@MOLECULE DB03453 63 65 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7739 -1.0070 2.1869 O.2 1 noname -0.2452 2 C1 -1.9810 -0.7641 1.9716 C.2 1 noname 0.1521 3 O2 -2.7951 -0.4289 2.9951 O.3 1 noname -0.2024 4 C2 -2.5380 -0.8469 0.5430 C.3 1 noname 0.1420 5 C3 -2.2714 0.2546 4.1243 C.3 1 noname 0.0454 6 N1 -3.5121 -1.7964 0.5939 N.2 1 noname -0.2217 7 C4 -3.1876 0.4430 -0.0174 C.3 1 noname 0.0045 8 C5 -3.2595 -2.8906 0.0059 C.2 1 noname 0.0216 9 C6 -2.2361 1.5516 -0.1399 C.2 1 noname -0.0570 10 O3 -2.1097 -3.0657 -0.6186 O.3 1 noname -0.2649 11 C7 -4.2252 -3.9180 0.0288 C.3 1 noname 0.0156 12 C8 -2.0956 2.4107 0.9892 C.2 1 noname -0.0502 13 C9 -1.4706 1.6752 -1.3484 C.2 1 noname -0.0502 14 C10 -3.7635 -5.0977 -0.8094 C.3 1 noname -0.0205 15 C11 -1.0989 3.4237 0.9323 C.2 1 noname -0.0377 16 C12 -0.4885 2.6937 -1.4021 C.2 1 noname -0.0377 17 C13 -3.4007 -4.7405 -2.3018 C.3 1 noname 0.0087 18 C14 -4.9002 -6.1458 -0.6466 C.3 1 noname -0.0475 19 C15 -0.3321 3.5301 -0.2526 C.2 1 noname -0.0225 20 N2 -3.8495 -5.7988 -3.2494 N.3 1 noname -0.1148 21 C16 -5.9532 -6.1412 -1.7869 C.3 1 noname -0.0396 22 C17 0.5462 4.4712 -0.3104 C.1 1 noname -0.0342 23 C18 -3.5346 -5.4517 -4.4727 C.2 1 noname -0.1415 24 C19 -5.2905 -6.1631 -3.1928 C.3 1 noname 0.0054 25 C20 1.3497 5.3530 -0.3643 C.1 1 noname -0.0343 26 N3 -3.2810 -6.3471 -5.3442 N.2 1 noname -0.2731 27 N4 -3.4803 -4.1845 -4.8006 N.3 1 noname -0.1332 28 C21 2.2210 6.3020 -0.4260 C.2 1 noname -0.0232 29 C22 2.9546 6.4831 -1.6384 C.2 1 noname -0.0396 30 C23 2.4192 7.1301 0.7211 C.2 1 noname -0.0396 31 C24 3.9265 7.5351 -1.7090 C.2 1 noname -0.0559 32 C25 3.3902 8.1834 0.6549 C.2 1 noname -0.0559 33 C26 4.1236 8.3636 -0.5598 C.2 1 noname -0.0653 34 H1 -1.7472 -1.1607 -0.1384 H 1 noname 0.0665 35 H2 -1.9293 -0.4713 4.8619 H 1 noname 0.0536 36 H3 -1.4341 0.8799 3.8144 H 1 noname 0.0536 37 H4 -3.0489 0.8799 4.5632 H 1 noname 0.0536 38 H5 -3.5013 0.2259 -1.0384 H 1 noname 0.0343 39 H6 -3.9191 0.7786 0.7178 H 1 noname 0.0343 40 H7 -1.4077 -3.1726 0.0275 H 1 noname 0.2195 41 H8 -4.2722 -4.2441 1.0679 H 1 noname 0.0356 42 H9 -5.1075 -3.4928 -0.4494 H 1 noname 0.0356 43 H10 -2.7301 2.2966 1.8681 H 1 noname 0.0625 44 H11 -1.6304 1.0149 -2.2008 H 1 noname 0.0625 45 H12 -2.8129 -5.4738 -0.4312 H 1 noname 0.0320 46 H13 -0.9278 4.0981 1.7714 H 1 noname 0.0635 47 H14 0.1236 2.8286 -2.2938 H 1 noname 0.0635 48 H15 -3.9737 -3.8533 -2.5712 H 1 noname 0.0438 49 H16 -2.3134 -4.7307 -2.3775 H 1 noname 0.0438 50 H17 -4.4132 -7.1195 -0.7005 H 1 noname 0.0270 51 H18 -5.4414 -5.8562 0.2541 H 1 noname 0.0270 52 H19 -6.5050 -7.0767 -1.6951 H 1 noname 0.0280 53 H20 -6.4784 -5.1890 -1.7121 H 1 noname 0.0280 54 H21 -5.7888 -5.3882 -3.7754 H 1 noname 0.0435 55 H22 -5.3210 -7.2003 -3.5266 H 1 noname 0.0435 56 H23 -3.0366 -7.2098 -4.8793 H 1 noname 0.1898 57 H24 -2.5855 -3.7335 -4.9270 H 1 noname 0.1267 58 H25 -4.3332 -3.6586 -4.9270 H 1 noname 0.1267 59 H26 2.7760 5.8310 -2.4933 H 1 noname 0.0635 60 H27 1.8407 6.9616 1.6294 H 1 noname 0.0635 61 H28 4.5040 7.7018 -2.6182 H 1 noname 0.0623 62 H29 3.5672 8.8343 1.5110 H 1 noname 0.0623 63 H30 4.8620 9.1637 -0.6117 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 6 8 2 8 7 9 1 9 8 10 1 10 8 11 1 11 9 12 2 12 9 13 1 13 14 11 1 14 12 15 1 15 13 16 2 16 14 17 1 17 14 18 1 18 15 19 2 19 16 19 1 20 17 20 1 21 18 21 1 22 19 22 1 23 20 23 1 24 20 24 1 25 21 24 1 26 22 25 3 27 23 26 2 28 23 27 1 29 25 28 1 30 28 29 2 31 28 30 1 32 29 31 1 33 30 32 2 34 31 33 2 35 32 33 1 36 4 34 1 37 5 35 1 38 5 36 1 39 5 37 1 40 7 38 1 41 7 39 1 42 10 40 1 43 11 41 1 44 11 42 1 45 12 43 1 46 13 44 1 47 14 45 1 48 15 46 1 49 16 47 1 50 17 48 1 51 17 49 1 52 18 50 1 53 18 51 1 54 21 52 1 55 21 53 1 56 24 54 1 57 24 55 1 58 26 56 1 59 27 57 1 60 27 58 1 61 29 59 1 62 30 60 1 63 31 61 1 64 32 62 1 65 33 63 1 @SUBSTRUCTURE 1 noname 1