9550998 -OEChem-04262423263D 63 67 0 1 0 0 0 0 0999 V2000 -3.0887 0.1805 1.7754 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 1.8201 -2.8309 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5497 -1.0402 -1.5422 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8959 0.1979 -0.7118 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3108 1.0713 -0.7054 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3969 -0.2198 -0.5533 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.5091 1.8668 3.7348 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1199 2.6321 0.3072 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8432 3.0415 -0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1936 0.0726 -1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0603 1.0887 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0259 1.8032 1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6133 1.9084 -1.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2267 1.9749 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0113 -0.8993 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3079 -1.0643 -1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2753 0.7555 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 2.5995 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5621 -1.3894 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7401 1.8386 2.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 0.1539 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6299 1.9978 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6857 0.7751 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6627 -0.5498 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6004 -2.5242 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8247 -0.8509 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7626 -2.8253 0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8747 -1.9887 0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9378 0.4619 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4985 -2.2197 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8845 -0.7020 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 -1.7533 1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9740 -0.7188 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5447 -2.8351 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8543 -1.8007 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6396 -2.8589 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0793 3.5756 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1420 3.4525 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5768 3.8281 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5889 -0.8247 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4996 0.4590 -2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8629 -1.1622 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4323 -1.8120 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5927 -0.5506 -2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8195 -1.9973 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 0.2445 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3697 3.5550 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5214 2.5311 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6340 0.3399 -1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7494 -3.1959 0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6905 -0.1993 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8030 -3.7134 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7797 -2.2236 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4700 1.3752 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5532 0.6047 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 -3.0868 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3476 -2.2549 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5582 -2.2629 -0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8129 -1.7470 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1496 0.0990 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3772 -3.6594 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7065 -1.8196 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3247 -3.7015 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 13 2 0 0 0 0 3 21 1 0 0 0 0 3 30 1 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 20 3 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 37 1 0 0 0 0 9 13 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 2 0 0 0 0 12 20 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 18 22 2 0 0 0 0 18 47 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 31 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 59 1 0 0 0 0 33 35 2 0 0 0 0 33 60 1 0 0 0 0 34 36 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > 9550998 > 1.2 > 2 29 431 241 192 505 756 635 417 78 613 34 718 687 711 244 207 291 632 534 496 21 432 123 286 487 334 407 190 621 737 624 679 143 340 586 669 23 411 50 37 738 607 175 320 87 126 653 694 664 423 307 657 297 634 361 205 510 569 404 636 280 468 593 32 387 690 462 189 584 56 145 17 48 68 66 465 479 261 328 304 332 215 180 7 746 484 285 308 592 124 389 284 530 115 204 464 362 237 656 108 570 202 28 251 421 255 16 209 44 562 39 276 519 148 106 51 88 403 529 8 191 474 695 160 761 72 234 278 159 317 451 576 71 395 110 75 168 20 426 57 418 114 666 355 343 327 5 566 676 616 100 652 736 147 283 517 52 248 567 139 314 524 659 107 435 128 511 6 102 516 344 196 59 654 86 239 183 721 82 461 162 281 92 195 381 112 231 63 167 187 111 341 38 93 81 40 405 360 164 109 222 118 478 3 230 595 385 131 425 604 1 266 4 172 358 129 9 74 144 539 30 500 260 80 134 27 26 408 271 233 10 122 502 31 45 138 264 228 62 176 220 219 149 77 47 14 135 11 > 49 1 -0.33 10 0.57 11 0.21 12 -0.07 13 0.57 14 -0.14 15 0.5 16 0.41 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 0.49 21 0.08 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.42 3 -0.36 30 0.28 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.36 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.47 50 0.15 51 0.15 52 0.15 53 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.56 8 0.28 9 0.06 > 8.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 acceptor 6 1 5 6 10 11 15 rings 6 14 17 18 21 22 23 rings 6 19 24 25 26 27 28 rings 6 31 32 33 34 35 36 rings 6 5 8 9 11 12 13 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0091BC9600000002 > 125.4276 > 50.77 > 10625338 86 13326863206174634603 10674148 151 17894624864632867281 10904742 90 10303813180939743166 11297750 10 18411690002382010625 11456790 92 17988935500522772819 11621639 179 10881669247964788527 12013929 94 18411138001686771886 12539745 222 18343023260050438793 13150687 139 14056723464917679087 13248334 5 18047473614806989556 13560911 43 18334854996272120798 13782708 43 18334570265456713068 14068700 675 18201722855573874952 14340393 91 17894344471386652788 14359421 15 17821442443881555610 14664723 55 8069745243601606570 14705955 166 14548753780893892995 15064981 194 12252202757061844653 15064986 266 17821736013538632629 15131766 46 9150881755512207056 15198563 99 16660631939503473525 15320294 125 17775001314675301845 15510800 12 18336273400320609723 18393751 57 12391516377464187429 19841028 212 18411981399143566618 20105231 36 17676775366584853811 2026 5 18188484675862907490 20691028 202 9943225049162192978 21307412 95 17531254997461845243 21344244 181 17822007665977294315 21927370 108 17989489589325860600 22223350 30 17628336470967909946 22899556 105 17603856780561564899 23576562 1 12180428866719875990 392239 28 16558453254608776184 406291 66 18411697669573172130 439807 62 18334575754678027431 4403749 210 10519980492072814053 4461854 278 17704353281918750742 54039377 194 18410293610129844246 5470011 282 17749110023834174942 5718773 13 18408601457434201146 57527295 17 17459180781827206560 5776283 40 8070022259753678102 58260988 647 18334577988151114689 6081469 158 18260266356431162023 9896288 288 16987449603022541992 > 712.16 27.44 3.55 1.96 3.82 0.12 -1.05 34.92 -1.1 1.4 -0.62 -1.11 -1.15 0.18 > 1537.112 > 390.4 > 2 5 10 $$$$