@MOLECULE 172306 60 63 1 SMALL USER_CHARGES @ATOM 1 F1 2.9654 2.3954 -0.8199 F 1 noname -0.1570 2 C1 2.1134 1.6832 -0.1421 C.2 1 noname 0.0637 3 C2 1.2775 2.2768 0.8531 C.2 1 noname 0.0393 4 C3 1.9804 0.2941 -0.3628 C.2 1 noname 0.0195 5 C4 1.3928 3.7182 1.1116 C.2 1 noname 0.0305 6 C5 0.3573 1.5407 1.6524 C.2 1 noname -0.0003 7 C6 1.0521 -0.5220 0.4138 C.2 1 noname -0.0105 8 O1 1.6807 4.1309 2.2559 O.2 1 noname -0.2915 9 N1 1.1630 4.6912 -0.0055 N.3 1 noname -0.0652 10 C7 0.2625 0.1442 1.4174 C.2 1 noname -0.0350 11 C8 0.9163 -1.9807 0.2192 C.2 1 noname -0.0052 12 C9 1.5776 6.0205 0.4632 C.3 1 noname 0.0061 13 C10 2.0053 4.5924 -1.2237 C.3 1 noname 0.0061 14 C11 0.0760 -2.8698 1.0237 C.2 1 noname 0.0144 15 C12 1.6907 -2.5659 -0.8479 C.2 1 noname -0.0206 16 C13 3.0918 6.1797 0.2070 C.3 1 noname -0.0387 17 C14 3.3709 5.2477 -0.9722 C.3 1 noname -0.0387 18 C15 -0.7222 -2.5923 2.0503 C.1 1 noname -0.0193 19 C16 0.0529 -4.2532 0.7395 C.2 1 noname 0.0216 20 C17 1.6358 -3.9552 -1.0913 C.2 1 noname -0.0092 21 C18 -1.4605 -2.4002 2.9864 C.1 1 noname -0.0298 22 N2 0.8260 -4.7164 -0.2897 N.2 1 noname -0.2584 23 C19 -0.7745 -5.1652 1.5238 C.3 1 noname 0.0440 24 C20 -2.2693 -2.1712 4.0157 C.2 1 noname -0.0346 25 C21 0.1156 -6.2162 2.1902 C.3 1 noname -0.0597 26 C22 -2.5123 -0.8288 4.4428 C.2 1 noname 0.0150 27 C23 -2.9106 -3.2444 4.7177 C.2 1 noname -0.0275 28 N3 -3.3601 -0.6426 5.5185 N.2 1 noname -0.2728 29 C24 -1.8875 0.3047 3.7672 C.3 1 noname 0.0442 30 C25 -3.7820 -3.0286 5.8256 C.2 1 noname -0.0435 31 C26 -3.9812 -1.6693 6.1993 C.2 1 noname 0.0144 32 C27 -2.9729 1.2252 3.2056 C.3 1 noname -0.0597 33 N4 -4.7864 -1.3819 7.2311 N.3 1 noname -0.1209 34 H1 2.6004 -0.1524 -1.1402 H 1 noname 0.0660 35 H2 -0.2511 2.0274 2.4147 H 1 noname 0.0631 36 H3 -0.4357 -0.4323 2.0243 H 1 noname 0.0629 37 H4 1.0553 6.7404 -0.1668 H 1 noname 0.0435 38 H5 1.4197 6.0244 1.5417 H 1 noname 0.0435 39 H6 2.1816 3.5286 -1.3832 H 1 noname 0.0435 40 H7 1.4998 5.1817 -1.9887 H 1 noname 0.0435 41 H8 2.3279 -1.9481 -1.4807 H 1 noname 0.0645 42 H9 3.2722 7.2014 -0.1271 H 1 noname 0.0280 43 H10 3.6241 5.7876 1.0736 H 1 noname 0.0280 44 H11 4.0627 4.4753 -0.6365 H 1 noname 0.0280 45 H12 3.6183 5.8622 -1.8378 H 1 noname 0.0280 46 H13 2.2096 -4.4326 -1.8857 H 1 noname 0.0839 47 H14 -1.2194 -4.5613 2.3147 H 1 noname 0.0329 48 H15 -1.4136 -5.6814 0.8074 H 1 noname 0.0329 49 H16 0.0377 -6.1242 3.2735 H 1 noname 0.0234 50 H17 -0.2075 -7.2117 1.8859 H 1 noname 0.0234 51 H18 1.1507 -6.0613 1.8859 H 1 noname 0.0234 52 H19 -2.7275 -4.2693 4.3950 H 1 noname 0.0637 53 H20 -1.3544 0.8579 4.5405 H 1 noname 0.0329 54 H21 -1.3412 -0.1140 2.9220 H 1 noname 0.0329 55 H22 -4.2654 -3.8507 6.3534 H 1 noname 0.0656 56 H23 -3.5184 1.6878 4.0282 H 1 noname 0.0234 57 H24 -2.5112 2.0006 2.5943 H 1 noname 0.0234 58 H25 -3.6624 0.6431 2.5943 H 1 noname 0.0234 59 H26 -4.4003 -1.2736 8.1581 H 1 noname 0.1257 60 H27 -5.7794 -1.2736 7.0818 H 1 noname 0.1257 @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 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 17 1 22 18 21 3 23 19 22 2 24 19 23 1 25 20 22 1 26 21 24 1 27 23 25 1 28 24 26 2 29 24 27 1 30 26 28 1 31 26 29 1 32 27 30 2 33 28 31 2 34 29 32 1 35 30 31 1 36 31 33 1 37 4 34 1 38 6 35 1 39 10 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 15 41 1 45 16 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 20 46 1 50 23 47 1 51 23 48 1 52 25 49 1 53 25 50 1 54 25 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 30 55 1 59 32 56 1 60 32 57 1 61 32 58 1 62 33 59 1 63 33 60 1 @SUBSTRUCTURE 1 noname 1