@MOLECULE 73415814 72 71 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3900 -4.6543 11.5800 O.3 1 noname -0.2148 2 O2 0.1890 -3.1460 11.2077 O.2 1 noname -0.2507 3 O3 -2.5282 4.7075 12.0205 O.2 1 noname -0.2918 4 O4 -2.6310 -0.5864 3.6962 O.2 1 noname -0.2918 5 O5 0.9485 1.3362 15.4514 O.3 1 noname -0.2148 6 O6 -7.6464 -0.1220 7.1160 O.3 1 noname -0.2148 7 O7 -0.8688 2.5802 15.2143 O.2 1 noname -0.2507 8 O8 -6.2429 0.8152 5.6848 O.2 1 noname -0.2507 9 O9 -4.8726 3.0269 7.5507 O.3 1 noname -0.3832 10 O10 0.8715 -4.2806 4.1466 O.3 1 noname -0.3832 11 N1 -1.8535 -1.2671 10.1542 N.3 1 noname -0.2914 12 N2 -3.9001 -0.6249 6.8423 N.3 1 noname -0.2841 13 N3 -1.0140 1.8554 12.3797 N.3 1 noname -0.2841 14 N4 -1.4932 -1.8925 5.2336 N.3 1 noname -0.0742 15 N5 -2.1154 3.5704 10.0567 N.3 1 noname -0.0742 16 C1 -2.9015 -0.6438 9.2545 C.3 1 noname 0.0117 17 C2 -1.7286 -0.5709 11.4745 C.3 1 noname 0.0117 18 C3 -2.9449 -1.2468 7.8292 C.3 1 noname 0.0121 19 C4 -1.2402 0.8949 11.2504 C.3 1 noname 0.0121 20 C5 -2.0007 -2.7471 10.2764 C.3 1 noname 0.0849 21 C6 -0.6786 3.2738 12.0116 C.3 1 noname 0.0729 22 C7 -3.8450 -1.3123 5.5207 C.3 1 noname 0.0729 23 C8 -5.3056 -0.6823 7.3268 C.3 1 noname 0.0853 24 C9 -0.0713 1.2944 13.3293 C.3 1 noname 0.0853 25 C10 -0.9783 -3.5125 11.0128 C.2 1 noname 0.1422 26 C11 -1.8242 3.9376 11.3343 C.2 1 noname 0.0450 27 C12 -2.5806 -1.2154 4.7696 C.2 1 noname 0.0450 28 C13 -6.3964 0.0619 6.6675 C.2 1 noname 0.1422 29 C14 -0.0626 1.7763 14.7039 C.2 1 noname 0.1422 30 C15 -0.2992 -2.2149 4.5664 C.3 1 noname 0.0262 31 C16 -3.4226 3.5260 9.5374 C.3 1 noname 0.0262 32 C17 -0.1824 -3.7082 4.8852 C.3 1 noname 0.0593 33 C18 -3.5319 3.1537 8.0473 C.3 1 noname 0.0593 34 C19 -5.3257 4.2676 7.0053 C.3 1 noname 0.0356 35 C20 0.8426 -5.6280 4.5809 C.3 1 noname 0.0356 36 H1 -2.7131 -0.5271 11.9293 H 1 noname 0.0444 37 H2 -3.8798 -0.6056 9.7485 H 1 noname 0.0444 38 H3 -2.6565 0.3840 9.0055 H 1 noname 0.0444 39 H4 -1.0595 -1.1146 12.1355 H 1 noname 0.0444 40 H5 -2.0950 1.3142 10.7676 H 1 noname 0.0444 41 H6 -0.4103 0.8753 10.5335 H 1 noname 0.0444 42 H7 -3.0642 -2.3325 7.8748 H 1 noname 0.0444 43 H8 -1.9166 -1.0360 7.4914 H 1 noname 0.0444 44 H9 -2.9877 -2.9825 10.6746 H 1 noname 0.0538 45 H10 -2.0847 -3.1795 9.2793 H 1 noname 0.0538 46 H11 -0.4164 3.8303 12.9114 H 1 noname 0.0527 47 H12 0.1535 3.2013 11.3113 H 1 noname 0.0527 48 H13 -4.6668 -0.9635 4.8952 H 1 noname 0.0527 49 H14 -3.9770 -2.3637 5.7760 H 1 noname 0.0527 50 H15 -0.1552 0.2077 13.3258 H 1 noname 0.0539 51 H16 0.9392 1.4494 12.9511 H 1 noname 0.0539 52 H17 -5.6027 -1.7229 7.4571 H 1 noname 0.0539 53 H18 -5.3101 -0.3284 8.3577 H 1 noname 0.0539 54 H19 -1.4188 3.0964 9.5694 H 1 noname 0.1311 55 H20 -1.5607 -2.2532 6.1273 H 1 noname 0.1311 56 H21 -4.0254 2.8372 10.1292 H 1 noname 0.0456 57 H22 -3.9187 4.4766 9.7331 H 1 noname 0.0456 58 H23 -0.4354 -2.0821 3.4932 H 1 noname 0.0456 59 H24 0.5862 -1.7197 4.9651 H 1 noname 0.0456 60 H25 -2.9871 2.2277 7.8633 H 1 noname 0.0579 61 H26 -3.0243 3.9497 7.5025 H 1 noname 0.0579 62 H27 -1.1173 -4.2081 4.6316 H 1 noname 0.0579 63 H28 -0.0225 -3.8685 5.9514 H 1 noname 0.0579 64 H29 1.6263 -6.1903 4.0732 H 1 noname 0.0529 65 H30 -0.1281 -6.0647 4.3461 H 1 noname 0.0529 66 H31 1.0074 -5.6663 5.6577 H 1 noname 0.0529 67 H32 -6.3438 4.1511 6.6341 H 1 noname 0.0529 68 H33 -5.3070 5.0336 7.7806 H 1 noname 0.0529 69 H34 -4.6717 4.5644 6.1854 H 1 noname 0.0529 70 H35 -0.7490 -5.1925 12.0715 H 1 noname 0.2213 71 H36 1.0542 1.6785 16.3582 H 1 noname 0.2213 72 H37 -8.3804 0.3252 6.6504 H 1 noname 0.2213 @BOND 1 1 25 1 2 1 70 1 3 2 25 2 4 3 26 2 5 4 27 2 6 5 29 1 7 5 71 1 8 6 28 1 9 6 72 1 10 7 29 2 11 8 28 2 12 9 33 1 13 9 34 1 14 10 32 1 15 10 35 1 16 11 16 1 17 11 17 1 18 11 20 1 19 12 18 1 20 12 22 1 21 12 23 1 22 13 19 1 23 13 21 1 24 13 24 1 25 14 27 1 26 14 30 1 27 14 55 1 28 15 26 1 29 15 31 1 30 15 54 1 31 16 18 1 32 16 37 1 33 16 38 1 34 17 19 1 35 17 36 1 36 17 39 1 37 18 42 1 38 18 43 1 39 19 40 1 40 19 41 1 41 20 25 1 42 20 44 1 43 20 45 1 44 21 26 1 45 21 46 1 46 21 47 1 47 22 27 1 48 22 48 1 49 22 49 1 50 23 28 1 51 23 52 1 52 23 53 1 53 24 29 1 54 24 50 1 55 24 51 1 56 30 32 1 57 30 58 1 58 30 59 1 59 31 33 1 60 31 56 1 61 31 57 1 62 32 62 1 63 32 63 1 64 33 60 1 65 33 61 1 66 34 67 1 67 34 68 1 68 34 69 1 69 35 64 1 70 35 65 1 71 35 66 1 @SUBSTRUCTURE 1 noname 1