54635156 -OEChem-04242410213D 69 71 0 1 0 0 0 0 0999 V2000 -7.8871 2.6627 -1.0993 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0021 3.2366 0.5524 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4464 -0.9707 0.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 -3.1056 -1.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 1.4651 -1.3603 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8093 0.5308 -0.1929 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1092 -1.0184 -0.5319 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6189 1.8677 0.8004 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0844 -1.5746 0.5358 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3442 -1.1671 0.2867 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3716 1.3735 -0.9154 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0531 2.1832 0.3722 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5517 0.3884 -0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7718 -1.4604 0.8468 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6497 2.8216 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6906 2.3048 -2.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3356 -2.0072 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7977 -2.4595 1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0448 -1.9315 -1.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 1.1609 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4880 1.6333 2.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2831 -0.1148 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0998 -1.1982 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1063 3.6060 1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4486 -1.4235 -2.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1067 -0.2329 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 -2.3999 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6959 -1.4398 0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 -2.5164 0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0589 -0.6141 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5870 -0.5460 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6251 0.7783 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7742 -1.2575 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8504 1.3909 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9994 -0.6448 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0376 0.6793 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 0.7873 -1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1309 1.4950 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1468 0.6622 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2475 0.4385 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 -0.5718 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 3.6956 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 3.1945 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6110 2.8729 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8804 3.0166 -2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8263 1.7311 -3.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 -2.8993 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1425 -2.2627 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7739 -3.4063 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6061 -2.6803 2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8117 -2.0535 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4872 2.5960 2.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5555 1.1168 2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3331 1.0332 2.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8547 4.4004 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4549 2.7609 2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1695 3.9927 2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2800 -2.2095 -3.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8403 -0.5630 -3.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5116 -1.1711 -2.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6584 0.6408 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0756 -3.2654 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 -3.4623 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4405 -2.4849 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3990 -2.1325 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7528 1.3956 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7586 -2.2899 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9238 -1.1986 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9913 1.1566 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 17 1 0 0 0 0 3 23 1 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 30 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 28 1 0 0 0 0 9 30 1 0 0 0 0 9 64 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 65 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 28 2 0 0 0 0 26 61 1 0 0 0 0 27 29 2 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 29 63 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 66 1 0 0 0 0 33 35 2 0 0 0 0 33 67 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 M END > 54635156 > 1 > 1 78 39 44 65 64 61 62 81 31 73 56 19 11 75 22 21 71 67 63 43 77 37 74 24 12 79 45 13 55 25 53 80 76 14 50 36 41 46 29 47 42 70 15 69 10 72 30 54 60 7 26 59 51 20 66 8 48 40 57 3 49 16 35 4 17 34 68 18 38 33 6 32 23 28 5 58 27 2 9 52 > 42 1 -0.19 10 -0.55 12 0.28 13 0.3 14 0.3 15 0.3 17 0.28 19 0.57 2 -0.56 20 0.54 21 0.3 22 0.09 23 0.08 24 0.28 25 0.06 26 -0.15 27 -0.15 28 0.12 29 -0.15 3 -0.36 30 0.69 31 0.12 32 -0.15 33 -0.15 34 0.19 35 -0.15 36 -0.15 4 -0.57 5 -0.57 6 -0.57 61 0.15 62 0.15 63 0.15 64 0.37 65 0.37 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.66 8 -0.66 9 -0.55 > 7.8 > 9 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 6 22 23 26 27 28 29 rings 6 31 32 33 34 35 36 rings > 36 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0341AA9400000001 > 125.9099 > 45.722 > 10050765 1 18264766743740279171 10816530 90 18408324367324070806 1200032 147 15647634362252300998 13383668 40 18410001136422376720 14117953 113 18272658914009106638 14537116 161 18411985745296912463 14725015 67 18335696093061391650 15064986 266 18335421280444243595 15183329 4 18130796672032977569 21033648 29 18041275581812987787 21792934 111 18187633696147114664 3411729 13 18337948025981990560 350125 39 18261107444630601413 3633792 109 18342460343765146625 4066623 53 17560801030768729641 4073 2 17676491683625798443 4093350 32 18060135461962307862 44317340 157 18412823603364577431 552612 73 17895746306252439333 59682541 52 17989492926166828703 6086070 43 17774725393603228251 9831232 110 18343304721630902367 > 684.32 24.1 3.72 1.74 63.54 1.46 0.64 3.74 7.08 -6.49 -0.73 -3.87 0.12 2.54 > 1431.54 > 386.9 > 2 5 10 $$$$