@MOLECULE 76972049 67 72 1 SMALL USER_CHARGES @ATOM 1 F1 2.5949 -3.1287 2.5207 F 1 noname -0.1512 2 F2 0.2325 -3.9202 3.5376 F 1 noname -0.1515 3 O1 6.8651 -3.1201 0.6890 O.3 1 noname -0.1932 4 O2 6.9046 -2.8737 -1.6787 O.2 1 noname -0.2513 5 O3 3.5661 1.1300 0.5080 O.2 1 noname -0.2511 6 N1 4.9787 -2.0985 -0.4642 N.3 1 noname -0.0278 7 N2 1.7039 0.0130 -0.2717 N.3 1 noname -0.1022 8 N3 5.9043 -3.0925 4.0737 N.3 1 noname -0.3233 9 N4 1.4392 1.8373 1.0044 N.3 1 noname -0.0920 10 N5 9.5030 -4.9320 1.9960 N.2 1 noname -0.2384 11 N6 -1.0092 1.8394 1.0491 N.2 1 noname -0.2243 12 C1 2.3249 -1.0221 -1.0804 C.3 1 noname 0.0260 13 C2 2.4979 -2.3980 -0.3384 C.3 1 noname -0.0231 14 C3 3.5209 -0.5442 -1.9852 C.3 1 noname -0.0231 15 C4 4.9379 -4.7148 2.4823 C.3 1 noname 0.0432 16 C5 3.8702 -3.0975 -0.5951 C.3 1 noname 0.0096 17 C6 4.9265 -0.9621 -1.4394 C.3 1 noname 0.0096 18 C7 5.2196 -5.7513 1.3603 C.3 1 noname -0.0416 19 C8 6.0232 -4.4944 3.6081 C.3 1 noname 0.0385 20 C9 6.4899 -5.6466 0.4629 C.3 1 noname -0.0196 21 C10 7.4669 -4.4576 0.7352 C.3 1 noname 0.1109 22 C11 7.5007 -4.7019 3.3311 C.2 1 noname 0.0014 23 C12 8.1446 -4.7005 2.0406 C.2 1 noname 0.0266 24 C13 3.5680 -5.1738 3.0720 C.2 1 noname 0.0110 25 C14 6.3136 -2.7161 -0.5885 C.2 1 noname 0.0535 26 C15 0.3738 0.2096 -0.0901 C.2 1 noname 0.0370 27 C16 2.3254 1.0053 0.4218 C.2 1 noname 0.1326 28 C17 8.3256 -4.9480 4.4798 C.2 1 noname -0.0278 29 C18 0.2307 1.3645 0.6980 C.2 1 noname 0.0620 30 C19 2.4754 -4.3151 3.0412 C.2 1 noname 0.0641 31 C20 3.4404 -6.4413 3.6281 C.2 1 noname -0.0515 32 C21 -0.7934 -0.4836 -0.5136 C.2 1 noname -0.0080 33 C22 9.7033 -5.2143 4.3825 C.2 1 noname -0.0229 34 C23 10.2770 -5.1840 3.1017 C.2 1 noname 0.0013 35 C24 1.2551 -4.7239 3.5664 C.2 1 noname 0.0670 36 C25 2.2201 -6.8501 4.1534 C.2 1 noname -0.0505 37 C26 -2.0763 0.0093 -0.1364 C.2 1 noname -0.0224 38 C27 1.1275 -5.9914 4.1225 C.2 1 noname -0.0025 39 C28 -2.1544 1.1917 0.6528 C.2 1 noname 0.0021 40 H1 1.5386 -1.2725 -1.7926 H 1 noname 0.0477 41 H2 1.6885 -3.0695 -0.6249 H 1 noname 0.0296 42 H3 2.3949 -2.1840 0.7254 H 1 noname 0.0296 43 H4 3.3919 -0.9355 -2.9944 H 1 noname 0.0296 44 H5 3.4802 0.5381 -2.1084 H 1 noname 0.0296 45 H6 4.7224 -3.7629 2.0031 H 1 noname 0.0372 46 H7 5.4230 -0.0919 -1.0101 H 1 noname 0.0437 47 H8 5.5926 -1.1910 -2.2713 H 1 noname 0.0437 48 H9 3.8798 -3.5213 -1.5993 H 1 noname 0.0437 49 H10 3.9968 -3.9192 0.1098 H 1 noname 0.0437 50 H11 4.3365 -5.8529 0.7295 H 1 noname 0.0274 51 H12 5.3367 -6.7148 1.8562 H 1 noname 0.0274 52 H13 5.7594 -5.1198 4.4798 H 1 noname 0.0520 53 H14 6.1942 -5.6409 -0.5862 H 1 noname 0.0297 54 H15 7.0487 -6.5770 0.5642 H 1 noname 0.0297 55 H16 8.2358 -4.5115 -0.0472 H 1 noname 0.0678 56 H17 4.9659 -2.9359 4.4470 H 1 noname 0.1190 57 H18 6.0693 -2.4580 3.2897 H 1 noname 0.1190 58 H19 7.8951 -4.9291 5.4043 H 1 noname 0.0627 59 H20 1.6400 2.6216 1.5387 H 1 noname 0.1401 60 H21 4.2421 -7.0714 3.6507 H 1 noname 0.0626 61 H22 -0.7131 -1.3263 -1.0826 H 1 noname 0.0641 62 H23 10.2631 -5.4211 5.2096 H 1 noname 0.0638 63 H24 11.2773 -5.3506 2.9916 H 1 noname 0.0839 64 H25 2.1264 -7.7802 4.5615 H 1 noname 0.0623 65 H26 -2.9245 -0.4771 -0.4270 H 1 noname 0.0639 66 H27 0.2320 -6.2914 4.5080 H 1 noname 0.0654 67 H28 -3.0656 1.5601 0.9255 H 1 noname 0.0839 @BOND 1 1 30 1 2 2 35 1 3 21 3 1 4 3 25 1 5 4 25 2 6 5 27 2 7 6 16 1 8 6 17 1 9 6 25 1 10 7 12 1 11 7 26 1 12 7 27 1 13 19 8 1 14 8 56 1 15 8 57 1 16 9 27 1 17 9 29 1 18 9 59 1 19 10 23 1 20 10 34 2 21 11 29 1 22 11 39 2 23 12 13 1 24 12 14 1 25 12 40 1 26 13 16 1 27 13 41 1 28 13 42 1 29 14 17 1 30 14 43 1 31 14 44 1 32 15 18 1 33 15 19 1 34 15 24 1 35 15 45 1 36 16 48 1 37 16 49 1 38 17 46 1 39 17 47 1 40 18 20 1 41 18 50 1 42 18 51 1 43 19 22 1 44 19 52 1 45 20 21 1 46 20 53 1 47 20 54 1 48 21 23 1 49 21 55 1 50 22 23 2 51 22 28 1 52 24 30 2 53 24 31 1 54 26 29 2 55 26 32 1 56 28 33 2 57 28 58 1 58 30 35 1 59 31 36 2 60 31 60 1 61 32 37 2 62 32 61 1 63 33 34 1 64 33 62 1 65 34 63 1 66 35 38 2 67 36 38 1 68 36 64 1 69 37 39 1 70 37 65 1 71 38 66 1 72 39 67 1 @SUBSTRUCTURE 1 noname 1