10505484 -OEChem-12061804003D 70 74 0 1 0 0 0 0 0999 V2000 -0.2161 1.8218 -0.8694 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7422 1.6800 -1.9869 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 -1.9359 2.5323 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9404 1.8063 1.3992 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 -3.3121 -0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3904 1.9771 -0.3912 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -1.1398 0.7542 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8633 1.6477 2.4119 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2605 -0.5257 -1.2677 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2643 -1.2018 0.0581 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8352 -1.3785 0.1647 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5918 0.6914 -1.7013 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5465 -0.0332 -0.2410 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0971 0.4568 -1.6323 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4994 0.2684 -0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0858 1.5616 -0.3604 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1049 -0.0448 -0.0417 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3965 -1.4795 -2.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5479 -2.4828 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1855 2.5036 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8068 0.2421 -1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3287 -2.6078 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 -1.6096 1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4298 1.5961 -0.9706 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5125 -0.7930 1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6811 -1.4749 1.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9188 -0.5376 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5712 1.3598 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6189 -0.8213 -1.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0191 -2.1921 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2588 1.5626 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6497 1.3339 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8237 1.7478 1.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9709 1.3957 1.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2901 3.1301 1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1085 -3.2122 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 -0.5148 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3376 1.0033 -2.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1467 0.7139 0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3824 -0.2810 -2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 1.4996 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0044 -2.3611 -2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5753 -1.8328 -2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8645 -0.9750 -3.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3577 -3.2487 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2868 -2.9210 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3203 3.3508 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 2.9357 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3724 -2.8529 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2477 -2.4743 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7783 -3.5132 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0232 1.9480 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5605 -0.7488 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0272 -1.9457 2.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9930 -0.5627 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8046 0.1122 -2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6408 -1.5473 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4612 1.9113 -2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5389 -1.0034 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 -0.4731 -2.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0812 -1.7527 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3373 1.1462 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 1.9515 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8923 1.2874 2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7209 3.3633 2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3577 3.1841 2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0262 3.8530 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4630 -3.3193 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4998 -4.0633 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5081 -2.3060 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 58 1 0 0 0 0 3 23 2 0 0 0 0 4 28 1 0 0 0 0 4 35 1 0 0 0 0 5 30 1 0 0 0 0 5 36 1 0 0 0 0 6 28 2 0 0 0 0 7 30 2 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 17 25 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 30 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 29 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 24 31 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 M END > 10505484 > 1 > 2 3 1 > 36 1 -0.56 11 0.06 12 0.28 14 0.28 15 -0.28 16 0.42 17 0.2 19 0.06 2 -0.68 21 -0.28 23 0.49 24 0.32 25 -0.29 26 -0.14 28 0.66 29 0.14 3 -0.57 30 0.66 31 -0.18 32 -0.15 33 -0.01 34 -0.01 35 0.28 36 0.28 4 -0.43 5 -0.43 53 0.15 54 0.15 58 0.4 6 -0.57 62 0.15 63 0.15 64 0.15 7 -0.57 8 -0.28 9 0.14 > 7.2 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 1 9 12 15 16 rings 5 15 16 20 21 24 rings 5 8 31 32 33 34 rings 6 11 13 17 23 25 26 rings 6 9 10 11 12 13 14 rings > 36 > 9 > 0 > 0 > 0 > 0 > 1 > 1 > 00A04D0C00000002 > 143.3767 > 61.466 > 10006869 2 17986949652783069817 1100329 8 17468756290895558476 11112241 14 18058154193591108216 11578080 2 18342740719172278562 11961588 58 14333123122446985434 12422481 6 17894342272637014696 12633257 1 17749107820031005416 13140716 1 17970338213850873070 13583140 156 17345757528536830278 13726171 33 17534092875739234204 13811026 1 17968089803747696119 14466204 15 18337107964179903512 14739800 52 17988912371401132296 17349148 13 17459182052767994543 17492 54 12607140537914413714 1813 80 15574715811184959118 19438510 23 17916598523020512193 21033648 144 18334573508679131375 21033648 29 18342471364714667705 22122407 14 18059580126706334689 22182313 1 18187074023691876006 22223350 30 17385737863014785114 23559900 14 17968106278598977542 3493558 16 16839946703214059050 3633792 109 18263626417364531703 392239 28 18196382626676978641 4093350 32 17846502495779147103 4112364 45 17983870978051026553 460360 51 17313657140487659565 508706 21 17676201334481282071 5104073 3 18334864874817942195 5265222 85 17973740353127708620 57527585 103 17024324113689004979 5895379 119 17056974952750858673 6086070 43 17703215287240862024 9981440 41 18341897407176817835 > 693.91 11.5 3.44 2.21 2.37 0.79 -0.29 -5.99 -4.54 0.79 -0.91 -0.11 -0.15 0.91 > 1527.915 > 372 > 2 5 10 $$$$