@MOLECULE 245538 68 72 1 SMALL USER_CHARGES @ATOM 1 F1 1.0291 -1.0130 -6.7028 F 1 noname -0.1250 2 C1 1.9572 -1.5659 -5.9778 C.2 1 noname 0.0924 3 N1 3.1405 -1.9441 -6.5512 N.2 1 noname -0.1766 4 C2 1.7411 -1.7804 -4.5728 C.2 1 noname 0.0283 5 C3 4.1693 -2.5332 -5.8532 C.2 1 noname 0.0645 6 C4 0.4874 -1.3870 -3.9462 C.2 1 noname -0.0299 7 C5 2.8427 -2.4015 -3.8616 C.2 1 noname -0.0086 8 O1 5.3009 -2.8733 -6.5061 O.3 1 noname -0.2408 9 C6 4.0663 -2.7914 -4.4601 C.2 1 noname 0.0007 10 C7 0.3056 -1.6234 -2.5470 C.2 1 noname -0.0044 11 C8 -0.6048 -0.7625 -4.6538 C.2 1 noname -0.0208 12 C9 5.1835 -4.2005 -6.9970 C.3 1 noname 0.0563 13 C10 -0.8851 -1.2458 -1.8972 C.2 1 noname 0.0156 14 C11 -1.8240 -0.3741 -4.0403 C.2 1 noname -0.0061 15 C12 6.4660 -4.5859 -7.7369 C.3 1 noname -0.0162 16 C13 -1.9454 -0.6210 -2.6449 C.2 1 noname 0.0475 17 C14 -1.1050 -1.4270 -0.5051 C.2 1 noname 0.0300 18 C15 6.3396 -6.0160 -8.2658 C.3 1 noname -0.0002 19 N2 -3.0947 -0.2288 -2.0113 N.2 1 noname -0.2393 20 N3 -0.3946 -1.9834 0.5041 N.3 1 noname -0.1045 21 C16 -2.2896 -0.9553 0.0748 C.2 1 noname 0.0322 22 N4 7.5651 -6.3843 -8.9729 N.3 1 noname -0.3092 23 C17 -3.3214 -0.3582 -0.6730 C.2 1 noname 0.0274 24 C18 -1.1175 -1.8126 1.6375 C.2 1 noname 0.1303 25 C19 0.9183 -2.5679 0.4023 C.3 1 noname 0.0261 26 N5 -2.2731 -1.1766 1.3881 N.3 1 noname -0.1056 27 C20 7.4442 -7.7508 -9.4783 C.3 1 noname -0.0136 28 C21 7.7761 -5.4676 -10.0922 C.3 1 noname -0.0136 29 O2 -0.7547 -2.1978 2.7700 O.2 1 noname -0.2510 30 C22 1.8968 -2.3592 1.5580 C.3 1 noname -0.0101 31 C23 0.9606 -4.0688 0.1166 C.3 1 noname -0.0340 32 C24 -3.2650 -0.8170 2.3235 C.3 1 noname 0.0008 33 C25 3.0259 -3.3183 1.1826 C.3 1 noname 0.0588 34 C26 2.4058 -4.4806 0.4017 C.3 1 noname -0.0252 35 O3 3.9662 -2.6435 0.3599 O.3 1 noname -0.3812 36 C27 5.0153 -3.5347 0.0111 C.3 1 noname 0.0359 37 H1 2.7430 -2.5902 -2.7927 H 1 noname 0.0632 38 H2 4.8704 -3.2565 -3.8898 H 1 noname 0.0667 39 H3 1.0918 -2.1020 -1.9630 H 1 noname 0.0636 40 H4 -0.5020 -0.5715 -5.7220 H 1 noname 0.0629 41 H5 5.1017 -4.8317 -6.1120 H 1 noname 0.0573 42 H6 4.3707 -4.1714 -7.7227 H 1 noname 0.0573 43 H7 -2.6271 0.0906 -4.6122 H 1 noname 0.0645 44 H8 6.5352 -3.9335 -8.6074 H 1 noname 0.0303 45 H9 7.2661 -4.5938 -6.9968 H 1 noname 0.0303 46 H10 6.2787 -6.6810 -7.4043 H 1 noname 0.0431 47 H11 5.5478 -6.0207 -9.0149 H 1 noname 0.0431 48 H12 -4.2567 -0.0107 -0.2341 H 1 noname 0.0857 49 H13 1.1757 -1.9444 -0.4539 H 1 noname 0.0477 50 H14 7.3829 -8.4443 -8.6396 H 1 noname 0.0394 51 H15 6.5433 -7.8351 -10.0860 H 1 noname 0.0394 52 H16 8.3164 -7.9919 -10.0860 H 1 noname 0.0394 53 H17 7.9479 -6.0404 -11.0035 H 1 noname 0.0394 54 H18 6.8943 -4.8395 -10.2186 H 1 noname 0.0394 55 H19 8.6434 -4.8395 -9.8889 H 1 noname 0.0394 56 H20 2.2792 -1.3398 1.5056 H 1 noname 0.0309 57 H21 1.4294 -2.7195 2.4744 H 1 noname 0.0309 58 H22 0.3228 -4.5645 0.8485 H 1 noname 0.0284 59 H23 0.7786 -4.2095 -0.9489 H 1 noname 0.0284 60 H24 -2.8796 -0.9567 3.3335 H 1 noname 0.0404 61 H25 -3.5377 0.2285 2.1801 H 1 noname 0.0404 62 H26 -4.1444 -1.4448 2.1801 H 1 noname 0.0404 63 H27 3.5967 -3.6511 2.0495 H 1 noname 0.0603 64 H28 2.3760 -5.3442 1.0660 H 1 noname 0.0293 65 H29 2.9231 -4.5468 -0.5554 H 1 noname 0.0293 66 H30 5.4761 -3.9261 0.9180 H 1 noname 0.0529 67 H31 4.6113 -4.3593 -0.5762 H 1 noname 0.0529 68 H32 5.7637 -3.0027 -0.5762 H 1 noname 0.0529 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 9 1 12 8 12 1 13 10 13 1 14 11 14 2 15 12 15 1 16 13 16 1 17 13 17 2 18 14 16 1 19 15 18 1 20 16 19 2 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 25 20 1 27 21 26 1 28 21 23 2 29 22 27 1 30 22 28 1 31 24 29 2 32 24 26 1 33 25 30 1 34 25 31 1 35 26 32 1 36 33 30 1 37 31 34 1 38 33 35 1 39 33 34 1 40 35 36 1 41 7 37 1 42 9 38 1 43 10 39 1 44 11 40 1 45 12 41 1 46 12 42 1 47 14 43 1 48 15 44 1 49 15 45 1 50 18 46 1 51 18 47 1 52 23 48 1 53 25 49 1 54 27 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 28 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 34 64 1 69 34 65 1 70 36 66 1 71 36 67 1 72 36 68 1 @SUBSTRUCTURE 1 noname 1