441979 -OEChem-04262420153D 46 50 0 1 0 0 0 0 0999 V2000 3.0990 -1.3885 -1.8952 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7959 2.1273 1.0576 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7887 2.6666 -1.1937 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 -1.7585 1.0594 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7845 1.4159 0.1583 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3117 -1.6788 0.4423 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3816 -0.1506 0.6902 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2628 -2.3018 1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0117 0.5086 0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0805 -1.9758 -1.0640 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2050 -0.3684 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1124 0.5232 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 0.1298 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0861 -3.4701 -1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 -0.1001 -1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1777 -2.6001 0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5422 -0.7704 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4069 -2.1823 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6014 1.8939 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6098 -0.0639 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0480 1.3052 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9829 -0.3302 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9838 2.3817 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7730 0.6971 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2622 2.0554 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 3.4348 1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2941 -2.0960 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9870 -0.0404 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 -3.3942 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5045 -2.0719 2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 1.4360 0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0261 0.8199 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 -1.5648 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 -3.9909 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0228 -3.6329 -2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0209 -3.9345 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0264 0.3309 -2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9764 -3.6427 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2491 -2.8567 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3678 -1.3403 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6182 3.3979 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8224 0.5376 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9700 2.8252 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2506 3.6089 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3905 3.4911 2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5544 4.1936 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 19 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 5 13 1 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 39 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 441979 > 0.6 > 1 6 9 8 11 12 13 3 2 7 5 10 4 > 30 1 -0.36 10 0.28 11 -0.04 12 -0.12 13 0.17 15 -0.07 16 -0.05 18 -0.15 19 0.71 2 -0.43 20 0.01 21 0.42 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.28 3 -0.57 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.62 7 0.14 8 0.37 9 0.14 > 2.8 > 9 1 1 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 5 5 13 17 20 21 rings 6 1 6 7 10 12 15 rings 6 20 21 22 23 24 25 rings 6 4 11 13 16 17 18 rings 6 4 6 7 8 9 11 rings > 26 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0006BE7B00000001 > 80.0145 > 45.992 > 10498660 4 18260268530001059453 11370993 70 18408886273589415652 11720765 8 17984701113292043966 11796584 16 14620496914758640381 12173636 292 18261109694966955639 12403259 415 18196100047983499368 12422481 6 16226589807027100789 12670546 177 18341895160835068959 12730499 353 18341902917218931771 13224815 77 17895483531447134595 13383661 66 15623129679036225511 13911987 19 17200804577569087688 13965767 371 17458892778272689580 14251740 57 9511166478522461221 14468879 13 18336272356622074827 14528608 73 18261671468468304309 14790565 3 18195248815862856889 14848178 96 18333454226863659037 15163728 17 17896339067457713580 17980427 23 18051094126508452482 18681886 176 18193826055451830034 20645477 70 17632866308370481430 20715895 44 18115576063866489501 20775438 99 18271226288580232167 20775530 9 14474734528544900511 21304303 282 17555703837112854894 22149856 69 18262816124892909619 22182313 1 18261973932528574315 22393880 68 18412269458152362558 23227448 37 18263083374109786221 23557571 272 18044109057474409602 23559900 14 18270961232883366798 238 59 17917440830114509054 3298306 158 18270678808887688976 3472631 163 17822855406374596341 34797466 226 18202562874389404325 376196 1 18339354283889041368 4280585 95 17838347276735555014 4371632 12 14041506435097318616 44317340 157 18340767040788804437 44802255 64 17766018460276915412 46194498 28 18271812276458134519 474 4 17095533880738895175 495365 180 18059565910670481088 5104073 3 18186799141758893081 5262128 65 17771363992909165254 5281201 14 18269557135344242559 59755656 215 18410011014467206284 633830 44 18267296544138690807 67856867 119 18261377911147320475 7399639 24 18124608727592133482 7808743 9 17969791967400228156 9709674 26 18411985728323251759 9981440 41 18115583901907336650 > 507.5 10.51 3.76 1.42 9.63 0.27 0.25 8.05 2.94 -3.45 -0.17 -1.47 -0.32 2.02 > 1133.543 > 264.8 > 2 5 10 $$$$