@MOLECULE 245521 62 66 1 SMALL USER_CHARGES @ATOM 1 F1 1.0015 -0.8593 -6.6863 F 1 noname -0.1250 2 C1 1.9448 -1.4088 -5.9786 C.2 1 noname 0.0924 3 N1 3.1348 -1.7402 -6.5648 N.2 1 noname -0.1766 4 C2 1.7363 -1.6678 -4.5788 C.2 1 noname 0.0283 5 C3 4.1788 -2.3231 -5.8827 C.2 1 noname 0.0645 6 C4 0.4781 -1.3253 -3.9390 C.2 1 noname -0.0299 7 C5 2.8561 -2.2812 -3.8890 C.2 1 noname -0.0086 8 O1 5.3172 -2.6161 -6.5464 O.3 1 noname -0.2408 9 C6 4.0873 -2.6239 -4.4966 C.2 1 noname 0.0007 10 C7 0.3036 -1.6035 -2.5464 C.2 1 noname -0.0044 11 C8 -0.6283 -0.7089 -4.6284 C.2 1 noname -0.0208 12 C9 5.2322 -3.9316 -7.0743 C.3 1 noname 0.0563 13 C10 -0.8958 -1.2768 -1.8888 C.2 1 noname 0.0158 14 C11 -1.8574 -0.3668 -4.0100 C.2 1 noname -0.0061 15 C12 6.5225 -4.2636 -7.8266 C.3 1 noname -0.0162 16 C13 -1.9674 -0.6593 -2.6217 C.2 1 noname 0.0475 17 C14 -1.1053 -1.4872 -0.5023 C.2 1 noname 0.0301 18 C15 6.4308 -5.6810 -8.3954 C.3 1 noname -0.0002 19 N2 -3.1238 -0.3126 -1.9807 N.2 1 noname -0.2391 20 N3 -0.3656 -2.0364 0.4811 N.3 1 noname -0.1035 21 C16 -2.2981 -1.0772 0.0927 C.2 1 noname 0.0324 22 N4 7.6637 -5.9983 -9.1142 N.3 1 noname -0.3092 23 C17 -3.3469 -0.4866 -0.6453 C.2 1 noname 0.0275 24 C18 -1.0619 -1.9250 1.6351 C.2 1 noname 0.1307 25 C19 0.9014 -2.6807 0.2730 C.3 1 noname 0.0491 26 N5 -2.2417 -1.3401 1.3986 N.3 1 noname -0.1055 27 C20 7.5762 -7.3527 -9.6577 C.3 1 noname -0.0136 28 C21 8.7985 -5.9140 -8.1962 C.3 1 noname -0.0136 29 O2 -0.6629 -2.3109 2.7551 O.2 1 noname -0.2509 30 C22 0.7657 -4.1499 -0.0721 C.3 1 noname 0.0633 31 C23 1.9547 -2.6938 1.3746 C.3 1 noname -0.0107 32 C24 -3.2396 -1.0547 2.3529 C.3 1 noname 0.0008 33 O3 2.1132 -4.5840 -0.0982 O.3 1 noname -0.3796 34 C25 2.8008 -3.8883 0.9611 C.3 1 noname 0.0484 35 H1 2.7649 -2.5030 -2.8257 H 1 noname 0.0632 36 H2 4.9031 -3.0846 -3.9394 H 1 noname 0.0667 37 H3 1.1023 -2.0750 -1.9738 H 1 noname 0.0636 38 H4 -0.5286 -0.4861 -5.6907 H 1 noname 0.0629 39 H5 5.1680 -4.5892 -6.2074 H 1 noname 0.0573 40 H6 4.4175 -3.9024 -7.7978 H 1 noname 0.0573 41 H7 -2.6711 0.0945 -4.5696 H 1 noname 0.0645 42 H8 6.5735 -3.5854 -8.6784 H 1 noname 0.0303 43 H9 7.3240 -4.2722 -7.0879 H 1 noname 0.0303 44 H10 6.3884 -6.3713 -7.5528 H 1 noname 0.0431 45 H11 5.6379 -5.6845 -9.1433 H 1 noname 0.0431 46 H12 -4.2928 -0.1768 -0.2011 H 1 noname 0.0857 47 H13 1.1890 -1.9912 -0.5207 H 1 noname 0.0501 48 H14 7.5298 -8.0705 -8.8388 H 1 noname 0.0394 49 H15 6.6786 -7.4412 -10.2698 H 1 noname 0.0394 50 H16 8.4549 -7.5561 -10.2698 H 1 noname 0.0394 51 H17 8.4371 -5.9408 -7.1683 H 1 noname 0.0394 52 H18 9.4682 -6.7566 -8.3680 H 1 noname 0.0394 53 H19 9.3363 -4.9816 -8.3680 H 1 noname 0.0394 54 H20 0.2753 -4.6682 0.7520 H 1 noname 0.0583 55 H21 0.3757 -4.2459 -1.0854 H 1 noname 0.0583 56 H22 2.5616 -1.7929 1.2843 H 1 noname 0.0307 57 H23 1.4646 -2.9283 2.3196 H 1 noname 0.0307 58 H24 -2.8281 -1.1724 3.3554 H 1 noname 0.0404 59 H25 -3.5865 -0.0298 2.2206 H 1 noname 0.0404 60 H26 -4.0759 -1.7412 2.2206 H 1 noname 0.0404 61 H27 3.7250 -3.5096 0.5247 H 1 noname 0.0566 62 H28 2.8387 -4.5798 1.8028 H 1 noname 0.0566 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 9 1 12 8 12 1 13 10 13 1 14 11 14 2 15 12 15 1 16 13 16 1 17 13 17 2 18 14 16 1 19 15 18 1 20 16 19 2 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 25 20 1 27 21 26 1 28 21 23 2 29 22 27 1 30 22 28 1 31 24 29 2 32 24 26 1 33 25 30 1 34 25 31 1 35 26 32 1 36 30 33 1 37 31 34 1 38 33 34 1 39 7 35 1 40 9 36 1 41 10 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 14 41 1 46 15 42 1 47 15 43 1 48 18 44 1 49 18 45 1 50 23 46 1 51 25 47 1 52 27 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 28 52 1 57 28 53 1 58 30 54 1 59 30 55 1 60 31 56 1 61 31 57 1 62 32 58 1 63 32 59 1 64 32 60 1 65 34 61 1 66 34 62 1 @SUBSTRUCTURE 1 noname 1