51360311 -OEChem-04232406593D 71 77 0 1 0 0 0 0 0999 V2000 -3.3470 1.6179 0.1551 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4992 4.7320 0.1394 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 4.3527 -2.5615 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 -0.5616 0.6721 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6148 -0.7446 0.1571 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4484 0.5618 -0.0917 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6271 1.4501 1.6257 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2856 -0.1641 2.9156 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2739 2.0478 2.6361 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6742 1.0557 3.4221 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2542 -1.1869 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3761 -0.7250 -0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6805 -0.6864 1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0891 -1.1012 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 -1.0650 1.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9990 -0.8870 0.8502 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1265 -2.3718 1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6394 0.1035 1.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7295 -1.5827 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0362 0.6099 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5324 -2.9720 1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8534 -0.7729 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8277 -2.9584 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 -3.1067 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1212 -1.2897 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0598 2.1789 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1055 -3.5073 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2395 -2.6821 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7443 -4.2763 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7036 -2.0616 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0629 3.1165 0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4845 1.9679 -0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1821 -4.4008 -2.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1412 -2.1860 -2.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 3.8409 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9212 2.7014 -1.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 3.6490 -1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8806 -3.3556 -2.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 5.1511 -1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2956 5.5087 -2.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2307 -2.2823 0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4394 0.3615 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7296 -1.1730 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2528 -1.1064 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 0.4036 1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1759 -2.1912 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6712 -0.6854 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1554 -0.6416 2.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1893 -2.1565 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5075 -0.7529 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8869 -2.4898 2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4495 -3.0260 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2677 -2.3887 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5459 -3.9670 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0684 1.3573 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9697 -3.6086 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9909 -0.6546 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2294 -4.5873 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2190 -3.1390 -0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1989 -5.0965 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9210 -1.1476 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 3.2776 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2726 1.2554 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 -5.3111 -2.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6862 -1.3727 -2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 2.5399 -2.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2215 -3.4525 -4.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9272 4.3453 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 6.0226 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 6.2845 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 5.8784 -3.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 35 1 0 0 0 0 2 39 1 0 0 0 0 3 37 1 0 0 0 0 3 40 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 6 55 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 18 2 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 17 21 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 21 24 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 25 2 0 0 0 0 23 27 1 0 0 0 0 23 56 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 28 1 0 0 0 0 25 57 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 33 1 0 0 0 0 29 60 1 0 0 0 0 30 34 2 0 0 0 0 30 61 1 0 0 0 0 31 35 1 0 0 0 0 31 62 1 0 0 0 0 32 36 2 0 0 0 0 32 63 1 0 0 0 0 33 38 2 0 0 0 0 33 64 1 0 0 0 0 34 38 1 0 0 0 0 34 65 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 38 67 1 0 0 0 0 39 40 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 M END > 51360311 > 1.2 > 1 117 372 614 585 472 444 426 281 359 99 307 201 275 387 345 549 529 535 613 44 358 573 423 495 20 280 433 221 584 364 520 267 6 442 447 553 501 412 271 351 541 14 365 19 453 415 295 55 210 89 424 105 9 562 492 38 581 398 62 605 406 178 349 526 420 477 574 313 59 231 506 170 531 508 554 469 254 497 21 276 341 186 393 34 60 608 370 118 257 244 52 238 152 509 543 315 337 66 229 591 357 154 287 468 261 473 368 352 317 26 266 601 396 594 127 367 475 326 567 11 376 101 213 28 362 41 346 146 209 269 493 50 417 48 273 124 122 316 291 195 320 226 61 155 521 37 416 23 202 377 399 445 265 83 272 356 305 538 133 69 137 283 39 223 407 298 112 72 208 125 413 142 4 374 148 111 249 517 437 427 410 104 80 76 197 135 270 385 49 141 556 196 115 46 109 200 77 92 429 136 90 211 190 42 489 328 78 293 10 382 260 25 113 106 7 380 259 615 18 331 24 163 13 88 391 220 33 100 524 134 225 140 93 36 12 114 239 158 162 587 242 3 17 51 234 5 2 318 35 30 245 153 102 67 45 82 243 79 74 58 54 22 > 49 1 -0.57 11 0.3 14 0.27 15 0.27 16 0.45 18 0.01 19 0.12 2 -0.36 20 0.69 21 0.14 22 0.12 23 -0.15 24 -0.14 25 -0.15 26 -0.02 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.08 36 -0.15 37 0.08 38 -0.15 39 0.28 4 -0.81 40 0.28 5 -0.48 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.55 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 0.59 8 -0.34 9 -0.42 > 9 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 3 7 8 18 cation 5 5 6 19 20 22 rings 5 7 8 9 10 18 rings 6 19 22 23 25 27 28 rings 6 2 3 35 37 39 40 rings 6 24 29 30 33 34 38 rings 6 26 31 32 35 36 37 rings 6 4 11 12 13 14 15 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 030FB23700000001 > 129.18 > 66.121 > 11093857 51 17975980078659910877 131258 43 18270984400231971358 13636023 20 18338535079149647326 13782708 43 17989485204623590271 14117953 113 18122059811607063933 15420108 30 17546986977531629992 17909252 39 18201722851236443442 20587220 46 18056197123345300347 21049683 271 18272939319528144046 22149856 69 18128266773847428723 23559900 14 18342460335719160543 244849 19 17556834968289708240 25019877 29 17698706327810719968 255183 451 18341901792296501991 3388396 114 17900864580477675606 4046055 25 18265629683862643214 4066623 53 18334294232773226734 4144715 1 18412546527125669435 5081480 168 18339071610157584295 513532 50 18338797918141531522 6700243 42 17982468009181498270 9831232 110 18411699898798946535 > 770.71 13.55 7.78 2.62 23.19 8.48 -0.63 -20.06 3.41 -4 5.84 -5.14 0.55 3.38 > 1701.821 > 409.3 > 2 5 10 $$$$