@MOLECULE 72710654 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2069 -3.5188 1.0049 O.3 1 noname -0.2769 2 O2 0.1587 -3.3401 -1.0797 O.3 1 noname -0.2769 3 N1 0.8943 -0.1883 1.3941 N.2 1 noname -0.2401 4 C1 1.0352 -5.3013 -2.1710 C.3 1 noname -0.0314 5 C2 -2.5482 -3.7458 2.9936 C.3 1 noname -0.0314 6 C3 0.6974 -4.6314 -0.8376 C.3 1 noname 0.0323 7 C4 -1.5204 -2.8971 2.2425 C.3 1 noname 0.0323 8 C5 -0.7747 -1.2424 -0.0140 C.2 1 noname 0.0043 9 C6 1.6156 -6.6927 -1.9101 C.3 1 noname -0.0540 10 C7 -2.8860 -3.0759 4.3271 C.3 1 noname -0.0540 11 C8 -0.1448 -0.0704 0.4992 C.2 1 noname 0.0420 12 C9 -0.6641 1.2543 0.1975 C.2 1 noname 0.0118 13 C10 -1.9628 -1.0700 -0.7775 C.2 1 noname -0.0281 14 C11 1.9534 -7.3626 -3.2435 C.3 1 noname -0.0653 15 C12 -3.9138 -3.9246 5.0782 C.3 1 noname -0.0653 16 C13 -1.8377 1.4153 -0.5983 C.2 1 noname -0.0263 17 C14 -2.4914 0.2374 -1.0577 C.2 1 noname -0.0510 18 C15 -0.0501 2.3814 0.8085 C.2 1 noname -0.0174 19 C16 0.9932 2.1964 1.7566 C.2 1 noname -0.0239 20 C17 1.4449 0.8930 2.0385 C.2 1 noname 0.0061 21 B1 -0.1791 -2.6702 0.2537 B 1 noname 0.1362 22 H1 0.1301 -5.3919 -2.7716 H 1 noname 0.0289 23 H2 1.7674 -4.6967 -2.7061 H 1 noname 0.0289 24 H3 -3.4533 -3.8364 2.3930 H 1 noname 0.0289 25 H4 -2.1347 -4.7370 3.1795 H 1 noname 0.0289 26 H5 -0.0349 -5.2360 -0.3024 H 1 noname 0.0549 27 H6 1.6024 -4.5408 -0.2369 H 1 noname 0.0549 28 H7 -1.9339 -1.9058 2.0566 H 1 noname 0.0549 29 H8 -0.6154 -2.8065 2.8431 H 1 noname 0.0549 30 H9 -3.2995 -2.0846 4.1412 H 1 noname 0.0264 31 H10 -1.9810 -2.9853 4.9277 H 1 noname 0.0264 32 H11 0.8834 -7.2973 -1.3749 H 1 noname 0.0264 33 H12 2.5206 -6.6021 -1.3094 H 1 noname 0.0264 34 H13 -2.4503 -1.8920 -1.1340 H 1 noname 0.0619 35 H14 -4.1545 -3.4473 6.0282 H 1 noname 0.0230 36 H15 -4.8189 -4.0152 4.4776 H 1 noname 0.0230 37 H16 -3.5003 -4.9158 5.2641 H 1 noname 0.0230 38 H17 2.3669 -8.3539 -3.0577 H 1 noname 0.0230 39 H18 1.0484 -7.4532 -3.8442 H 1 noname 0.0230 40 H19 2.6856 -6.7580 -3.7787 H 1 noname 0.0230 41 H20 -2.1955 2.3420 -0.8298 H 1 noname 0.0629 42 H21 -3.3529 0.3226 -1.5970 H 1 noname 0.0622 43 H22 -0.3580 3.3233 0.5666 H 1 noname 0.0630 44 H23 1.4100 2.9994 2.2276 H 1 noname 0.0638 45 H24 2.1854 0.7506 2.7253 H 1 noname 0.0839 @BOND 1 1 7 1 2 1 21 1 3 2 6 1 4 2 21 1 5 3 11 1 6 3 20 2 7 4 6 1 8 4 9 1 9 4 22 1 10 4 23 1 11 5 7 1 12 5 10 1 13 5 24 1 14 5 25 1 15 6 26 1 16 6 27 1 17 7 28 1 18 7 29 1 19 8 11 2 20 8 13 1 21 8 21 1 22 9 14 1 23 9 32 1 24 9 33 1 25 10 15 1 26 10 30 1 27 10 31 1 28 11 12 1 29 12 16 2 30 12 18 1 31 13 17 2 32 13 34 1 33 14 38 1 34 14 39 1 35 14 40 1 36 15 35 1 37 15 36 1 38 15 37 1 39 16 17 1 40 16 41 1 41 17 42 1 42 18 19 2 43 18 43 1 44 19 20 1 45 19 44 1 46 20 45 1 @SUBSTRUCTURE 1 noname 1