4893183 -OEChem-04252405593D 60 64 0 1 0 0 0 0 0999 V2000 -3.3310 0.2411 1.8188 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 1.5412 -2.9144 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0006 -2.8456 -0.0559 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2921 -1.1564 -1.4522 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6282 0.1729 -0.7432 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5894 0.9491 -0.7310 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6555 -0.3543 -0.4585 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.7571 2.1072 3.6159 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4113 2.6122 0.1358 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1523 2.9128 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 -0.1064 -1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3261 1.0762 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 1.8416 1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9123 1.7241 -1.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 1.9538 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2487 -0.9322 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5618 -1.2680 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0013 0.6870 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1071 2.6243 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8014 -1.5507 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9984 1.9887 2.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 0.0839 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3459 2.0212 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4123 0.7510 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7752 -0.7433 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6732 -1.6075 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1577 -2.8752 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6749 0.5226 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2653 -2.2715 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6379 -0.6237 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4405 -1.6058 1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7193 -0.6932 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3361 -2.6712 1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6147 -1.7586 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4231 -2.7475 0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2204 3.5964 0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8949 3.7042 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 3.2753 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8481 -1.0074 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7852 0.1998 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1007 -1.2129 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6430 -1.8373 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8811 -0.8169 -2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0573 -2.2114 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 0.1405 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 3.6164 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2328 2.5889 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8498 0.3293 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5824 -1.3397 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4766 -3.8521 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2978 0.7392 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 1.4172 -0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 -3.1863 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 -2.2422 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 -2.2842 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5953 -1.5582 1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8772 0.0704 -1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1863 -3.4418 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4609 -1.8186 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1201 -3.5772 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 14 2 0 0 0 0 3 20 1 0 0 0 0 3 27 1 0 0 0 0 4 22 1 0 0 0 0 4 29 1 0 0 0 0 5 24 1 0 0 0 0 5 28 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 21 3 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 36 1 0 0 0 0 10 14 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 13 2 0 0 0 0 13 21 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 23 2 0 0 0 0 19 46 1 0 0 0 0 20 25 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 56 1 0 0 0 0 32 34 2 0 0 0 0 32 57 1 0 0 0 0 33 35 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > 4893183 > 1.2 > 2 270 89 551 475 532 510 609 457 487 529 703 704 698 620 794 407 806 582 622 251 431 14 428 120 571 579 205 720 133 531 711 336 625 669 678 695 709 725 427 674 93 412 399 405 511 680 721 671 614 13 517 35 616 727 139 404 690 20 562 180 763 793 100 54 387 150 155 337 549 519 807 742 381 140 663 289 548 338 587 31 436 269 29 786 227 169 610 560 696 297 724 125 135 49 675 351 334 62 433 5 395 652 492 109 143 586 22 242 700 540 465 533 210 670 420 317 630 501 163 375 738 419 34 81 244 91 772 598 76 257 581 503 92 187 153 518 66 65 265 256 132 397 366 44 644 43 274 280 290 341 693 544 550 208 316 123 214 176 291 435 28 795 321 188 648 53 255 413 50 195 223 472 377 19 605 137 10 156 102 760 597 752 477 126 27 484 23 545 145 320 276 113 310 302 689 552 7 356 78 448 368 607 172 36 486 456 225 766 39 706 37 539 4 667 32 653 196 211 128 185 55 47 707 408 121 177 1 6 51 221 151 292 233 191 443 61 768 506 8 124 96 383 603 672 136 523 423 112 104 394 11 144 17 764 164 42 3 52 220 88 16 259 160 277 59 9 127 71 186 353 58 228 122 45 41 21 > 46 1 -0.33 10 0.06 11 0.57 12 0.21 13 -0.07 14 0.57 15 -0.14 16 0.5 17 0.45 18 -0.15 19 -0.15 2 -0.57 20 -0.04 21 0.49 22 0.08 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.01 28 0.42 29 0.28 3 -0.28 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.36 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.47 60 0.15 7 -0.81 8 -0.56 9 0.28 > 8.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 acceptor 5 3 20 25 26 27 rings 6 1 6 7 11 12 16 rings 6 15 18 19 22 23 24 rings 6 30 31 32 33 34 35 rings 6 6 9 10 12 13 14 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 004AA9FF00000002 > 107.8511 > 55.846 > 11297750 10 18410001156990754669 11386260 185 15936697055462550646 11456790 92 18131082567164325051 11621639 179 7997702956299997143 12539745 222 18342178839515468369 13248334 5 17975135649440684020 13560911 43 18334010575531480502 13782708 43 18261106391662189100 14068700 675 18272093802874543992 14664723 55 8214143006113046922 14705955 166 14764082138130272891 14931854 50 15936400144178016081 15064981 194 12035747391996284645 15064986 266 17603875485450281733 15131766 46 9222938254380908272 15198563 99 16588291784088644037 15510800 12 18261402164870351899 18393751 57 12679467477878663501 19841028 212 18411982502791919130 2026 5 18114738236180542290 20691028 202 10159397831181037738 21033650 10 16370998552134128253 21307412 95 17458350788260989315 21344244 181 17676766582421444913 21987483 16 18410004456469033338 22223350 30 17700113689477431978 23559900 14 15936706917129902908 23569943 247 18334011684171159499 23576562 1 11675181283545367043 255183 451 18040154037372905052 392239 28 16701722913911014208 406291 66 18410290298884365882 439807 62 18333732433718092247 4461854 278 17703791435740295454 45266715 3 15791726374072815138 54039377 194 18408886235109231790 5470011 282 17603868935819873422 5718773 13 18407757040914694674 57527295 17 17313938606880197984 5776283 40 8142080953203058998 58260988 647 18261675977925924657 6081469 158 18186519921339305999 9896288 288 17273992228662087240 > 685.71 25.52 3.55 1.96 6.68 0.22 -0.94 33.41 -2.44 -0.07 -0.55 -1.17 -1.21 -0.49 > 1482.306 > 377 > 2 5 10 $$$$