5311278 -OEChem-04252404363D 99106 0 1 0 0 0 0 0999 V2000 1.8041 2.3144 0.6624 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7405 2.3537 -1.3497 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6032 1.2086 -2.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -3.1250 1.4814 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2806 0.8299 -1.6909 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8550 0.8236 1.3484 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9024 -0.6027 -0.7764 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9452 -0.8409 -2.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3993 1.0010 2.5114 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2320 2.0589 -1.9401 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6368 -0.2160 1.6722 N 0 0 2 0 0 0 0 0 0 0 0 0 -5.0474 1.1519 0.2408 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9571 -1.2647 -0.1328 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8664 -0.6767 -1.1140 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9129 -0.1334 0.9284 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3996 -1.3261 -0.7816 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1414 1.1066 -0.0101 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9836 -0.0207 -1.3585 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6270 1.2016 -0.4860 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1521 0.8511 -1.1805 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5481 -0.8728 -0.4755 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5970 -2.7174 0.3496 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5388 -1.8279 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6938 -0.8240 0.0152 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4892 -0.3011 -1.3964 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6345 1.4610 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5956 -0.0924 0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 -2.3771 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5547 0.2937 1.0652 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1454 -3.0144 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -0.3609 -1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5973 0.6028 2.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5223 1.3360 -3.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5591 0.2009 3.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5681 -4.5294 1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6205 0.4710 -2.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9065 1.3819 2.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9739 -0.8306 -1.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2098 -1.0690 -0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7105 -0.1061 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8733 -2.2866 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8746 -0.3610 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0375 -2.5414 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5379 -1.5787 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5281 1.5991 1.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8300 2.0644 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1084 3.0375 1.2595 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9561 3.1605 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8388 3.3867 2.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 -1.1708 -2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7283 -0.2451 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -2.0379 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6567 0.1298 -2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 1.4641 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 -3.3688 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8672 -2.8162 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2588 -1.9333 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6598 -1.3269 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6817 -1.0912 -2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1038 1.8007 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2626 2.3237 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 0.9632 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4445 -0.4896 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7489 -2.8969 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 -2.5593 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1718 -0.1604 1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0334 -4.0965 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 -2.7137 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 0.7146 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 -0.8755 -2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 2.3878 0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4177 3.1250 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5215 0.4564 3.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5190 1.6725 2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 0.3743 -3.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2014 2.0829 -3.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9342 1.6806 -4.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 0.5190 3.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5836 -0.8814 3.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4474 0.6811 4.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 -5.0765 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0536 -4.8636 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2374 -4.7639 2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1115 -0.0269 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6425 -0.1702 -2.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1713 1.3885 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 0.6158 3.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1963 2.2060 2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9132 1.7787 2.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4927 -3.0457 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2789 0.3813 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5540 -3.4895 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4448 -1.7768 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9355 3.6686 1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9294 2.9819 -0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2942 4.1364 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 2.7224 1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 4.4165 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9903 3.2907 3.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 71 1 0 0 0 0 2 19 1 0 0 0 0 2 72 1 0 0 0 0 3 20 1 0 0 0 0 3 33 1 0 0 0 0 4 22 1 0 0 0 0 4 35 1 0 0 0 0 5 25 1 0 0 0 0 5 36 1 0 0 0 0 6 29 1 0 0 0 0 6 37 1 0 0 0 0 7 31 1 0 0 0 0 7 38 1 0 0 0 0 8 38 2 0 0 0 0 9 45 2 0 0 0 0 10 46 2 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 11 32 1 0 0 0 0 12 40 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 50 1 0 0 0 0 15 17 1 0 0 0 0 15 51 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 52 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 18 53 1 0 0 0 0 19 26 1 0 0 0 0 20 54 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 21 31 1 0 0 0 0 22 30 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 30 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 34 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 40 42 2 0 0 0 0 41 43 1 0 0 0 0 41 90 1 0 0 0 0 42 44 1 0 0 0 0 42 91 1 0 0 0 0 43 44 2 0 0 0 0 43 92 1 0 0 0 0 44 93 1 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 94 1 0 0 0 0 48 95 1 0 0 0 0 48 96 1 0 0 0 0 49 97 1 0 0 0 0 49 98 1 0 0 0 0 49 99 1 0 0 0 0 M END > 5311278 > 1.2 > 1 22 16 14 9 13 23 8 3 19 10 15 18 12 4 7 21 6 11 20 2 5 17 > 43 1 -0.68 10 -0.57 11 -0.81 12 -0.24 15 0.27 17 0.28 19 0.28 2 -0.68 20 0.28 22 0.28 25 0.28 27 0.27 29 0.28 3 -0.56 31 0.28 32 0.27 33 0.28 35 0.28 36 0.28 37 0.28 38 0.63 39 0.09 4 -0.56 40 0.12 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 0.57 46 0.57 47 0.06 48 0.06 5 -0.56 6 -0.56 7 -0.43 71 0.4 72 0.4 8 -0.57 9 -0.57 90 0.15 91 0.15 92 0.15 93 0.15 > 12.6 > 18 1 1 acceptor 1 1 donor 1 10 acceptor 1 11 cation 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 5 12 45 46 47 48 rings 6 13 14 21 22 28 30 rings 6 39 40 41 42 43 44 rings 8 11 13 14 15 17 20 21 27 rings 8 13 14 15 16 17 18 19 20 rings 8 16 18 19 23 24 25 26 29 rings > 49 > 13 > 1 > 0 > 0 > 0 > 1 > 4 > 00510B2E00000001 > 245.7473 > 92.862 > 10190108 129 18338528512397488835 11421498 54 18413107243157948411 11456790 92 18339624682783471114 11578080 2 14763474176924441722 11828532 37 18054789748794062847 12422481 6 17823132324839261940 13560911 43 18187644743420678313 13726171 33 17489316239660602561 13782708 43 16009028315915687330 13811026 1 17489867125208897008 14118638 360 18410854335448552487 14856354 85 18270122435157277159 15183329 4 18408042926791157134 15200665 1 17750528449648215907 15721738 202 18333450959047213379 16112460 7 18187933940527074108 18608769 82 18201715210959238763 23569943 247 17607231074906433138 3493558 16 18125715931728025296 469060 322 18334585668175112137 77296 10 18200880564988663946 > 939.74 18.3 3.6 2.8 4.38 0.94 0.4 -0.83 -1.05 2.39 1.48 -1.13 -1.04 -1.28 > 2067.03 > 498.6 > 2 5 10 $$$$