17434154 -OEChem-04192405493D 58 61 0 1 0 0 0 0 0999 V2000 -0.9032 2.7792 0.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6397 2.6452 -0.2208 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9762 0.5310 -0.3956 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4998 1.0514 -1.6598 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1434 1.2791 0.9160 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 -1.1036 1.6921 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2526 0.2631 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3079 -0.5110 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8946 1.9984 -1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5128 3.3674 -0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4444 0.5161 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4261 1.8061 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 -0.2202 -1.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4132 3.4742 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7715 0.2677 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 -1.8107 -1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0151 0.1384 1.0792 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5337 2.4458 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 -1.2271 -2.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 -2.8046 -1.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 -2.5135 -2.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 -1.1538 1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 -1.0000 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4179 1.3055 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9060 0.3141 2.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5781 -1.2299 0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6445 1.0755 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7812 -2.3006 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2244 -0.1922 1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 -3.4711 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 -2.2607 1.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7712 -3.4592 1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 0.9458 1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2691 -0.7342 0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7422 4.1439 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1040 3.5164 -1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3731 -0.1133 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4167 1.5478 -1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 3.3842 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8783 4.4667 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7816 -2.0924 -0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6658 0.1159 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5508 -1.0103 -2.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2166 1.2289 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5596 -3.8054 -1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6087 -3.2852 -3.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8561 -1.8169 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9749 2.2968 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3080 0.3734 3.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6001 -0.5264 2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4967 1.2340 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0294 -2.2170 0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1476 1.8833 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7661 -2.3008 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1792 -0.3712 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4298 -4.3906 0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3301 -2.1975 2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 -4.3592 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 18 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 9 2 0 0 0 0 4 13 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 44 1 0 0 0 0 6 22 1 0 0 0 0 6 31 2 0 0 0 0 7 11 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 13 1 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 19 2 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 17 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 28 2 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 27 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 29 2 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 17434154 > 1.2 > 1 25 106 429 201 301 409 581 46 514 280 81 544 567 615 272 436 174 129 704 39 239 92 148 147 229 14 324 137 566 713 32 71 296 127 121 2 276 417 43 684 257 592 680 545 146 383 120 149 714 73 132 91 313 172 72 790 26 312 345 251 489 385 457 453 141 623 158 75 18 138 236 763 688 399 371 218 104 539 254 622 599 61 206 178 461 625 284 742 373 711 192 64 433 20 743 638 331 367 244 101 42 5 501 577 143 3 408 725 614 205 54 22 219 683 297 155 382 182 628 724 136 290 590 273 134 93 6 390 17 591 379 130 58 751 423 180 624 99 86 350 766 694 508 108 67 253 411 221 712 283 266 696 164 111 676 247 329 524 785 705 737 391 333 522 9 745 10 173 116 454 37 74 332 389 281 786 184 59 203 420 576 70 648 415 175 246 53 275 754 237 222 327 475 84 338 718 440 565 48 311 651 646 157 123 207 412 644 629 349 208 195 215 444 76 41 418 746 33 144 7 534 369 88 347 23 784 214 105 126 79 95 335 394 113 30 593 4 497 11 528 320 376 298 287 452 578 600 16 562 760 325 271 209 21 63 151 455 38 152 34 12 491 776 102 19 230 60 512 13 460 153 799 503 145 421 62 29 547 49 757 110 659 516 719 663 295 702 212 322 570 424 125 51 505 24 618 35 96 351 28 159 706 464 31 > 45 1 -0.57 10 0.06 11 0.14 12 0.63 13 0.18 14 0.06 15 -0.14 16 -0.15 17 0.44 18 0.57 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.17 23 -0.15 24 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.48 30 -0.15 31 0.16 32 -0.15 4 -0.63 41 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.73 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.62 7 0.3 8 0.12 9 0.39 > 9 > 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 15 23 24 26 27 29 rings 6 3 4 8 9 12 13 rings 6 6 22 28 30 31 32 rings 6 8 13 16 19 20 21 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 010A062A00000001 > 78.6569 > 45.703 > 10674148 151 18200319948379605388 11763715 3 17682413446250322810 12156800 1 17245583275442270998 12422481 6 18341044126018898533 12717326 69 17679037130058151283 13583140 156 18042666361159174487 13785724 45 18196379108528940159 15297060 5 17346313842898102922 15420108 30 18059569243396532047 15950262 2 15624226914721100728 19377110 9 18059854004867183975 21421861 104 18341340998311031329 27425 322 17756162424670434972 3117164 225 18121499060239041761 3411729 13 18340212972142052749 392239 28 18114446912226273299 5104073 3 18339660979636426849 513532 50 18339093630539624734 57816373 69 18122619454087929639 9841814 1 18336559205183069439 9896288 288 17481130624873576194 > 626.88 12.81 4.25 2.11 28.51 0.38 0.57 1.25 -8.61 -5.37 0.34 -1.58 -1.27 -0.82 > 1352.036 > 340.9 > 2 5 10 $$$$