@MOLECULE 136442 64 69 1 SMALL USER_CHARGES @ATOM 1 F1 5.1071 -3.6013 5.7031 F 1 noname -0.1578 2 C1 5.0060 -2.5247 4.9797 C.2 1 noname 0.0652 3 C2 5.9674 -1.4649 5.0891 C.2 1 noname 0.0404 4 C3 3.9423 -2.3593 4.0570 C.2 1 noname 0.0262 5 C4 6.8948 -1.4534 6.1503 C.2 1 noname 0.0921 6 C5 5.9382 -0.2899 4.2725 C.2 1 noname 0.0010 7 C6 3.8627 -1.1540 3.2639 C.2 1 noname -0.0041 8 N1 7.9728 -0.6540 6.2551 N.2 1 noname -0.2705 9 N2 6.7406 -2.1073 7.3119 N.2 1 noname -0.1846 10 C7 4.8710 -0.1371 3.3646 C.2 1 noname -0.0277 11 C8 2.7807 -0.9472 2.3481 C.2 1 noname 0.0613 12 N3 8.4345 -0.7589 7.4530 N.3 1 noname -0.0026 13 C9 7.6930 -1.6476 8.1305 C.2 1 noname -0.0102 14 C10 2.5822 0.1128 1.4528 C.2 1 noname 0.0213 15 C11 1.6532 -1.7502 2.1169 C.2 1 noname 0.0444 16 N4 3.3442 1.1952 1.1792 N.2 1 noname -0.1933 17 N5 1.4146 -0.0682 0.7965 N.3 1 noname -0.0591 18 N6 0.8721 -1.1742 1.1821 N.2 1 noname -0.2973 19 C12 2.9535 2.1376 0.2564 C.2 1 noname 0.0793 20 C13 0.9388 0.8128 -0.1409 C.2 1 noname -0.0354 21 N7 3.7787 3.2254 0.0645 N.3 1 noname -0.0943 22 C14 1.7155 1.9592 -0.4420 C.2 1 noname 0.0194 23 C15 4.5786 3.7159 1.1470 C.2 1 noname 0.0537 24 C16 4.1402 3.8025 -1.2047 C.3 1 noname 0.0405 25 O1 4.2989 3.9548 2.3417 O.2 1 noname -0.2701 26 N8 5.8268 3.8459 0.4010 N.3 1 noname -0.0438 27 C17 3.3909 5.1160 -1.5262 C.3 1 noname -0.0292 28 C18 5.6522 4.0494 -1.0500 C.3 1 noname 0.0240 29 C19 7.1164 3.4414 1.0057 C.3 1 noname 0.0226 30 C20 3.8461 5.6424 -2.8888 C.3 1 noname -0.0612 31 C21 1.8848 4.8490 -1.5599 C.3 1 noname -0.0612 32 C22 7.3698 1.9351 1.0308 C.3 1 noname 0.0201 33 N9 8.6274 1.6410 1.6772 N.3 1 noname -0.3126 34 C23 7.5141 1.2963 -0.3442 C.3 1 noname -0.0353 35 C24 8.7460 0.2279 1.3893 C.3 1 noname -0.0044 36 C25 8.2229 -0.0151 -0.0284 C.3 1 noname -0.0391 37 H1 3.1960 -3.1477 3.9587 H 1 noname 0.0660 38 H2 6.7133 0.4734 4.3406 H 1 noname 0.0631 39 H3 4.8258 0.7593 2.7461 H 1 noname 0.0629 40 H4 9.2302 -0.2406 7.7970 H 1 noname 0.1766 41 H5 7.8392 -1.9454 9.1688 H 1 noname 0.1028 42 H6 1.4151 -2.6977 2.6003 H 1 noname 0.0864 43 H7 -0.0161 0.6104 -0.6259 H 1 noname 0.0815 44 H8 1.3726 2.6789 -1.1853 H 1 noname 0.0670 45 H9 3.8544 3.1021 -1.9895 H 1 noname 0.0493 46 H10 3.6050 5.8645 -0.7633 H 1 noname 0.0314 47 H11 6.1976 3.2601 -1.5673 H 1 noname 0.0452 48 H12 5.8675 5.0950 -1.2701 H 1 noname 0.0452 49 H13 7.8793 3.8677 0.3543 H 1 noname 0.0452 50 H14 7.0508 3.7565 2.0470 H 1 noname 0.0452 51 H15 4.0663 4.8025 -3.5477 H 1 noname 0.0234 52 H16 3.0541 6.2499 -3.3267 H 1 noname 0.0234 53 H17 4.7423 6.2499 -2.7627 H 1 noname 0.0234 54 H18 1.5048 4.7816 -0.5405 H 1 noname 0.0234 55 H19 1.3829 5.6638 -2.0816 H 1 noname 0.0234 56 H20 1.6937 3.9112 -2.0816 H 1 noname 0.0234 57 H21 6.5288 1.5153 1.5827 H 1 noname 0.0478 58 H22 9.2492 2.2519 2.1874 H 1 noname 0.1225 59 H23 6.5170 1.0635 -0.7181 H 1 noname 0.0283 60 H24 8.1882 1.9139 -0.9378 H 1 noname 0.0283 61 H25 9.8132 0.0061 1.3970 H 1 noname 0.0428 62 H26 8.0789 -0.2798 2.0859 H 1 noname 0.0428 63 H27 7.4736 -0.8055 0.0135 H 1 noname 0.0280 64 H28 9.0780 -0.1096 -0.6977 H 1 noname 0.0280 @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 34 36 1 41 35 36 1 42 4 37 1 43 6 38 1 44 10 39 1 45 12 40 1 46 13 41 1 47 15 42 1 48 20 43 1 49 22 44 1 50 24 45 1 51 27 46 1 52 28 47 1 53 28 48 1 54 29 49 1 55 29 50 1 56 30 51 1 57 30 52 1 58 30 53 1 59 31 54 1 60 31 55 1 61 31 56 1 62 32 57 1 63 33 58 1 64 34 59 1 65 34 60 1 66 35 61 1 67 35 62 1 68 36 63 1 69 36 64 1 @SUBSTRUCTURE 1 noname 1