@MOLECULE DB01051 80 83 1 SMALL USER_CHARGES @ATOM 1 O1 2.8396 1.6610 1.4719 O.2 1 noname -0.2448 2 C1 1.9225 1.3109 0.6981 C.2 1 noname 0.1308 3 O2 1.7826 0.0012 0.3219 O.3 1 noname -0.1401 4 C2 1.0043 2.2551 0.1898 C.2 1 noname 0.0586 5 C3 0.7975 -0.3936 -0.5469 C.2 1 noname 0.0316 6 N1 1.1229 3.5362 0.5190 N.3 1 noname 0.0525 7 C4 -0.0463 1.8821 -0.6789 C.2 1 noname 0.0155 8 C5 -0.1569 0.5460 -1.0817 C.2 1 noname 0.0012 9 C6 0.7592 -1.7489 -0.9556 C.2 1 noname 0.0232 10 C7 1.6446 3.8776 1.7051 C.2 1 noname 0.0364 11 O3 -0.9323 2.8028 -1.1147 O.3 1 noname -0.2768 12 C8 -1.1156 0.1984 -2.0740 C.2 1 noname -0.0231 13 C9 -0.2542 -2.1118 -1.8788 C.2 1 noname 0.0113 14 C10 1.7182 -2.7268 -0.4501 C.3 1 noname 0.0238 15 O4 2.0196 2.9903 2.5017 O.2 1 noname -0.2920 16 C11 1.7687 5.2185 2.0497 C.2 1 noname -0.0223 17 C12 -1.1169 -1.1522 -2.4930 C.2 1 noname -0.0237 18 O5 -0.4745 -3.4539 -2.1032 O.3 1 noname -0.2500 19 C13 2.3099 5.5726 3.2801 C.2 1 noname -0.0006 20 C14 1.3517 6.2052 1.1639 C.2 1 noname -0.0058 21 C15 -1.3948 -4.0808 -1.1309 C.3 1 noname 0.1925 22 C16 2.4340 6.9135 3.6246 C.2 1 noname -0.0090 23 C17 1.4758 7.5461 1.5085 C.2 1 noname -0.0154 24 O6 -1.3877 -5.5400 -1.3369 O.3 1 noname -0.3406 25 C18 -2.8297 -3.4454 -1.1255 C.3 1 noname 0.1348 26 C19 2.0170 7.9002 2.7389 C.2 1 noname 0.0210 27 C20 3.0024 7.2855 4.9170 C.3 1 noname -0.0069 28 C21 -2.6085 -6.3474 -1.2001 C.3 1 noname 0.0947 29 O7 -3.4162 -3.6119 0.1570 O.3 1 noname -0.3848 30 C22 -3.6992 -4.1565 -2.1855 C.3 1 noname 0.1283 31 O8 2.1376 9.2025 3.0735 O.3 1 noname -0.2822 32 C23 4.4189 7.4342 4.7897 C.2 1 noname -0.0809 33 C24 -3.8669 -5.6655 -1.8323 C.3 1 noname 0.1152 34 C25 -2.8708 -6.6286 0.2808 C.3 1 noname -0.0333 35 C26 -2.3639 -7.7047 -1.8624 C.3 1 noname -0.0333 36 O9 -4.9765 -3.5387 -2.2418 O.3 1 noname -0.1959 37 C27 5.1499 7.7722 5.8481 C.2 1 noname -0.0805 38 O10 -4.2607 -6.3824 -2.9931 O.3 1 noname -0.3755 39 C28 -5.4065 -2.9813 -3.3938 C.2 1 noname 0.0449 40 C29 6.5665 7.9209 5.7208 C.3 1 noname -0.0442 41 C30 4.5193 7.9871 7.1134 C.3 1 noname -0.0442 42 C31 -5.4028 -5.7636 -3.5668 C.3 1 noname 0.0362 43 O11 -6.5309 -2.4375 -3.4434 O.2 1 noname -0.2544 44 N2 -4.6280 -3.0111 -4.4840 N.3 1 noname -0.0480 45 H1 0.8177 4.2476 -0.1298 H 1 noname 0.1377 46 H2 -1.3448 3.2316 -0.3614 H 1 noname 0.2183 47 H3 -1.8111 0.9271 -2.4905 H 1 noname 0.0631 48 H4 1.7077 -2.7162 0.6398 H 1 noname 0.0281 49 H5 1.4460 -3.7204 -0.8064 H 1 noname 0.0281 50 H6 2.7168 -2.4741 -0.8064 H 1 noname 0.0281 51 H7 -1.7883 -1.4561 -3.2960 H 1 noname 0.0650 52 H8 2.6369 4.7989 3.9747 H 1 noname 0.0634 53 H9 0.9273 5.9274 0.1991 H 1 noname 0.0631 54 H10 -0.9670 -3.9146 -0.1422 H 1 noname 0.0956 55 H11 1.1488 8.3198 0.8139 H 1 noname 0.0650 56 H12 -2.8146 -2.3666 -1.2802 H 1 noname 0.0683 57 H13 2.6106 8.2711 5.1684 H 1 noname 0.0360 58 H14 2.8402 6.4459 5.5928 H 1 noname 0.0360 59 H15 -3.5043 -4.5483 0.3494 H 1 noname 0.2108 60 H16 -3.2766 -4.0242 -3.1815 H 1 noname 0.0668 61 H17 2.1455 9.2878 4.0297 H 1 noname 0.2182 62 H18 4.9594 7.2848 3.8549 H 1 noname 0.0578 63 H19 -4.6931 -5.7538 -1.1267 H 1 noname 0.0662 64 H20 -2.9001 -7.7055 0.4465 H 1 noname 0.0260 65 H21 -2.0732 -6.1903 0.8807 H 1 noname 0.0260 66 H22 -3.8259 -6.1903 0.5703 H 1 noname 0.0260 67 H23 -2.2269 -8.4649 -1.0933 H 1 noname 0.0260 68 H24 -3.2211 -7.9660 -2.4829 H 1 noname 0.0260 69 H25 -1.4694 -7.6503 -2.4829 H 1 noname 0.0260 70 H26 7.0174 7.9682 6.7120 H 1 noname 0.0276 71 H27 6.9738 7.0687 5.1767 H 1 noname 0.0276 72 H28 6.7880 8.8390 5.1767 H 1 noname 0.0276 73 H29 4.2902 7.0257 7.5731 H 1 noname 0.0276 74 H30 5.1900 8.5497 7.7628 H 1 noname 0.0276 75 H31 3.5970 8.5497 6.9688 H 1 noname 0.0276 76 H32 -6.0601 -5.4074 -2.7736 H 1 noname 0.0529 77 H33 -5.0885 -4.9217 -4.1837 H 1 noname 0.0529 78 H34 -5.9365 -6.4866 -4.1837 H 1 noname 0.0529 79 H35 -5.0464 -3.0223 -5.4032 H 1 noname 0.1295 80 H36 -3.6228 -3.0223 -4.3866 H 1 noname 0.1295 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 8 12 1 13 9 13 2 14 9 14 1 15 10 15 2 16 10 16 1 17 12 17 2 18 13 18 1 19 13 17 1 20 16 19 2 21 16 20 1 22 21 18 1 23 19 22 1 24 20 23 2 25 21 24 1 26 21 25 1 27 22 26 2 28 22 27 1 29 23 26 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 28 35 1 38 30 36 1 39 30 33 1 40 32 37 2 41 33 38 1 42 36 39 1 43 37 40 1 44 37 41 1 45 38 42 1 46 39 43 2 47 39 44 1 48 6 45 1 49 11 46 1 50 12 47 1 51 14 48 1 52 14 49 1 53 14 50 1 54 17 51 1 55 19 52 1 56 20 53 1 57 21 54 1 58 23 55 1 59 25 56 1 60 27 57 1 61 27 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 66 33 63 1 67 34 64 1 68 34 65 1 69 34 66 1 70 35 67 1 71 35 68 1 72 35 69 1 73 40 70 1 74 40 71 1 75 40 72 1 76 41 73 1 77 41 74 1 78 41 75 1 79 42 76 1 80 42 77 1 81 42 78 1 82 44 79 1 83 44 80 1 @SUBSTRUCTURE 1 noname 1