@MOLECULE 136443 73 78 1 SMALL USER_CHARGES @ATOM 1 F1 5.6750 -3.6308 5.4209 F 1 noname -0.1578 2 C1 5.4972 -2.5449 4.7268 C.2 1 noname 0.0652 3 C2 6.4519 -1.4741 4.7677 C.2 1 noname 0.0404 4 C3 4.3539 -2.3798 3.9047 C.2 1 noname 0.0262 5 C4 7.4696 -1.4662 5.7426 C.2 1 noname 0.0921 6 C5 6.3363 -0.2875 3.9759 C.2 1 noname 0.0010 7 C6 4.1899 -1.1640 3.1413 C.2 1 noname -0.0041 8 N1 8.5431 -0.6542 5.7643 N.2 1 noname -0.2705 9 N2 7.4270 -2.1395 6.9025 N.2 1 noname -0.1846 10 C7 5.1909 -0.1354 3.1687 C.2 1 noname -0.0277 11 C8 3.0285 -0.9579 2.3284 C.2 1 noname 0.0613 12 N3 9.1106 -0.7709 6.9147 N.3 1 noname -0.0026 13 C9 8.4427 -1.6795 7.6409 C.2 1 noname -0.0102 14 C10 2.7386 0.1127 1.4715 C.2 1 noname 0.0213 15 C11 1.8945 -1.7723 2.1851 C.2 1 noname 0.0444 16 N4 3.4603 1.2092 1.1489 N.2 1 noname -0.1933 17 N5 1.5196 -0.0739 0.9184 N.3 1 noname -0.0591 18 N6 1.0268 -1.1928 1.3326 N.2 1 noname -0.2973 19 C12 2.9780 2.1601 0.2797 C.2 1 noname 0.0793 20 C13 0.9520 0.8146 0.0412 C.2 1 noname -0.0354 21 N7 3.7699 3.2614 0.0330 N.3 1 noname -0.0943 22 C14 1.6851 1.9756 -0.3091 C.2 1 noname 0.0194 23 C15 4.6569 3.7462 1.0482 C.2 1 noname 0.0537 24 C16 4.0103 3.8622 -1.2537 C.3 1 noname 0.0405 25 O1 4.4815 3.9635 2.2666 O.2 1 noname -0.2701 26 N8 5.8322 3.9040 0.1967 N.3 1 noname -0.0438 27 C17 3.2199 5.1704 -1.4864 C.3 1 noname -0.0292 28 C18 5.5271 4.1270 -1.2297 C.3 1 noname 0.0240 29 C19 7.1751 3.5077 0.6781 C.3 1 noname 0.0228 30 C20 3.5460 5.7232 -2.8753 C.3 1 noname -0.0612 31 C21 1.7200 4.8838 -1.3909 C.3 1 noname -0.0612 32 C22 7.4477 2.0047 0.6564 C.3 1 noname 0.0232 33 N9 8.7612 1.7177 1.1841 N.3 1 noname -0.2966 34 C23 7.4770 1.3886 -0.7361 C.3 1 noname -0.0350 35 C24 8.7509 1.8878 2.6361 C.3 1 noname 0.0043 36 C25 8.8706 0.3108 0.8640 C.3 1 noname -0.0011 37 C26 8.2267 0.0822 -0.5055 C.3 1 noname -0.0388 38 C27 10.1423 1.5837 3.1951 C.3 1 noname -0.0498 39 C28 8.3677 3.3290 2.9781 C.3 1 noname -0.0498 40 H1 3.6114 -3.1765 3.8603 H 1 noname 0.0660 41 H2 7.1053 0.4849 3.9874 H 1 noname 0.0631 42 H3 5.0803 0.7695 2.5712 H 1 noname 0.0629 43 H4 9.9274 -0.2473 7.1952 H 1 noname 0.1766 44 H5 8.6841 -1.9908 8.6572 H 1 noname 0.1028 45 H6 1.7116 -2.7300 2.6723 H 1 noname 0.0864 46 H7 -0.0398 0.6068 -0.3606 H 1 noname 0.0815 47 H8 1.2690 2.7018 -1.0073 H 1 noname 0.0670 48 H9 3.6644 3.1700 -2.0214 H 1 noname 0.0493 49 H10 3.4919 5.9101 -0.7335 H 1 noname 0.0314 50 H11 6.0338 3.3528 -1.8059 H 1 noname 0.0452 51 H12 5.7095 5.1785 -1.4511 H 1 noname 0.0452 52 H13 7.8721 3.9538 -0.0313 H 1 noname 0.0452 53 H14 7.1985 3.8063 1.7262 H 1 noname 0.0452 54 H15 3.7083 4.8962 -3.5666 H 1 noname 0.0234 55 H16 2.7146 6.3336 -3.2279 H 1 noname 0.0234 56 H17 4.4474 6.3336 -2.8210 H 1 noname 0.0234 57 H18 1.4269 4.8278 -0.3425 H 1 noname 0.0234 58 H19 1.1652 5.6839 -1.8810 H 1 noname 0.0234 59 H20 1.4993 3.9356 -1.8810 H 1 noname 0.0234 60 H21 6.6642 1.5655 1.2738 H 1 noname 0.0480 61 H22 6.4535 1.1482 -1.0239 H 1 noname 0.0283 62 H23 8.0883 2.0240 -1.3770 H 1 noname 0.0283 63 H24 8.0151 1.1891 3.0343 H 1 noname 0.0461 64 H25 9.9369 0.1032 0.7735 H 1 noname 0.0430 65 H26 8.2741 -0.2161 1.6087 H 1 noname 0.0430 66 H27 7.4935 -0.7187 -0.4102 H 1 noname 0.0280 67 H28 9.0200 0.0091 -1.2494 H 1 noname 0.0280 68 H29 10.1060 1.5917 4.2844 H 1 noname 0.0246 69 H30 10.4661 0.6020 2.8495 H 1 noname 0.0246 70 H31 10.8462 2.3409 2.8495 H 1 noname 0.0246 71 H32 8.3357 3.4493 4.0610 H 1 noname 0.0246 72 H33 9.1073 4.0109 2.5585 H 1 noname 0.0246 73 H34 7.3871 3.5535 2.5585 H 1 noname 0.0246 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 2 14 11 14 2 15 11 15 1 16 12 13 1 17 14 16 1 18 14 17 1 19 15 18 2 20 16 19 2 21 17 20 1 22 17 18 1 23 19 21 1 24 19 22 1 25 20 22 2 26 21 23 1 27 24 21 1 28 23 25 2 29 23 26 1 30 24 27 1 31 24 28 1 32 26 29 1 33 26 28 1 34 27 30 1 35 27 31 1 36 32 29 1 37 32 33 1 38 32 34 1 39 33 35 1 40 33 36 1 41 34 37 1 42 35 38 1 43 35 39 1 44 36 37 1 45 4 40 1 46 6 41 1 47 10 42 1 48 12 43 1 49 13 44 1 50 15 45 1 51 20 46 1 52 22 47 1 53 24 48 1 54 27 49 1 55 28 50 1 56 28 51 1 57 29 52 1 58 29 53 1 59 30 54 1 60 30 55 1 61 30 56 1 62 31 57 1 63 31 58 1 64 31 59 1 65 32 60 1 66 34 61 1 67 34 62 1 68 35 63 1 69 36 64 1 70 36 65 1 71 37 66 1 72 37 67 1 73 38 68 1 74 38 69 1 75 38 70 1 76 39 71 1 77 39 72 1 78 39 73 1 @SUBSTRUCTURE 1 noname 1