 31 18338237201424028171 4461854 278 18410865361151315001 5776283 40 18412820292435519385 6703917 75 18410859828780191925 > 868.86 22.49 9.08 2.09 12.88 18.71 0.96 -19.45 18.29 -17.62 0.04 3.55 -1.37 1.83 > 1905.295 > 467.7 > 2 5 10 $$$$