@MOLECULE 116078 70 73 1 SMALL USER_CHARGES @ATOM 1 F1 5.2474 -1.4065 1.2210 F 1 noname -0.1435 2 C1 4.5815 -1.5558 0.0319 C.3 1 noname 0.5273 3 F2 5.3964 -1.1681 -1.0001 F 1 noname -0.1435 4 F3 3.4524 -0.7781 0.0397 F 1 noname -0.1435 5 O1 4.2170 -2.9176 -0.1387 O.3 1 noname -0.2022 6 C2 3.5613 -3.0647 -1.3096 C.2 1 noname 0.0524 7 C3 2.1460 -2.9321 -1.3790 C.2 1 noname 0.0347 8 C4 4.2617 -3.3559 -2.5077 C.2 1 noname 0.0201 9 C5 1.4811 -2.5937 -0.1071 C.2 1 noname 0.0285 10 C6 1.3916 -3.1162 -2.5839 C.2 1 noname 0.0007 11 C7 3.5646 -3.5224 -3.7486 C.2 1 noname -0.0030 12 O2 1.2630 -3.4970 0.7289 O.2 1 noname -0.2920 13 N1 1.0615 -1.1891 0.2036 N.3 1 noname -0.0655 14 C8 2.1146 -3.4045 -3.7801 C.2 1 noname -0.0231 15 C9 4.3233 -3.7745 -4.9580 C.2 1 noname 0.0476 16 C10 -0.2605 -1.1827 0.8994 C.3 1 noname 0.0065 17 C11 1.1846 -0.0986 -0.8244 C.3 1 noname 0.0065 18 N2 3.7395 -3.3005 -6.1075 N.2 1 noname -0.2224 19 C12 5.5994 -4.4448 -5.0575 C.2 1 noname 0.0405 20 C13 -1.4459 -1.4095 -0.0914 C.3 1 noname -0.0343 21 C14 0.0565 -0.1176 -1.9036 C.3 1 noname -0.0343 22 C15 4.2757 -3.4376 -7.3554 C.2 1 noname 0.0454 23 C16 6.3437 -4.9690 -4.0943 C.1 1 noname -0.0101 24 C17 6.1289 -4.5774 -6.3527 C.2 1 noname 0.0369 25 C18 -1.3539 -0.4451 -1.3144 C.3 1 noname -0.0105 26 N3 5.4725 -4.0871 -7.4397 N.2 1 noname -0.2311 27 C19 7.0501 -5.4560 -3.2456 C.1 1 noname -0.0269 28 C20 7.4091 -5.2550 -6.5360 C.3 1 noname 0.0467 29 C21 -2.2687 -0.9499 -2.4320 C.3 1 noname 0.0622 30 C22 7.8166 -5.9897 -2.2977 C.2 1 noname -0.0258 31 C23 7.2168 -6.4718 -7.4434 C.3 1 noname -0.0597 32 O3 -3.6085 -0.9937 -1.9635 O.3 1 noname -0.3900 33 C24 -1.8303 -2.3534 -2.8551 C.3 1 noname -0.0361 34 C25 -2.1785 -0.0042 -3.6313 C.3 1 noname -0.0361 35 C26 7.5022 -5.7753 -0.9194 C.2 1 noname 0.0129 36 C27 8.9637 -6.7877 -2.6252 C.2 1 noname -0.0243 37 N4 8.3294 -6.3542 0.0237 N.2 1 noname -0.2633 38 C28 9.8037 -7.3757 -1.6343 C.2 1 noname -0.0315 39 C29 9.4351 -7.1231 -0.2836 C.2 1 noname 0.0173 40 N5 10.1734 -7.6402 0.7080 N.3 1 noname -0.1209 41 H1 5.3469 -3.4528 -2.4745 H 1 noname 0.0657 42 H2 0.3043 -3.0396 -2.5902 H 1 noname 0.0631 43 H3 1.5632 -3.5337 -4.7115 H 1 noname 0.0629 44 H4 -0.2379 -2.0404 1.5718 H 1 noname 0.0435 45 H5 -0.3702 -0.1763 1.3034 H 1 noname 0.0435 46 H6 1.0661 0.8312 -0.2679 H 1 noname 0.0435 47 H7 2.1182 -0.3054 -1.3476 H 1 noname 0.0435 48 H8 -1.3284 -2.4187 -0.4862 H 1 noname 0.0283 49 H9 -2.3537 -1.1372 0.4471 H 1 noname 0.0283 50 H10 -0.0075 0.9004 -2.2880 H 1 noname 0.0283 51 H11 0.2994 -0.9400 -2.5764 H 1 noname 0.0283 52 H12 3.7731 -3.0478 -8.2406 H 1 noname 0.1061 53 H13 -1.6911 0.5094 -0.9101 H 1 noname 0.0333 54 H14 8.0494 -4.5484 -7.0640 H 1 noname 0.0329 55 H15 7.6980 -5.6214 -5.5509 H 1 noname 0.0329 56 H16 7.0760 -7.3628 -6.8316 H 1 noname 0.0234 57 H17 6.3397 -6.3208 -8.0726 H 1 noname 0.0234 58 H18 8.0978 -6.5986 -8.0726 H 1 noname 0.0234 59 H19 -3.6119 -0.9938 -1.0035 H 1 noname 0.2108 60 H20 -1.6415 -2.9579 -1.9680 H 1 noname 0.0259 61 H21 -2.6181 -2.8164 -3.4494 H 1 noname 0.0259 62 H22 -0.9191 -2.2857 -3.4494 H 1 noname 0.0259 63 H23 -2.1093 -0.5874 -4.5496 H 1 noname 0.0259 64 H24 -3.0683 0.6243 -3.6662 H 1 noname 0.0259 65 H25 -1.2934 0.6243 -3.5326 H 1 noname 0.0259 66 H26 6.6480 -5.1816 -0.5939 H 1 noname 0.0853 67 H27 9.2081 -6.9549 -3.6742 H 1 noname 0.0637 68 H28 10.6730 -7.9802 -1.8932 H 1 noname 0.0656 69 H29 11.1532 -7.8351 0.5592 H 1 noname 0.1257 70 H30 9.7501 -7.8351 1.6040 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 2 11 9 12 2 12 9 13 1 13 10 14 2 14 11 15 1 15 11 14 1 16 13 16 1 17 13 17 1 18 15 18 2 19 15 19 1 20 16 20 1 21 17 21 1 22 18 22 1 23 19 23 1 24 19 24 2 25 20 25 1 26 21 25 1 27 22 26 2 28 23 27 3 29 24 28 1 30 24 26 1 31 25 29 1 32 27 30 1 33 28 31 1 34 29 32 1 35 29 33 1 36 29 34 1 37 30 35 2 38 30 36 1 39 35 37 1 40 36 38 2 41 37 39 2 42 38 39 1 43 39 40 1 44 8 41 1 45 10 42 1 46 14 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 20 48 1 52 20 49 1 53 21 50 1 54 21 51 1 55 22 52 1 56 25 53 1 57 28 54 1 58 28 55 1 59 31 56 1 60 31 57 1 61 31 58 1 62 32 59 1 63 33 60 1 64 33 61 1 65 33 62 1 66 34 63 1 67 34 64 1 68 34 65 1 69 35 66 1 70 36 67 1 71 38 68 1 72 40 69 1 73 40 70 1 @SUBSTRUCTURE 1 noname 1