@MOLECULE 172259 65 68 1 SMALL USER_CHARGES @ATOM 1 F1 5.6806 -1.0999 2.2950 F 1 noname -0.1570 2 C1 4.3940 -1.0442 2.4797 C.2 1 noname 0.0637 3 C2 3.8284 -0.4137 3.6347 C.2 1 noname 0.0393 4 C3 3.4810 -1.6071 1.5434 C.2 1 noname 0.0195 5 C4 4.6332 0.3353 4.6201 C.2 1 noname 0.0311 6 C5 2.4358 -0.4058 3.9282 C.2 1 noname -0.0003 7 C6 2.0329 -1.5534 1.7502 C.2 1 noname -0.0104 8 O1 4.3150 0.3407 5.8289 O.2 1 noname -0.2914 9 N1 5.8134 1.0732 4.1550 N.3 1 noname -0.0634 10 C7 1.5530 -0.9760 2.9757 C.2 1 noname -0.0350 11 C8 1.0627 -2.0385 0.7479 C.2 1 noname -0.0052 12 C9 6.7343 1.4965 5.2303 C.3 1 noname 0.0189 13 C10 5.8561 1.9201 2.9277 C.3 1 noname 0.0189 14 C11 -0.3028 -2.4790 1.0070 C.2 1 noname 0.0144 15 C12 1.5376 -2.0608 -0.6058 C.2 1 noname -0.0206 16 C13 8.1106 1.0319 4.6949 C.3 1 noname 0.0116 17 C14 7.2182 1.5337 2.2786 C.3 1 noname 0.0116 18 C15 -0.9609 -2.4917 2.1526 C.1 1 noname -0.0194 19 C16 -1.0890 -2.9789 -0.0579 C.2 1 noname 0.0216 20 C17 0.7166 -2.5602 -1.6430 C.2 1 noname -0.0093 21 N2 8.3559 1.4290 3.2601 N.3 1 noname -0.3007 22 C18 -1.6054 -2.5145 3.1729 C.1 1 noname -0.0287 23 N3 -0.5402 -2.9991 -1.3096 N.2 1 noname -0.2584 24 C19 -2.4480 -3.4597 0.1737 C.3 1 noname 0.0440 25 C20 9.4109 0.5891 2.6955 C.3 1 noname -0.0019 26 C21 -2.2997 -2.5346 4.3124 C.2 1 noname -0.0258 27 C22 -2.5449 -4.9311 -0.2343 C.3 1 noname -0.0597 28 C23 10.6972 0.7743 3.5029 C.3 1 noname -0.0433 29 C24 -1.7586 -1.9223 5.4860 C.2 1 noname 0.0129 30 C25 -3.5858 -3.1636 4.3992 C.2 1 noname -0.0244 31 C26 11.8014 -0.1047 2.9121 C.3 1 noname -0.0642 32 N4 -2.5178 -1.9754 6.6420 N.2 1 noname -0.2633 33 C27 -4.3518 -3.2066 5.6020 C.2 1 noname -0.0315 34 C28 -3.7548 -2.5782 6.7313 C.2 1 noname 0.0172 35 N5 -4.4066 -2.5725 7.9021 N.3 1 noname -0.1209 36 H1 3.8961 -2.0856 0.6564 H 1 noname 0.0660 37 H2 2.0566 0.0243 4.8552 H 1 noname 0.0631 38 H3 0.4843 -0.9703 3.1898 H 1 noname 0.0629 39 H4 6.7187 2.5858 5.2666 H 1 noname 0.0449 40 H5 6.4880 0.9180 6.1207 H 1 noname 0.0449 41 H6 5.0498 1.5887 2.2734 H 1 noname 0.0449 42 H7 5.9041 2.9603 3.2496 H 1 noname 0.0449 43 H8 2.5346 -1.6936 -0.8493 H 1 noname 0.0645 44 H9 8.8636 1.5635 5.2767 H 1 noname 0.0444 45 H10 8.0904 -0.0579 4.6958 H 1 noname 0.0444 46 H11 7.0946 0.5278 1.8773 H 1 noname 0.0444 47 H12 7.4884 2.3556 1.6157 H 1 noname 0.0444 48 H13 1.0466 -2.6061 -2.6808 H 1 noname 0.0839 49 H14 -2.6056 -3.4057 1.2509 H 1 noname 0.0329 50 H15 -3.0869 -2.8885 -0.4999 H 1 noname 0.0329 51 H16 9.0812 -0.4406 2.8340 H 1 noname 0.0430 52 H17 9.5947 0.9722 1.6917 H 1 noname 0.0430 53 H18 -2.5859 -5.5540 0.6593 H 1 noname 0.0234 54 H19 -3.4470 -5.0853 -0.8264 H 1 noname 0.0234 55 H20 -1.6709 -5.2023 -0.8264 H 1 noname 0.0234 56 H21 11.0102 1.8091 3.3632 H 1 noname 0.0277 57 H22 10.4967 0.3963 4.5054 H 1 noname 0.0277 58 H23 -0.7883 -1.4258 5.4991 H 1 noname 0.0853 59 H24 -4.0017 -3.6319 3.5071 H 1 noname 0.0637 60 H25 12.3740 -0.5606 3.7197 H 1 noname 0.0231 61 H26 11.3540 -0.8861 2.2978 H 1 noname 0.0231 62 H27 12.4626 0.5064 2.2978 H 1 noname 0.0231 63 H28 -5.3284 -3.6877 5.6548 H 1 noname 0.0656 64 H29 -3.8880 -2.5703 8.7688 H 1 noname 0.1257 65 H30 -5.4164 -2.5703 7.9178 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 26 29 2 32 26 30 1 33 28 31 1 34 29 32 1 35 30 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 4 36 1 40 6 37 1 41 10 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 20 48 1 52 24 49 1 53 24 50 1 54 25 51 1 55 25 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 30 59 1 63 31 60 1 64 31 61 1 65 31 62 1 66 33 63 1 67 35 64 1 68 35 65 1 @SUBSTRUCTURE 1 noname 1