@MOLECULE 116065 69 72 1 SMALL USER_CHARGES @ATOM 1 F1 2.9810 -1.2932 2.9757 F 1 noname -0.1548 2 C1 1.7647 -0.8522 3.1124 C.2 1 noname 0.0795 3 C2 1.3839 -0.0934 4.2547 C.2 1 noname 0.0913 4 C3 0.7780 -1.1129 2.1278 C.2 1 noname 0.0265 5 C4 0.0513 0.3845 4.4795 C.2 1 noname 0.0795 6 C5 2.4634 0.1736 5.2230 C.2 1 noname 0.0475 7 C6 -0.5644 -0.6362 2.2834 C.2 1 noname 0.0121 8 F2 -0.2558 1.0400 5.5606 F 1 noname -0.1548 9 C7 -0.9266 0.1159 3.4753 C.2 1 noname 0.0265 10 O1 2.7891 -0.7168 6.0376 O.2 1 noname -0.2879 11 N1 3.1779 1.4906 5.2504 N.3 1 noname -0.0622 12 C8 -1.5303 -0.8862 1.2316 C.2 1 noname 0.0478 13 C9 3.4468 1.9075 6.6595 C.3 1 noname 0.0065 14 C10 2.7313 2.6323 4.3796 C.3 1 noname 0.0065 15 N2 -2.5112 0.0687 1.1186 N.2 1 noname -0.2213 16 C11 -1.5459 -2.0037 0.3159 C.2 1 noname 0.0415 17 C12 2.1730 2.4861 7.3532 C.3 1 noname -0.0343 18 C13 1.4762 3.3865 4.9213 C.3 1 noname -0.0343 19 C14 -3.5245 0.0259 0.2047 C.2 1 noname 0.0456 20 C15 -0.7067 -3.0262 0.2333 C.1 1 noname -0.0099 21 C16 -2.6008 -2.0278 -0.6125 C.2 1 noname 0.0371 22 C17 1.4970 3.5820 6.4720 C.3 1 noname -0.0105 23 N3 -3.5392 -1.0423 -0.6438 N.2 1 noname -0.2300 24 C18 0.0362 -3.9712 0.1254 C.1 1 noname -0.0268 25 C19 -2.6919 -3.1324 -1.5628 C.3 1 noname 0.0467 26 C20 0.0735 3.8332 6.9735 C.3 1 noname 0.0622 27 C21 0.8639 -5.0079 0.0207 C.2 1 noname -0.0250 28 C22 -4.0195 -3.8669 -1.3654 C.3 1 noname -0.0597 29 O2 0.1177 4.2718 8.3233 O.3 1 noname -0.3900 30 C23 -0.5895 4.9078 6.1095 C.3 1 noname -0.0361 31 C24 -0.7347 2.5370 6.8847 C.3 1 noname -0.0361 32 C25 2.0806 -5.0296 0.7714 C.2 1 noname 0.0133 33 C26 0.5635 -6.1210 -0.8341 C.2 1 noname -0.0239 34 N4 2.9024 -6.1308 0.6275 N.2 1 noname -0.2618 35 C27 1.4272 -7.2478 -0.9670 C.2 1 noname -0.0301 36 C28 2.6204 -7.2057 -0.1932 C.2 1 noname 0.0185 37 N5 3.4857 -8.2265 -0.2616 N.3 1 noname -0.1129 38 C29 4.7327 -7.7556 -0.7212 C.3 1 noname -0.0101 39 H1 1.0542 -1.6856 1.2424 H 1 noname 0.0660 40 H2 -1.9432 0.4825 3.6177 H 1 noname 0.0660 41 H3 3.7093 0.9908 7.1876 H 1 noname 0.0435 42 H4 4.1687 2.7210 6.5880 H 1 noname 0.0435 43 H5 3.5553 3.3454 4.4014 H 1 noname 0.0435 44 H6 2.4340 2.1717 3.4375 H 1 noname 0.0435 45 H7 1.4601 1.6645 7.4226 H 1 noname 0.0283 46 H8 2.5162 2.9878 8.2580 H 1 noname 0.0283 47 H9 1.5195 4.3873 4.4917 H 1 noname 0.0283 48 H10 0.6243 2.7397 4.7114 H 1 noname 0.0283 49 H11 -4.2841 0.8061 0.1550 H 1 noname 0.1061 50 H12 2.1391 4.4515 6.6125 H 1 noname 0.0333 51 H13 -2.7123 -2.6757 -2.5523 H 1 noname 0.0329 52 H14 -1.8911 -3.8228 -1.2977 H 1 noname 0.0329 53 H15 -4.2187 -3.9771 -0.2994 H 1 noname 0.0234 54 H16 -4.8236 -3.2946 -1.8280 H 1 noname 0.0234 55 H17 -3.9619 -4.8522 -1.8280 H 1 noname 0.0234 56 H18 0.1368 3.5099 8.9070 H 1 noname 0.2108 57 H19 -1.0516 5.6569 6.7524 H 1 noname 0.0259 58 H20 0.1629 5.3833 5.4802 H 1 noname 0.0259 59 H21 -1.3520 4.4487 5.4802 H 1 noname 0.0259 60 H22 -0.9581 2.1786 7.8895 H 1 noname 0.0259 61 H23 -1.6660 2.7254 6.3506 H 1 noname 0.0259 62 H24 -0.1556 1.7837 6.3506 H 1 noname 0.0259 63 H25 2.3762 -4.2217 1.4407 H 1 noname 0.0853 64 H26 -0.3628 -6.1102 -1.4086 H 1 noname 0.0637 65 H27 1.1902 -8.0884 -1.6190 H 1 noname 0.0656 66 H28 3.2430 -9.1749 -0.0130 H 1 noname 0.1292 67 H29 5.3674 -7.5159 0.1320 H 1 noname 0.0396 68 H30 5.2118 -8.5260 -1.3253 H 1 noname 0.0396 69 H31 4.5830 -6.8608 -1.3253 H 1 noname 0.0396 @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 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 26 31 1 34 27 32 2 35 27 33 1 36 32 34 1 37 33 35 2 38 34 36 2 39 35 36 1 40 36 37 1 41 37 38 1 42 4 39 1 43 9 40 1 44 13 41 1 45 13 42 1 46 14 43 1 47 14 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 18 48 1 52 19 49 1 53 22 50 1 54 25 51 1 55 25 52 1 56 28 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 30 57 1 61 30 58 1 62 30 59 1 63 31 60 1 64 31 61 1 65 31 62 1 66 32 63 1 67 33 64 1 68 35 65 1 69 37 66 1 70 38 67 1 71 38 68 1 72 38 69 1 @SUBSTRUCTURE 1 noname 1