@MOLECULE DB02316 51 53 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.8010 -6.0907 -2.1555 Cl 1 noname -0.0786 2 C1 -0.4643 -6.6678 -0.6064 C.2 1 noname 0.0091 3 C2 -0.2538 -5.7744 0.4375 C.2 1 noname 0.0221 4 C3 -0.3974 -8.0366 -0.3740 C.2 1 noname -0.0224 5 C4 0.0236 -6.2499 1.7138 C.2 1 noname 0.0091 6 C5 -0.3241 -4.3367 0.1933 C.3 1 noname 0.0813 7 C6 -0.1200 -8.5120 0.9024 C.2 1 noname -0.0407 8 Cl2 0.2791 -5.1656 2.9808 Cl 1 noname -0.0786 9 C7 0.0905 -7.6186 1.9463 C.2 1 noname -0.0224 10 O1 0.9228 -3.7399 0.5182 O.3 1 noname -0.2709 11 C8 0.8578 -2.4105 0.2924 C.2 1 noname 0.0095 12 C9 1.2153 -1.8940 -0.9979 C.2 1 noname -0.0042 13 C10 0.4318 -1.5332 1.3473 C.2 1 noname -0.0146 14 C11 1.1035 -0.4895 -1.1885 C.2 1 noname -0.0130 15 C12 0.3286 -0.1167 1.1342 C.2 1 noname -0.0276 16 C13 0.6573 0.3692 -0.1630 C.2 1 noname -0.0627 17 C14 1.4303 0.2946 -2.2838 C.2 1 noname 0.0040 18 N1 0.6909 1.6253 -0.6303 N.3 1 noname -0.0044 19 C15 1.1604 1.6077 -1.8947 C.2 1 noname -0.0445 20 C16 0.2995 2.7766 0.0834 C.3 1 noname -0.0463 21 C17 1.3478 2.7308 -2.6920 C.2 1 noname 0.0876 22 C18 -1.1879 3.0439 -0.1561 C.3 1 noname -0.0370 23 O2 1.2363 2.6413 -3.9338 O.2 1 noname -0.2531 24 O3 1.6501 3.9182 -2.1253 O.3 1 noname -0.2141 25 C19 -1.6126 4.2932 0.6183 C.3 1 noname -0.0513 26 C20 -3.1000 4.5605 0.3788 C.3 1 noname -0.0439 27 C21 -3.5248 5.8098 1.1532 C.3 1 noname 0.0335 28 C22 -4.9440 6.0649 0.9247 C.2 1 noname 0.1348 29 O4 -5.4983 7.0448 1.4679 O.2 1 noname -0.2559 30 O5 -5.6577 5.2425 0.1267 O.3 1 noname -0.2189 31 H1 -0.5625 -8.7371 -1.1926 H 1 noname 0.0638 32 H2 -0.4598 -4.1971 -0.8792 H 1 noname 0.0624 33 H3 -1.0517 -3.9251 0.8928 H 1 noname 0.0624 34 H4 -0.0676 -9.5854 1.0847 H 1 noname 0.0623 35 H5 0.3080 -7.9915 2.9472 H 1 noname 0.0638 36 H6 1.5587 -2.5440 -1.8027 H 1 noname 0.0657 37 H7 0.1832 -1.9484 2.3240 H 1 noname 0.0650 38 H8 0.0131 0.5629 1.9259 H 1 noname 0.0643 39 H9 1.8162 -0.0478 -3.2440 H 1 noname 0.0651 40 H10 0.4342 2.5238 1.1351 H 1 noname 0.0472 41 H11 0.8672 3.5961 -0.3573 H 1 noname 0.0472 42 H12 -1.2991 3.2771 -1.2150 H 1 noname 0.0283 43 H13 -1.7321 2.2048 0.2773 H 1 noname 0.0283 44 H14 1.6280 3.8314 -1.1695 H 1 noname 0.2217 45 H15 -1.5014 4.0600 1.6772 H 1 noname 0.0267 46 H16 -1.0684 5.1323 0.1849 H 1 noname 0.0267 47 H17 -3.2112 4.7937 -0.6801 H 1 noname 0.0272 48 H18 -3.6442 3.7215 0.8122 H 1 noname 0.0272 49 H19 -3.4275 5.5874 2.2158 H 1 noname 0.0372 50 H20 -2.9945 6.6597 0.7235 H 1 noname 0.0372 51 H21 -6.1775 4.6435 0.6676 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 1 10 7 9 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 14 17 1 18 15 16 1 19 16 18 1 20 17 19 2 21 18 20 1 22 18 19 1 23 19 21 1 24 20 22 1 25 21 23 2 26 21 24 1 27 22 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 29 2 32 28 30 1 33 4 31 1 34 6 32 1 35 6 33 1 36 7 34 1 37 9 35 1 38 12 36 1 39 13 37 1 40 15 38 1 41 17 39 1 42 20 40 1 43 20 41 1 44 22 42 1 45 22 43 1 46 24 44 1 47 25 45 1 48 25 46 1 49 26 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 30 51 1 @SUBSTRUCTURE 1 noname 1