@MOLECULE DB01126 67 71 1 SMALL USER_CHARGES @ATOM 1 F1 -2.4630 1.4533 -5.8321 F 1 noname -0.1660 2 C1 -1.6592 1.6920 -6.9167 C.3 1 noname 0.4176 3 F2 -0.4197 2.0912 -6.4879 F 1 noname -0.1660 4 F3 -2.2152 2.6787 -7.6894 F 1 noname -0.1660 5 C2 -1.5310 0.4702 -7.7057 C.2 1 noname 0.0148 6 C3 -0.9895 -0.6741 -7.1317 C.2 1 noname 0.0211 7 C4 -1.9504 0.4513 -9.0308 C.2 1 noname -0.0105 8 N1 -0.5852 -0.6559 -5.8543 N.3 1 noname -0.1316 9 C5 -0.8675 -1.8373 -7.8829 C.2 1 noname 0.0059 10 C6 -1.8283 -0.7119 -9.7819 C.2 1 noname -0.0196 11 C7 -0.0632 -1.7591 -5.3010 C.2 1 noname 0.1313 12 C8 -1.2869 -1.8562 -9.2079 C.2 1 noname -0.0004 13 O1 -0.4295 -2.8882 -5.6928 O.2 1 noname -0.2748 14 C9 0.9940 -1.6352 -4.1761 C.3 1 noname 0.0387 15 C10 -1.1587 -3.0780 -9.9969 C.3 1 noname 0.4161 16 C11 2.3330 -0.8999 -4.4559 C.3 1 noname -0.0183 17 C12 1.3168 -3.0265 -3.5781 C.3 1 noname -0.0413 18 F4 0.1611 -3.4436 -10.0620 F 1 noname -0.1661 19 F5 -1.8823 -4.0815 -9.4061 F 1 noname -0.1661 20 F6 -1.6345 -2.8561 -11.2634 F 1 noname -0.1661 21 C13 3.1128 -1.4900 -3.2371 C.3 1 noname -0.0321 22 C14 2.1606 0.6387 -4.2208 C.3 1 noname -0.0465 23 C15 2.9785 -1.1660 -5.8754 C.3 1 noname -0.0586 24 C16 2.7979 -2.9990 -3.1895 C.3 1 noname -0.0489 25 C17 4.5696 -0.9355 -3.0996 C.3 1 noname -0.0342 26 C18 3.4901 1.3868 -3.9197 C.3 1 noname -0.0487 27 C19 4.4272 0.6222 -2.8927 C.3 1 noname -0.0278 28 C20 5.3171 -1.6236 -1.9221 C.3 1 noname -0.0483 29 C21 5.7501 1.3726 -2.4512 C.3 1 noname 0.0048 30 C22 6.5271 -0.9214 -1.2735 C.3 1 noname -0.0362 31 C23 5.2377 2.3740 -1.5113 C.2 1 noname -0.0352 32 C24 6.9032 0.4839 -1.8154 C.3 1 noname 0.0234 33 C25 6.4859 2.1117 -3.6062 C.3 1 noname -0.0543 34 C26 5.6711 2.5785 -0.2611 C.2 1 noname 0.0175 35 N2 7.6263 1.2272 -0.7362 N.3 1 noname -0.0780 36 C27 6.7651 1.8378 0.3227 C.2 1 noname 0.0133 37 O2 6.9655 1.7224 1.5511 O.2 1 noname -0.2992 38 H1 -2.3750 1.3487 -9.4809 H 1 noname 0.0629 39 H2 -0.6738 0.1893 -5.3085 H 1 noname 0.1371 40 H3 -0.4429 -2.7347 -7.4328 H 1 noname 0.0645 41 H4 -2.1572 -0.7266 -10.8210 H 1 noname 0.0628 42 H5 0.4768 -0.9684 -3.4861 H 1 noname 0.0403 43 H6 0.7431 -3.1304 -2.6572 H 1 noname 0.0274 44 H7 1.2057 -3.7614 -4.3753 H 1 noname 0.0274 45 H8 2.7708 -1.1460 -2.2610 H 1 noname 0.0311 46 H9 1.8007 1.0470 -5.1652 H 1 noname 0.0272 47 H10 1.5566 0.7376 -3.3189 H 1 noname 0.0272 48 H11 3.0552 -2.2401 -6.0441 H 1 noname 0.0236 49 H12 2.3523 -0.7206 -6.6485 H 1 noname 0.0236 50 H13 3.9727 -0.7206 -5.9118 H 1 noname 0.0236 51 H14 2.8862 -3.3373 -2.1571 H 1 noname 0.0270 52 H15 3.3664 -3.4950 -3.9761 H 1 noname 0.0270 53 H16 5.1715 -1.1582 -3.9807 H 1 noname 0.0309 54 H17 4.0307 1.4134 -4.8658 H 1 noname 0.0270 55 H18 3.1976 2.3171 -3.4328 H 1 noname 0.0270 56 H19 3.8234 0.6711 -1.9865 H 1 noname 0.0315 57 H20 4.5789 -1.6844 -1.1224 H 1 noname 0.0270 58 H21 5.7317 -2.5356 -2.3516 H 1 noname 0.0270 59 H22 6.2363 -0.7603 -0.2355 H 1 noname 0.0283 60 H23 7.3808 -1.5573 -1.5080 H 1 noname 0.0283 61 H24 4.4291 3.0551 -1.7765 H 1 noname 0.0584 62 H25 7.5828 0.2930 -2.6460 H 1 noname 0.0478 63 H26 6.9199 1.3799 -4.2875 H 1 noname 0.0240 64 H27 5.7760 2.7364 -4.1482 H 1 noname 0.0240 65 H28 7.2772 2.7364 -3.1919 H 1 noname 0.0240 66 H29 5.1305 3.3521 0.2843 H 1 noname 0.0671 67 H30 8.6327 1.3114 -0.7234 H 1 noname 0.1316 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 1 11 9 12 2 12 10 12 1 13 11 13 2 14 14 11 1 15 12 15 1 16 14 16 1 17 14 17 1 18 15 18 1 19 15 19 1 20 15 20 1 21 16 21 1 22 16 22 1 23 16 23 1 24 17 24 1 25 21 25 1 26 21 24 1 27 22 26 1 28 25 27 1 29 25 28 1 30 27 26 1 31 27 29 1 32 28 30 1 33 29 31 1 34 29 32 1 35 29 33 1 36 30 32 1 37 31 34 2 38 32 35 1 39 34 36 1 40 35 36 1 41 36 37 2 42 7 38 1 43 8 39 1 44 9 40 1 45 10 41 1 46 14 42 1 47 17 43 1 48 17 44 1 49 21 45 1 50 22 46 1 51 22 47 1 52 23 48 1 53 23 49 1 54 23 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 26 54 1 59 26 55 1 60 27 56 1 61 28 57 1 62 28 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 33 65 1 70 34 66 1 71 35 67 1 @SUBSTRUCTURE 1 noname 1