@MOLECULE DB05812 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 1.4305 -2.4580 -0.1060 O.3 1 noname -0.3927 2 C1 0.7492 -1.2491 0.1952 C.3 1 noname 0.0579 3 C2 -0.6662 -1.4019 -0.4166 C.3 1 noname -0.0052 4 C3 1.6034 -0.0773 -0.3530 C.3 1 noname -0.0258 5 C4 -1.3025 -0.1696 -0.8606 C.2 1 noname -0.0720 6 C5 0.7844 1.2313 -0.5062 C.3 1 noname -0.0414 7 C6 -2.6379 -0.2918 -0.8954 C.2 1 noname -0.0777 8 C7 -0.5600 1.0572 -1.3009 C.3 1 noname -0.0083 9 C8 -3.5512 0.7382 -1.3339 C.3 1 noname -0.0313 10 C9 -1.4537 2.3123 -0.9790 C.3 1 noname -0.0288 11 C10 -0.2537 0.9819 -2.8256 C.3 1 noname -0.0556 12 C11 -3.0204 2.1802 -1.2005 C.3 1 noname -0.0303 13 C12 -0.9413 3.7560 -1.3096 C.3 1 noname -0.0485 14 C13 -3.6081 2.9994 -0.0345 C.3 1 noname -0.0250 15 C14 -1.6594 4.6632 -0.2846 C.3 1 noname -0.0432 16 C15 -3.2250 4.4824 -0.1172 C.3 1 noname -0.0037 17 C16 -5.0692 2.9395 0.4338 C.3 1 noname -0.0304 18 C17 -3.8672 4.8099 1.1546 C.2 1 noname -0.0380 19 C18 -3.8382 5.3195 -1.2881 C.3 1 noname -0.0552 20 C19 -4.9234 3.9880 1.3889 C.2 1 noname -0.0623 21 C20 -3.4401 5.7616 2.1210 C.2 1 noname -0.0090 22 C21 -4.1424 5.9932 3.3511 C.2 1 noname 0.0058 23 C22 -2.2528 6.5574 1.9388 C.2 1 noname -0.0323 24 N1 -3.6686 6.9376 4.2381 N.2 1 noname -0.2518 25 C23 -1.7484 7.5194 2.8490 C.2 1 noname -0.0242 26 C24 -2.5228 7.6765 4.0151 C.2 1 noname -0.0061 27 H1 1.6782 -2.8977 0.7106 H 1 noname 0.2104 28 H2 0.6607 -1.1089 1.2725 H 1 noname 0.0603 29 H3 -0.5499 -1.9856 -1.3298 H 1 noname 0.0339 30 H4 -1.3139 -1.7631 0.3823 H 1 noname 0.0339 31 H5 2.3606 0.1257 0.4044 H 1 noname 0.0293 32 H6 1.9038 -0.3668 -1.3600 H 1 noname 0.0293 33 H7 0.5006 1.5183 0.5063 H 1 noname 0.0276 34 H8 1.4054 1.8957 -1.1072 H 1 noname 0.0276 35 H9 -2.9940 -1.2640 -0.5548 H 1 noname 0.0575 36 H10 -3.6813 0.5465 -2.3990 H 1 noname 0.0313 37 H11 -4.4007 0.6503 -0.6566 H 1 noname 0.0313 38 H12 -1.2569 2.2431 0.0908 H 1 noname 0.0314 39 H13 -0.1921 -0.0621 -3.1326 H 1 noname 0.0239 40 H14 -1.0499 1.4775 -3.3810 H 1 noname 0.0239 41 H15 0.6952 1.4775 -3.0305 H 1 noname 0.0239 42 H16 -3.3645 2.5569 -2.1637 H 1 noname 0.0312 43 H17 0.1263 3.7934 -1.0928 H 1 noname 0.0270 44 H18 -1.3058 4.0250 -2.3010 H 1 noname 0.0270 45 H19 -3.1233 2.4020 0.7377 H 1 noname 0.0318 46 H20 -1.2285 4.3832 0.6767 H 1 noname 0.0276 47 H21 -1.5214 5.6733 -0.6703 H 1 noname 0.0276 48 H22 -5.7416 3.2723 -0.3569 H 1 noname 0.0313 49 H23 -5.2674 2.0061 0.9608 H 1 noname 0.0313 50 H24 -4.2357 4.6458 -2.0471 H 1 noname 0.0239 51 H25 -4.6415 5.9480 -0.9036 H 1 noname 0.0239 52 H26 -3.0647 5.9480 -1.7294 H 1 noname 0.0239 53 H27 -5.5785 4.1510 2.2447 H 1 noname 0.0579 54 H28 -5.0468 5.4450 3.6149 H 1 noname 0.0845 55 H29 -1.6798 6.4179 1.0221 H 1 noname 0.0630 56 H30 -0.8388 8.0918 2.6670 H 1 noname 0.0638 57 H31 -2.2236 8.3984 4.7749 H 1 noname 0.0839 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 8 1 9 7 9 1 10 8 10 1 11 8 11 1 12 12 9 1 13 10 13 1 14 10 12 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 16 1 20 16 18 1 21 16 19 1 22 17 20 1 23 18 21 1 24 18 20 2 25 21 22 2 26 21 23 1 27 22 24 1 28 23 25 2 29 24 26 2 30 25 26 1 31 1 27 1 32 2 28 1 33 3 29 1 34 3 30 1 35 4 31 1 36 4 32 1 37 6 33 1 38 6 34 1 39 7 35 1 40 9 36 1 41 9 37 1 42 10 38 1 43 11 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 13 43 1 48 13 44 1 49 14 45 1 50 15 46 1 51 15 47 1 52 17 48 1 53 17 49 1 54 19 50 1 55 19 51 1 56 19 52 1 57 20 53 1 58 22 54 1 59 23 55 1 60 25 56 1 61 26 57 1 @SUBSTRUCTURE 1 noname 1