@MOLECULE 172220 63 67 1 SMALL USER_CHARGES @ATOM 1 F1 5.8882 -1.5547 2.1832 F 1 noname -0.1570 2 C1 4.6127 -1.3829 2.3734 C.2 1 noname 0.0637 3 C2 4.1122 -0.6837 3.5188 C.2 1 noname 0.0393 4 C3 3.6473 -1.8809 1.4528 C.2 1 noname 0.0195 5 C4 4.9851 0.0100 4.4848 C.2 1 noname 0.0311 6 C5 2.7279 -0.5479 3.8193 C.2 1 noname -0.0003 7 C6 2.2111 -1.6965 1.6660 C.2 1 noname -0.0104 8 O1 4.6783 0.0654 5.6953 O.2 1 noname -0.2914 9 N1 6.2175 0.6321 3.9981 N.3 1 noname -0.0634 10 C7 1.7920 -1.0561 2.8825 C.2 1 noname -0.0350 11 C8 1.1958 -2.1131 0.6778 C.2 1 noname -0.0052 12 C9 7.1357 1.0199 5.0794 C.3 1 noname 0.0190 13 C10 6.3225 1.4536 2.7543 C.3 1 noname 0.0190 14 C11 -0.2016 -2.4272 0.9522 C.2 1 noname 0.0144 15 C12 1.6570 -2.2025 -0.6770 C.2 1 noname -0.0206 16 C13 8.4567 0.4187 4.5584 C.3 1 noname 0.0119 17 C14 7.6406 0.9373 2.1073 C.3 1 noname 0.0119 18 C15 -0.8511 -2.3606 2.1020 C.1 1 noname -0.0194 19 C16 -1.0362 -2.8762 -0.0988 C.2 1 noname 0.0216 20 C17 0.7885 -2.6474 -1.7005 C.2 1 noname -0.0093 21 N2 8.7642 0.7214 3.1038 N.3 1 noname -0.2977 22 C18 -1.4880 -2.3074 3.1260 C.1 1 noname -0.0287 23 N3 -0.4996 -2.9678 -1.3521 N.2 1 noname -0.2584 24 C19 -2.4305 -3.2313 0.1490 C.3 1 noname 0.0440 25 C20 9.6536 -0.3523 2.5809 C.3 1 noname 0.0098 26 C21 -2.1740 -2.2450 4.2689 C.2 1 noname -0.0258 27 C22 -2.6588 -4.6960 -0.2301 C.3 1 noname -0.0597 28 C23 11.0396 -0.4739 3.2620 C.3 1 noname -0.0360 29 C24 10.9142 0.2244 1.9128 C.3 1 noname -0.0360 30 C25 -1.5830 -1.6374 5.4201 C.2 1 noname 0.0129 31 C26 -3.4992 -2.7796 4.3813 C.2 1 noname -0.0244 32 N4 -2.3357 -1.6030 6.5812 N.2 1 noname -0.2633 33 C27 -4.2577 -2.7335 5.5883 C.2 1 noname -0.0315 34 C28 -3.6101 -2.1149 6.6949 C.2 1 noname 0.0172 35 N5 -4.2513 -2.0287 7.8683 N.3 1 noname -0.1209 36 H1 4.0126 -2.4106 0.5730 H 1 noname 0.0660 37 H2 2.3943 -0.0687 4.7397 H 1 noname 0.0631 38 H3 0.7294 -0.9525 3.1019 H 1 noname 0.0629 39 H4 7.2114 2.1073 5.0822 H 1 noname 0.0449 40 H5 6.8320 0.4924 5.9836 H 1 noname 0.0449 41 H6 5.4862 1.1826 2.1098 H 1 noname 0.0449 42 H7 6.4636 2.4913 3.0567 H 1 noname 0.0449 43 H8 2.6808 -1.9288 -0.9320 H 1 noname 0.0645 44 H9 9.2507 0.9026 5.1271 H 1 noname 0.0444 45 H10 8.3329 -0.6632 4.6072 H 1 noname 0.0444 46 H11 7.4181 -0.0505 1.7037 H 1 noname 0.0444 47 H12 7.9891 1.7305 1.4458 H 1 noname 0.0444 48 H13 1.1061 -2.7416 -2.7389 H 1 noname 0.0839 49 H14 -2.5754 -3.1435 1.2257 H 1 noname 0.0329 50 H15 -3.0214 -2.6190 -0.5322 H 1 noname 0.0329 51 H16 8.8523 -1.0495 2.3364 H 1 noname 0.0467 52 H17 -2.7523 -5.2953 0.6756 H 1 noname 0.0234 53 H18 -3.5728 -4.7809 -0.8179 H 1 noname 0.0234 54 H19 -1.8141 -5.0551 -0.8179 H 1 noname 0.0234 55 H20 11.2055 0.1811 4.1173 H 1 noname 0.0283 56 H21 11.4928 -1.4650 3.2385 H 1 noname 0.0283 57 H22 11.2919 -0.3356 1.0574 H 1 noname 0.0283 58 H23 11.0046 1.3104 1.9362 H 1 noname 0.0283 59 H24 -0.5805 -1.2097 5.4126 H 1 noname 0.0853 60 H25 -3.9524 -3.2440 3.5055 H 1 noname 0.0637 61 H26 -5.2651 -3.1437 5.6603 H 1 noname 0.0656 62 H27 -3.7254 -1.9963 8.7300 H 1 noname 0.1257 63 H28 -5.2605 -1.9963 7.8912 H 1 noname 0.1257 @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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 3 24 19 23 2 25 19 24 1 26 20 23 1 27 21 25 1 28 22 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 2 33 26 31 1 34 28 29 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 34 35 1 40 4 36 1 41 6 37 1 42 10 38 1 43 12 39 1 44 12 40 1 45 13 41 1 46 13 42 1 47 15 43 1 48 16 44 1 49 16 45 1 50 17 46 1 51 17 47 1 52 20 48 1 53 24 49 1 54 24 50 1 55 25 51 1 56 27 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 31 60 1 65 33 61 1 66 35 62 1 67 35 63 1 @SUBSTRUCTURE 1 noname 1