9848818 -OEChem-04192410103D 79 82 0 1 0 0 0 0 0999 V2000 6.5664 2.6004 0.0345 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5513 1.0280 -3.1630 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5305 3.4214 2.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 -2.0313 -0.4278 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2281 3.4359 -1.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9994 3.1947 1.2857 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1615 2.3768 -0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7977 -0.2329 1.0427 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2344 -0.3451 -0.8110 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8402 -1.6704 -0.1180 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7446 -0.2463 -1.1059 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5165 -0.3560 0.2539 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0747 -0.2170 0.0723 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6897 -1.4560 -0.0117 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3927 1.1159 -0.6803 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5644 -1.7351 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0871 -1.6070 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1126 1.0518 -1.8509 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2224 -0.2331 -1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 -0.8464 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6236 1.2279 -2.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8368 -0.2040 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -2.9374 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5268 -2.6760 0.3452 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1480 2.3670 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6472 -1.4127 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5605 1.0286 2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8922 2.3042 1.5192 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0118 -2.5136 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 -2.9650 1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7074 -1.3710 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1849 -1.2745 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1990 0.0889 0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4447 1.0891 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0023 0.4860 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0158 -1.0817 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1825 0.4994 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8739 -0.6706 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4635 1.1193 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2124 -0.9327 1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3698 -2.6782 1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5196 -1.5680 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 -2.5171 0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6812 1.9136 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5487 -0.7927 -2.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 0.8065 -2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 -0.0790 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4271 -1.5956 -2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8296 2.1967 -2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0041 0.4879 -2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9178 -0.2378 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6228 -1.1061 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5882 -2.9978 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9675 -3.8472 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2233 -2.9907 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1876 -3.5638 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4690 3.2646 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0799 2.5211 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1474 -1.5593 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5646 -2.3498 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7124 -1.2640 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5178 1.0448 2.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1612 0.9871 3.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9734 2.3562 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -3.4514 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 -2.3974 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7643 1.8757 -3.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 -2.0574 2.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4903 -3.4903 2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2244 -3.6302 2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7517 4.2260 1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6415 -1.5155 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2495 -0.4056 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2434 0.3416 1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5334 0.4897 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7597 -0.8311 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1292 0.6856 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5110 1.3313 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9560 3.1460 -2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 34 1 0 0 0 0 2 18 1 0 0 0 0 2 67 1 0 0 0 0 3 28 1 0 0 0 0 3 71 1 0 0 0 0 4 32 2 0 0 0 0 5 79 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 74 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 13 26 1 0 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 14 38 1 0 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 27 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 32 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 33 34 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 M END > 9848818 > 1 > 4 18 93 103 68 104 58 88 85 28 102 66 31 60 86 63 73 83 53 70 82 35 57 56 92 65 51 87 72 84 48 59 42 79 32 61 12 13 67 96 19 23 94 40 89 37 90 62 27 33 95 44 100 98 77 46 106 14 50 34 99 76 20 78 80 17 81 24 30 3 64 41 54 47 97 74 26 21 39 101 43 6 36 10 105 22 71 29 25 7 5 91 2 11 15 75 45 38 8 16 9 1 69 49 52 55 > 18 1 1.38 18 0.28 2 -0.68 28 0.28 3 -0.68 31 0.06 32 0.57 33 0.3 34 0.11 4 -0.57 5 -0.68 6 -0.65 67 0.4 7 -0.65 71 0.4 74 0.37 79 0.5 8 -0.73 > 10.2 > 15 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 4 1 5 6 7 anion 5 9 10 14 19 20 rings 6 11 12 13 15 18 21 rings 6 13 15 22 25 27 28 rings 6 9 10 11 12 16 17 rings > 34 > 10 > 0 > 0 > 0 > 0 > 1 > 2 > 009647F200000004 > 99.6459 > 76.304 > 10 15 17603866702463434338 10369192 42 18202284697636600527 10693767 8 10087640365072934492 11007060 377 18040711476787904011 11456790 92 18115016408922644066 12013929 29 18058177120068843640 12422481 6 17458065958218462230 12677640 9 17902797693085383230 13782708 43 11025798704232568786 14202776 33 17775276193072836367 14394314 77 18342742914017644312 14849402 71 18339927111808930969 14856354 85 17560795581008884599 14904525 67 18272088245371804080 15183329 4 18412258450362380624 15519825 34 15502382274114454976 15840311 113 18338522932565045053 17686467 74 18187645873229303027 18393751 57 18260552216744302035 20567600 247 8286193946803053896 20691028 202 18341328981271859016 21033648 29 17604708859761305173 21033650 10 15195023651515301322 22122407 14 18272094902638957472 23559900 14 16954226677984346567 23569914 152 8023982168834335608 2748736 6 18341606027963116808 2838139 119 17846773018552414112 328310 630 18272652337643367073 3418910 222 17989211443513378705 392239 28 18187926132144244933 397830 11 18113904870289517546 4169191 19 18408603673442296548 42767 39 9799406690370586692 5104073 3 17097206126029129634 5223283 242 18198353849822034022 5364581 5 17822577238902329500 5718773 13 8862949364439294792 57724786 102 18270116803948469858 5911458 16 18060140903443844272 6608658 132 16415205533197575155 > 663.36 21.07 3.85 2.1 30.78 1.59 -0.3 19.5 6.12 4 1.04 -3.14 0.91 -1.51 > 1365.023 > 384.9 > 2 5 10 $$$$