13307260 -OEChem-04252423573D 48 53 0 1 0 0 0 0 0999 V2000 -2.8231 0.4501 -1.1323 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3135 2.2538 -0.4186 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3329 2.5133 0.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4988 -1.8110 -0.3481 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 -0.3009 -0.7576 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.4490 0.6134 -0.7030 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6164 1.1854 0.2438 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6271 0.0217 0.5242 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7449 1.4142 -0.9090 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2122 0.1995 -2.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0778 -0.5869 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 1.8018 1.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 -0.7467 -1.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9439 -1.2064 1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 -1.4920 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4462 -1.1991 -0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0464 2.8607 1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3642 -0.6973 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 2.2628 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 -0.6555 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9577 0.6554 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8120 -0.5686 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -2.5674 1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1891 -1.7155 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5813 -2.6851 0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3610 0.4388 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 2.0817 -1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5076 -0.2921 -2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 1.0961 -2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4778 1.0418 2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7742 2.2822 2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 -1.7632 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9627 -0.7976 -2.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8894 -0.9855 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5525 -2.1111 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1407 -2.2261 -0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 -1.2432 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 3.7045 0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4899 3.2586 2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0938 -1.0495 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 1.2509 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 1.2350 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1724 -0.8074 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -0.7922 0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6648 2.8121 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8074 -3.3127 1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1632 -3.5321 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7304 -1.0442 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 7 1 0 0 0 0 2 45 1 0 0 0 0 3 19 2 0 0 0 0 4 24 1 0 0 0 0 4 48 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 8 26 1 0 0 0 0 9 19 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 2 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 M END > 13307260 > 0.8 > 1 2 3 > 32 1 -0.36 11 -0.14 13 0.27 14 0.14 15 -0.14 16 0.37 17 0.06 18 -0.19 19 0.45 2 -0.68 20 0.08 21 -0.2 22 -0.2 23 -0.15 24 0.08 25 -0.15 3 -0.57 4 -0.53 40 0.1 41 0.1 42 0.1 43 0.1 44 0.1 45 0.4 46 0.15 47 0.15 48 0.45 5 -0.81 6 0.14 7 0.28 8 0.27 9 0.34 > 4 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 cation 5 1 6 9 11 20 rings 6 11 15 20 23 24 25 rings 6 5 6 7 8 10 13 rings 6 6 7 8 11 14 15 rings 6 6 7 9 12 17 19 rings > 25 > 3 > 1 > 0 > 0 > 0 > 1 > 9 > 00CB0D7C00000001 > 91.8333 > 57.895 > 10493431 412 18265338296270172321 10863032 1 18198059188329853230 10906281 52 18131081398163294389 10948715 1 17912365325173515820 1100329 8 18411142411515995921 11315181 36 18260266348711651986 11578080 2 15983665966859260505 121448 382 17676482856750196850 12403814 3 17418088832203203134 12788726 201 18340502139188626835 13027679 85 18337667619950800889 13134695 92 18055351607197555981 13140716 1 18045232784344280043 13544653 18 18338801229435079794 14787075 74 18265047119178344758 14790565 3 17905889180122077137 15209289 33 18335140899291295219 16945 1 18114449111491718491 20510252 161 18410572868481300314 20600515 1 18337124457101779095 20775438 99 16826125245422992031 21033648 29 17560504158876814618 23227448 37 18339925913935028780 23402539 116 18411130338098675958 23419403 2 18120914338378563284 23493267 7 18271799065296707824 23557571 272 18342746204336164510 23559900 14 18189330350522371108 2748010 2 17683237328731868099 350125 39 18260546719438779373 4340502 62 18121230783543629873 5104073 3 18341322311435432178 59755656 520 18191591839549901102 70251023 43 17984678255275907783 81228 2 18196681555852049803 9709674 26 18199753553329285918 9981440 41 17630599016926595038 > 486.03 7.5 2.95 1.43 9.69 0.69 -0.36 -2.3 0.25 -3.11 1.19 -0.01 0.04 0.15 > 1099.742 > 251.9 > 2 5 10 $$$$