@MOLECULE 48 51 1 SMALL USER_CHARGES @ATOM 1 C1 1.4769 0.0068 -0.2100 C.3 1 noname 0.0456 2 O1 0.0478 0.0995 -0.0752 O.3 1 noname -0.2088 3 C2 -0.3541 0.6742 1.0972 C.2 1 noname 0.1252 4 N1 -0.4846 -0.0701 2.2262 N.2 1 noname -0.1983 5 C3 -0.9174 0.4786 3.3894 C.2 1 noname 0.0276 6 C4 -1.2532 1.8431 3.4428 C.2 1 noname 0.0034 7 C5 -1.1114 2.6090 2.2679 C.2 1 noname 0.0494 8 N2 -0.6668 1.9961 1.1365 N.2 1 noname -0.1809 9 C6 -1.3535 4.0029 2.2365 C.2 1 noname -0.0366 10 C7 -0.3852 4.9517 1.8862 C.2 1 noname 0.0520 11 N3 -0.9484 6.1674 1.9297 N.2 1 noname -0.2192 12 C8 -2.2160 5.9875 2.3207 C.2 1 noname -0.0213 13 N4 -2.5007 4.6792 2.5005 N.3 1 noname 0.0060 14 C9 -3.7975 4.1432 2.8635 C.3 1 noname -0.0319 15 C10 -4.9743 4.7583 2.0389 C.3 1 noname -0.0316 16 C11 -6.3360 4.1139 2.4047 C.3 1 noname -0.0252 17 C12 -6.6168 4.1346 3.9338 C.3 1 noname 0.0543 18 C13 -5.4199 3.5950 4.7663 C.3 1 noname -0.0252 19 C14 -4.0856 4.2929 4.3878 C.3 1 noname -0.0316 20 O2 -7.7705 3.3419 4.2093 O.3 1 noname -0.3930 21 C15 0.9754 4.7279 1.5644 C.2 1 noname -0.0307 22 C16 1.5228 5.2425 0.3666 C.2 1 noname -0.0123 23 C17 2.8796 5.0331 0.0525 C.2 1 noname 0.0011 24 C18 3.7065 4.3134 0.9366 C.2 1 noname 0.0353 25 C19 3.1720 3.7943 2.1308 C.2 1 noname 0.0011 26 C20 1.8142 3.9969 2.4402 C.2 1 noname -0.0123 27 F1 4.9659 4.1261 0.6481 F 1 noname -0.1643 28 H1 1.9340 -0.0228 0.7790 H 1 noname 0.0536 29 H2 1.7322 -0.9016 -0.7557 H 1 noname 0.0536 30 H3 1.8474 0.8747 -0.7557 H 1 noname 0.0536 31 H4 -0.9939 -0.1655 4.2654 H 1 noname 0.0841 32 H5 -1.6128 2.2940 4.3677 H 1 noname 0.0662 33 H6 -2.9250 6.8013 2.4730 H 1 noname 0.1015 34 H7 -3.6621 3.0961 2.5926 H 1 noname 0.0509 35 H8 -5.0451 5.8044 2.3367 H 1 noname 0.0286 36 H9 -4.7878 4.4998 0.9965 H 1 noname 0.0286 37 H10 -7.0995 4.7434 1.9477 H 1 noname 0.0293 38 H11 -6.2568 3.0633 2.1252 H 1 noname 0.0293 39 H12 -6.8596 5.1492 4.2496 H 1 noname 0.0600 40 H13 -5.6219 3.8665 5.8024 H 1 noname 0.0293 41 H14 -5.3041 2.5470 4.4902 H 1 noname 0.0293 42 H15 -4.2304 5.3571 4.5738 H 1 noname 0.0286 43 H16 -3.2957 3.7512 4.9082 H 1 noname 0.0286 44 H17 -7.8853 3.2631 5.1592 H 1 noname 0.2104 45 H18 0.8926 5.8061 -0.3214 H 1 noname 0.0630 46 H19 3.2904 5.4288 -0.8763 H 1 noname 0.0653 47 H20 3.8095 3.2354 2.8159 H 1 noname 0.0653 48 H21 1.4095 3.5847 3.3645 H 1 noname 0.0630 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 6 7 1 7 7 8 2 8 3 8 1 9 7 9 1 10 9 10 2 11 10 11 1 12 11 12 2 13 12 13 1 14 9 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 14 19 1 22 17 20 1 23 10 21 1 24 21 22 2 25 22 23 1 26 23 24 2 27 24 25 1 28 25 26 2 29 21 26 1 30 24 27 1 31 1 28 1 32 1 29 1 33 1 30 1 34 5 31 1 35 6 32 1 36 12 33 1 37 14 34 1 38 15 35 1 39 15 36 1 40 16 37 1 41 16 38 1 42 17 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 20 44 1 48 22 45 1 49 23 46 1 50 25 47 1 51 26 48 1 @SUBSTRUCTURE 1 noname 1