@MOLECULE DB01076 76 79 1 SMALL USER_CHARGES @ATOM 1 F1 1.8630 3.6534 -0.1601 F 1 noname -0.1652 2 C1 1.2521 2.5079 -0.0758 C.2 1 noname 0.0235 3 C2 2.0384 1.3208 0.1315 C.2 1 noname -0.0021 4 C3 -0.1774 2.4810 -0.1934 C.2 1 noname -0.0021 5 C4 1.3571 0.0585 0.1425 C.2 1 noname -0.0266 6 C5 -0.8210 1.2019 -0.1727 C.2 1 noname -0.0266 7 C6 -0.0718 -0.0237 -0.0746 C.2 1 noname -0.0359 8 C7 -0.7785 -1.2413 -0.3882 C.2 1 noname -0.0819 9 N1 -2.1238 -1.3810 -0.4074 N.3 1 noname -0.0263 10 C8 -0.2547 -2.4106 -0.9481 C.2 1 noname 0.0083 11 C9 -2.4855 -2.5316 -0.9888 C.2 1 noname -0.0472 12 C10 -3.0292 -0.4361 0.1176 C.3 1 noname -0.0510 13 C11 1.0933 -2.7249 -1.0752 C.2 1 noname -0.0381 14 C12 -1.3188 -3.2005 -1.3539 C.2 1 noname 0.0077 15 C13 -3.8520 -2.9997 -1.2014 C.3 1 noname 0.0286 16 C14 -3.3061 -0.7571 1.5877 C.3 1 noname -0.0107 17 C15 1.4745 -3.9293 -1.6550 C.2 1 noname -0.0410 18 C16 2.0601 -1.8348 -0.6224 C.2 1 noname -0.0410 19 C17 -1.2376 -4.4274 -2.0023 C.2 1 noname 0.0942 20 C18 -4.3546 -2.5064 -2.5596 C.3 1 noname -0.0574 21 C19 -4.7560 -2.4540 -0.0942 C.3 1 noname -0.0574 22 C20 -4.2885 0.2682 2.1574 C.3 1 noname 0.0581 23 C21 2.8226 -4.2436 -1.7820 C.2 1 noname -0.0557 24 C22 3.4082 -2.1491 -0.7494 C.2 1 noname -0.0557 25 O1 -0.1205 -4.9185 -2.2730 O.2 1 noname -0.2750 26 N2 -2.3570 -5.0837 -2.3370 N.3 1 noname -0.1383 27 O2 -4.5455 -0.0298 3.5218 O.3 1 noname -0.3928 28 C23 -3.6845 1.6695 2.0464 C.3 1 noname -0.0002 29 C24 3.7894 -3.3535 -1.3292 C.2 1 noname -0.0545 30 C25 -2.2787 -6.2664 -2.9620 C.2 1 noname -0.0222 31 C26 -4.6669 2.6949 2.6161 C.3 1 noname 0.0659 32 C27 -3.4398 -6.9471 -3.3092 C.2 1 noname -0.0362 33 C28 -1.0364 -6.8125 -3.2631 C.2 1 noname -0.0362 34 O3 -4.1064 3.9955 2.5131 O.3 1 noname -0.3923 35 C29 -5.9764 2.6399 1.8267 C.3 1 noname 0.0596 36 C30 -3.3586 -8.1740 -3.9575 C.2 1 noname -0.0544 37 C31 -0.9553 -8.0394 -3.9114 C.2 1 noname -0.0544 38 C32 -6.9138 3.6183 2.3703 C.2 1 noname 0.1361 39 C33 -2.1164 -8.7201 -4.2586 C.2 1 noname -0.0620 40 O4 -8.0521 3.7393 1.8680 O.2 1 noname -0.2551 41 O5 -6.5513 4.3922 3.4153 O.3 1 noname -0.2182 42 H1 3.1174 1.3762 0.2757 H 1 noname 0.0653 43 H2 -0.7542 3.4003 -0.2950 H 1 noname 0.0653 44 H3 1.9328 -0.8503 0.3183 H 1 noname 0.0630 45 H4 -1.9085 1.1600 -0.2330 H 1 noname 0.0630 46 H5 -2.5077 0.5200 0.0710 H 1 noname 0.0473 47 H6 -3.9535 -0.5805 -0.4416 H 1 noname 0.0473 48 H7 -3.8230 -4.0889 -1.1735 H 1 noname 0.0360 49 H8 -3.8113 -1.7227 1.6092 H 1 noname 0.0309 50 H9 -2.3655 -0.6222 2.1218 H 1 noname 0.0309 51 H10 0.7164 -4.6273 -2.0101 H 1 noname 0.0629 52 H11 1.7612 -0.8903 -0.1677 H 1 noname 0.0629 53 H12 -4.5890 -3.3620 -3.1930 H 1 noname 0.0237 54 H13 -5.2511 -1.9028 -2.4180 H 1 noname 0.0237 55 H14 -3.5818 -1.9028 -3.0357 H 1 noname 0.0237 56 H15 -5.2025 -3.2845 0.4526 H 1 noname 0.0237 57 H16 -4.1655 -1.8444 0.5897 H 1 noname 0.0237 58 H17 -5.5442 -1.8444 -0.5361 H 1 noname 0.0237 59 H18 -5.2564 0.2113 1.6595 H 1 noname 0.0601 60 H19 3.1215 -5.1880 -2.2367 H 1 noname 0.0622 61 H20 4.1663 -1.4510 -0.3944 H 1 noname 0.0622 62 H21 -3.2596 -4.6868 -2.1182 H 1 noname 0.1374 63 H22 -4.5682 -0.9819 3.6426 H 1 noname 0.2104 64 H23 -2.8050 1.6850 2.6901 H 1 noname 0.0319 65 H24 -3.5853 1.8861 0.9828 H 1 noname 0.0319 66 H25 4.8465 -3.5999 -1.4289 H 1 noname 0.0622 67 H26 -4.8369 2.5344 3.6807 H 1 noname 0.0606 68 H27 -4.4139 -6.5189 -3.0731 H 1 noname 0.0639 69 H28 -0.1260 -6.2787 -2.9908 H 1 noname 0.0639 70 H29 -3.9541 4.3488 3.3926 H 1 noname 0.2104 71 H30 -5.7609 2.9646 0.8087 H 1 noname 0.0399 72 H31 -6.4265 1.6630 2.0034 H 1 noname 0.0399 73 H32 -4.2691 -8.7078 -4.2298 H 1 noname 0.0623 74 H33 0.0189 -8.4676 -4.1475 H 1 noname 0.0623 75 H34 -2.0527 -9.6822 -4.7670 H 1 noname 0.0622 76 H35 -6.2954 3.8340 4.1533 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 8 10 2 11 9 11 1 12 9 12 1 13 10 13 1 14 10 14 1 15 11 15 1 16 11 14 2 17 12 16 1 18 13 17 2 19 13 18 1 20 14 19 1 21 15 20 1 22 15 21 1 23 16 22 1 24 17 23 1 25 18 24 2 26 19 25 2 27 19 26 1 28 22 27 1 29 22 28 1 30 23 29 2 31 24 29 1 32 26 30 1 33 28 31 1 34 30 32 2 35 30 33 1 36 31 34 1 37 31 35 1 38 32 36 1 39 33 37 2 40 35 38 1 41 36 39 2 42 37 39 1 43 38 40 2 44 38 41 1 45 3 42 1 46 4 43 1 47 5 44 1 48 6 45 1 49 12 46 1 50 12 47 1 51 15 48 1 52 16 49 1 53 16 50 1 54 17 51 1 55 18 52 1 56 20 53 1 57 20 54 1 58 20 55 1 59 21 56 1 60 21 57 1 61 21 58 1 62 22 59 1 63 23 60 1 64 24 61 1 65 26 62 1 66 27 63 1 67 28 64 1 68 28 65 1 69 29 66 1 70 31 67 1 71 32 68 1 72 33 69 1 73 34 70 1 74 35 71 1 75 35 72 1 76 36 73 1 77 37 74 1 78 39 75 1 79 41 76 1 @SUBSTRUCTURE 1 noname 1