@MOLECULE 76969793 55 59 1 SMALL USER_CHARGES @ATOM 1 F1 16.2439 0.7288 -0.5178 F 1 noname -0.1636 2 O1 10.6651 2.0217 -2.8713 O.2 1 noname -0.2978 3 N1 4.0524 -0.2822 -1.1082 N.3 1 noname -0.2919 4 N2 6.1652 1.4929 -0.9304 N.3 1 noname -0.3004 5 N3 1.7781 -2.8176 -1.9409 N.3 1 noname -0.0792 6 C1 4.4622 0.3502 -2.4213 C.3 1 noname 0.0269 7 C2 5.9581 0.6888 -2.1869 C.3 1 noname 0.0143 8 C3 4.0645 -0.4901 -3.6797 C.3 1 noname 0.0281 9 C4 3.9531 0.5360 0.1143 C.3 1 noname 0.0118 10 C5 3.8225 -1.7480 -0.9698 C.3 1 noname 0.0372 11 C6 5.1408 1.5302 0.1706 C.3 1 noname 0.0111 12 C7 2.9307 -1.3943 -3.2987 C.2 1 noname -0.0261 13 C8 2.8768 -2.0446 -2.0525 C.2 1 noname -0.1114 14 C9 7.4775 1.1839 -0.3648 C.3 1 noname -0.0012 15 C10 1.7847 -1.8040 -3.9656 C.2 1 noname -0.0300 16 C11 1.0757 -2.6551 -3.0821 C.2 1 noname -0.0877 17 C12 8.5663 1.5354 -1.3806 C.3 1 noname -0.0331 18 C13 1.3577 -1.6049 -5.3221 C.2 1 noname -0.0395 19 C14 -0.1485 -3.2928 -3.4551 C.2 1 noname -0.0438 20 C15 9.9396 1.2120 -0.7887 C.3 1 noname 0.0120 21 C16 0.2044 -2.3296 -5.7346 C.2 1 noname -0.0540 22 C17 -0.5468 -3.1358 -4.8154 C.2 1 noname -0.0511 23 C18 10.9786 1.5475 -1.7580 C.2 1 noname 0.0921 24 C19 12.3163 1.3395 -1.4429 C.2 1 noname -0.0220 25 C20 13.3055 1.6588 -2.3657 C.2 1 noname -0.0020 26 C21 12.6649 0.8121 -0.2050 C.2 1 noname -0.0020 27 C22 14.6433 1.4508 -2.0506 C.2 1 noname 0.0043 28 C23 14.0026 0.6041 0.1101 C.2 1 noname 0.0043 29 C24 14.9918 0.9235 -0.8127 C.2 1 noname 0.0407 30 H1 3.9628 1.3121 -2.5687 H 1 noname 0.0484 31 H2 6.3431 1.2448 -3.0417 H 1 noname 0.0447 32 H3 6.5111 -0.2433 -2.0707 H 1 noname 0.0447 33 H4 3.7429 0.1798 -4.4771 H 1 noname 0.0333 34 H5 4.9293 -1.1081 -3.9215 H 1 noname 0.0333 35 H6 3.0150 1.0908 0.1050 H 1 noname 0.0444 36 H7 3.9290 -0.1427 0.9669 H 1 noname 0.0444 37 H8 3.3505 -1.9526 -0.0089 H 1 noname 0.0494 38 H9 4.7805 -2.2450 -1.1228 H 1 noname 0.0494 39 H10 4.7597 2.5458 0.2780 H 1 noname 0.0443 40 H11 5.6583 1.3322 1.1092 H 1 noname 0.0443 41 H12 7.5303 0.1210 -0.1288 H 1 noname 0.0430 42 H13 7.6274 1.7659 0.5445 H 1 noname 0.0430 43 H14 1.5390 -3.3804 -1.1879 H 1 noname 0.1525 44 H15 8.4164 0.9534 -2.2900 H 1 noname 0.0284 45 H16 8.5135 2.5982 -1.6166 H 1 noname 0.0284 46 H17 1.8540 -0.9781 -5.9555 H 1 noname 0.0629 47 H18 -0.7040 -3.8282 -2.7879 H 1 noname 0.0642 48 H19 9.9924 0.1492 -0.5527 H 1 noname 0.0350 49 H20 10.0895 1.7940 0.1206 H 1 noname 0.0350 50 H21 -0.0956 -2.2746 -6.7079 H 1 noname 0.0622 51 H22 -1.3883 -3.6094 -5.1439 H 1 noname 0.0623 52 H23 13.0497 2.0458 -3.2742 H 1 noname 0.0631 53 H24 11.9390 0.5777 0.4722 H 1 noname 0.0631 54 H25 15.3691 1.6852 -2.7278 H 1 noname 0.0653 55 H26 14.2584 0.2171 1.0185 H 1 noname 0.0653 @BOND 1 1 29 1 2 2 23 2 3 3 6 1 4 3 9 1 5 3 10 1 6 4 7 1 7 4 11 1 8 4 14 1 9 5 13 1 10 5 16 1 11 5 43 1 12 6 7 1 13 6 8 1 14 6 30 1 15 7 31 1 16 7 32 1 17 8 12 1 18 8 33 1 19 8 34 1 20 9 11 1 21 9 35 1 22 9 36 1 23 10 13 1 24 10 37 1 25 10 38 1 26 11 39 1 27 11 40 1 28 12 13 2 29 12 15 1 30 14 17 1 31 14 41 1 32 14 42 1 33 15 16 1 34 15 18 2 35 16 19 2 36 17 20 1 37 17 44 1 38 17 45 1 39 18 21 1 40 18 46 1 41 19 22 1 42 19 47 1 43 20 23 1 44 20 48 1 45 20 49 1 46 21 22 2 47 21 50 1 48 22 51 1 49 23 24 1 50 24 25 2 51 24 26 1 52 25 27 1 53 25 52 1 54 26 28 2 55 26 53 1 56 27 29 2 57 27 54 1 58 28 29 1 59 28 55 1 @SUBSTRUCTURE 1 noname 1