4701994 -OEChem-05221307073D 41 43 0 0 0 0 0 0 0999 V2000 -2.2618 2.1385 1.0272 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2686 -0.1767 -0.1064 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5425 -0.6599 0.8145 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2953 -0.2429 -0.9923 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -0.0468 0.1648 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5002 -0.1235 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5415 -0.8677 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1223 -1.1688 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2864 -1.1358 1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7101 0.4490 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6833 -0.6733 1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 -0.0691 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8132 0.4279 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8150 -0.1429 1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7849 1.0582 -2.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8727 1.0252 0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 -1.2004 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2654 0.9894 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9097 -0.1413 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1613 -1.2362 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 3.1613 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8624 -1.3642 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0314 -1.3518 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 -2.0802 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0422 -1.6077 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 0.7822 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6148 -1.1144 2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7559 0.8436 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7323 -0.1273 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 1.8903 -2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5289 0.3102 -3.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7832 1.4430 -2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2312 -2.0774 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8501 1.8414 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5975 -2.1447 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8290 3.5713 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2519 2.7772 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4131 3.9631 0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5815 -1.5280 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9475 -1.2189 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6446 -2.2337 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 27 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 4701994 > 0.8 > 1 34 42 56 36 55 14 49 3 39 27 45 43 18 38 23 33 41 48 57 40 7 30 44 46 29 35 37 25 28 4 10 31 53 19 2 47 20 22 32 6 50 21 12 26 5 52 17 8 16 9 51 11 54 15 24 13 > 30 1 -0.36 10 -0.09 11 -0.18 12 0.1 13 -0.15 14 -0.15 15 0.14 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 0.28 22 0.28 25 0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 0.33 33 0.15 34 0.15 35 0.15 4 -0.57 5 -0.87 6 0.14 7 0.05 8 0.55 9 -0.3 > 5 > 8 1 1 acceptor 1 2 acceptor 1 5 cation 1 5 donor 3 3 4 6 cation 5 3 4 6 7 9 rings 6 12 16 17 18 19 20 rings 6 3 6 10 11 13 14 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0047BF2A00000001 > 78.1601 > 40.711 > 10366900 7 18412548716862411299 10498660 4 18058733490184984688 10670039 82 18339376166974553748 10906281 52 18338533962668854027 12107183 9 17542214662947701210 12166972 35 17822008726723881508 12236239 1 18187361017321720963 12390115 104 17488194707904142073 12516196 113 17632857547053896291 12596602 18 17458348567124515658 12616971 3 17822285812375994574 12730499 353 16415481554114581782 12788726 201 18410575055152345753 12916748 109 18202563973568547010 13167372 99 17603580790294877557 13533116 47 17968370169979435658 13782708 43 16988290784814451047 13914758 101 16660634108361645445 14739800 52 18337948022014603464 15183329 4 10087641485858666091 15348495 7 14707218754735742204 15475509 35 12396836941182519344 15880784 105 16298110899208745706 15961568 22 18200305654269736000 17844677 252 15482681168875256690 19377110 9 18335709303947888081 200 152 17748821908695657515 20157964 124 17095241427815427794 20511986 3 18040984138074965845 20645477 70 16226037861064890650 21033648 29 16128081257285255370 21033650 10 18125466158284188960 21065198 48 18188206490429419874 21267235 1 18272937159148661339 21315764 268 18342729720426074440 221357 26 15195288612162923698 2297311 6 17703799115219966297 23402539 116 18341604936894016111 23557571 272 17775295936399510229 23559900 14 18129654322586111689 26918003 58 15357699682045640530 3268164 11 18060128821652925901 335352 9 18343014507560431479 3411729 13 17985255520930664544 34797466 226 17489594501806530860 3545911 37 17060618906173683470 3633792 109 17458613468408311315 4073 2 15410604947580360710 46194498 28 16988563528713615424 474 4 17676214584792863570 5104073 3 18058455301037701291 5281201 14 16200158673109041312 542803 24 18259424121697149043 5486654 2 18412262856977701199 > 426.07 16.57 1.85 1.34 3.99 1.58 0.32 -1.87 1.59 1.82 -0.19 -2.21 0.21 -2.22 > 917.283 > 236.9 > 2 5 10 $$$$