@MOLECULE 27804 66 71 1 SMALL USER_CHARGES @ATOM 1 F1 0.6453 5.5287 -2.3616 F 1 noname -0.1571 2 C1 0.9988 4.3032 -2.1049 C.2 1 noname 0.0553 3 C2 0.0972 3.4012 -1.4484 C.2 1 noname 0.0337 4 C3 2.2979 3.8225 -2.4711 C.2 1 noname -0.0192 5 C4 0.5059 2.0542 -1.1734 C.2 1 noname 0.0212 6 C5 -1.1716 3.8321 -1.0791 C.2 1 noname 0.0253 7 C6 2.7322 2.4865 -2.2222 C.2 1 noname -0.0342 8 N1 -0.4061 1.2347 -0.5411 N.3 1 noname 0.0167 9 C7 1.8169 1.6014 -1.5756 C.2 1 noname -0.0484 10 O1 -1.7493 4.7181 -1.7454 O.2 1 noname -0.2930 11 N2 -1.7756 3.2978 -0.0089 N.3 1 noname -0.0844 12 C8 -0.1360 -0.0312 -0.1145 C.2 1 noname 0.0396 13 N3 0.9230 -0.2162 0.7350 N.2 1 noname -0.2667 14 C9 -0.7033 -1.1625 -0.7077 C.2 1 noname -0.0557 15 C10 1.4836 -1.4381 0.9254 C.2 1 noname 0.0797 16 C11 -0.1185 -2.4058 -0.4946 C.2 1 noname 0.0844 17 C12 -1.7592 -1.3471 -1.6032 C.2 1 noname -0.0345 18 N4 0.9762 -2.5360 0.3083 N.2 1 noname -0.2574 19 N5 2.7426 -1.4896 1.4699 N.3 1 noname 0.0405 20 N6 -0.7549 -3.3303 -1.2127 N.3 1 noname -0.0098 21 C13 -1.7540 -2.7130 -1.8833 C.2 1 noname -0.1073 22 C14 3.8967 -1.3907 0.7232 C.2 1 noname 0.0066 23 C15 5.1884 -1.4534 1.3377 C.2 1 noname 0.0036 24 C16 3.8035 -1.2003 -0.6911 C.2 1 noname -0.0175 25 O2 5.2665 -1.6381 2.6727 O.3 1 noname -0.2740 26 C17 6.3998 -1.3269 0.5859 C.2 1 noname -0.0186 27 C18 4.9935 -1.0405 -1.4418 C.2 1 noname -0.0276 28 C19 5.3176 -3.0287 2.9559 C.3 1 noname 0.0424 29 C20 6.2411 -1.1164 -0.8108 C.2 1 noname -0.0368 30 N7 5.1637 -0.7817 -2.7443 N.3 1 noname -0.1296 31 C21 7.3167 -0.9245 -1.7907 C.3 1 noname -0.0125 32 C22 4.0649 -0.7237 -3.6242 C.2 1 noname 0.1405 33 C23 6.5389 -0.6543 -3.0949 C.3 1 noname 0.0150 34 O3 3.0733 -1.4621 -3.4397 O.2 1 noname -0.2693 35 C24 4.0903 0.2421 -4.8007 C.3 1 noname 0.0730 36 N8 2.7886 0.0892 -5.4632 N.3 1 noname -0.2948 37 C25 2.9073 0.7818 -6.7445 C.3 1 noname -0.0001 38 C26 2.6023 -1.1739 -6.2228 C.3 1 noname -0.0001 39 C27 2.6947 -0.4876 -7.5785 C.3 1 noname -0.0275 40 H1 2.9896 4.5064 -2.9631 H 1 noname 0.0653 41 H2 3.7279 2.1537 -2.5155 H 1 noname 0.0624 42 H3 -1.3388 1.5868 -0.3788 H 1 noname 0.1357 43 H4 2.1213 0.5719 -1.3876 H 1 noname 0.0639 44 H5 -1.2414 3.0965 0.8243 H 1 noname 0.1274 45 H6 -2.7649 3.0965 -0.0354 H 1 noname 0.1274 46 H7 -2.4384 -0.5911 -1.9972 H 1 noname 0.0644 47 H8 2.8239 -1.6061 2.4698 H 1 noname 0.1374 48 H9 -0.5237 -4.3130 -1.2429 H 1 noname 0.1537 49 H10 -2.4458 -3.2341 -2.5450 H 1 noname 0.0789 50 H11 2.8355 -1.1772 -1.1917 H 1 noname 0.0657 51 H12 7.3845 -1.3873 1.0494 H 1 noname 0.0654 52 H13 5.3231 -3.1797 4.0354 H 1 noname 0.0535 53 H14 4.4450 -3.5195 2.5249 H 1 noname 0.0535 54 H15 6.2238 -3.4542 2.5249 H 1 noname 0.0535 55 H16 7.8593 -0.0221 -1.5088 H 1 noname 0.0330 56 H17 7.8469 -1.8722 -1.8847 H 1 noname 0.0330 57 H18 6.7512 -1.4540 -3.8045 H 1 noname 0.0443 58 H19 6.6875 0.3858 -3.3854 H 1 noname 0.0443 59 H20 4.1306 1.2574 -4.4061 H 1 noname 0.0527 60 H21 4.8492 -0.0996 -5.5046 H 1 noname 0.0527 61 H22 2.0650 1.4630 -6.8654 H 1 noname 0.0431 62 H23 3.9267 1.1492 -6.8626 H 1 noname 0.0431 63 H24 3.4628 -1.8252 -6.0695 H 1 noname 0.0431 64 H25 1.5943 -1.5553 -6.0601 H 1 noname 0.0431 65 H26 1.7336 -0.4791 -8.0927 H 1 noname 0.0292 66 H27 3.5979 -0.7761 -8.1161 H 1 noname 0.0292 @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 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 9 1 12 8 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 14 17 1 18 15 18 2 19 15 19 1 20 16 20 1 21 16 18 1 22 17 21 2 23 19 22 1 24 20 21 1 25 22 23 2 26 22 24 1 27 23 25 1 28 23 26 1 29 24 27 2 30 25 28 1 31 26 29 2 32 27 30 1 33 27 29 1 34 29 31 1 35 30 32 1 36 30 33 1 37 31 33 1 38 32 34 2 39 32 35 1 40 35 36 1 41 36 37 1 42 36 38 1 43 37 39 1 44 38 39 1 45 4 40 1 46 7 41 1 47 8 42 1 48 9 43 1 49 11 44 1 50 11 45 1 51 17 46 1 52 19 47 1 53 20 48 1 54 21 49 1 55 24 50 1 56 26 51 1 57 28 52 1 58 28 53 1 59 28 54 1 60 31 55 1 61 31 56 1 62 33 57 1 63 33 58 1 64 35 59 1 65 35 60 1 66 37 61 1 67 37 62 1 68 38 63 1 69 38 64 1 70 39 65 1 71 39 66 1 @SUBSTRUCTURE 1 noname 1