@MOLECULE DB07542 51 51 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5487 -3.1192 5.4918 O.2 1 noname -0.2548 2 C1 -1.3513 -3.7818 4.4504 C.2 1 noname 0.1365 3 O2 -0.1647 -4.3952 4.2553 O.3 1 noname -0.2180 4 C2 -2.4546 -3.8975 3.3967 C.3 1 noname 0.0476 5 C3 -1.9549 -3.3225 2.0698 C.3 1 noname -0.0133 6 C4 -2.8093 -5.3021 3.2156 C.3 1 noname -0.0386 7 C5 -1.5832 -1.8505 2.2596 C.3 1 noname 0.0700 8 C6 -3.3089 -5.8771 4.5425 C.3 1 noname -0.0463 9 O3 -2.7260 -1.1253 2.6892 O.3 1 noname -0.3913 10 C7 -1.0836 -1.2755 0.9327 C.3 1 noname 0.0306 11 C8 -3.6806 -7.3491 4.3527 C.3 1 noname -0.0627 12 C9 -4.5402 -5.0958 5.0054 C.3 1 noname -0.0627 13 N1 -2.1378 -1.3860 -0.0742 N.3 1 noname -0.3254 14 C10 -0.7119 0.1965 1.1225 C.3 1 noname -0.0326 15 C11 -0.2122 0.7715 -0.2044 C.3 1 noname -0.0398 16 C12 -0.0803 2.3306 -0.0824 C.3 1 noname -0.0504 17 C13 1.0497 -0.0292 -0.6789 C.3 1 noname -0.0504 18 C14 1.3816 2.8516 0.0766 C.3 1 noname -0.0530 19 C15 2.0905 0.8058 -1.4833 C.3 1 noname -0.0530 20 C16 2.4337 2.2120 -0.8876 C.3 1 noname -0.0533 21 H1 0.2328 -4.6007 5.1047 H 1 noname 0.2213 22 H2 -3.3568 -3.3814 3.7250 H 1 noname 0.0410 23 H3 -1.0334 -3.8507 1.8251 H 1 noname 0.0301 24 H4 -2.7975 -3.3477 1.3788 H 1 noname 0.0301 25 H5 -3.6456 -5.3124 2.5166 H 1 noname 0.0277 26 H6 -1.8814 -5.8154 2.9630 H 1 noname 0.0277 27 H7 -0.8443 -1.7253 3.0511 H 1 noname 0.0616 28 H8 -2.5229 -5.7947 5.2931 H 1 noname 0.0297 29 H9 -2.7523 -1.1087 3.6487 H 1 noname 0.2105 30 H10 -0.2294 -1.8437 0.5644 H 1 noname 0.0489 31 H11 -3.8001 -7.8222 5.3274 H 1 noname 0.0233 32 H12 -4.6162 -7.4190 3.7978 H 1 noname 0.0233 33 H13 -2.8904 -7.8547 3.7978 H 1 noname 0.0233 34 H14 -4.5701 -5.0768 6.0949 H 1 noname 0.0233 35 H15 -4.4871 -4.0755 4.6256 H 1 noname 0.0233 36 H16 -5.4408 -5.5784 4.6256 H 1 noname 0.0233 37 H17 -2.5932 -0.5543 -0.4219 H 1 noname 0.1187 38 H18 -2.4108 -2.2941 -0.4219 H 1 noname 0.1187 39 H19 -1.6334 0.7247 1.3671 H 1 noname 0.0286 40 H20 0.1307 0.2217 1.8135 H 1 noname 0.0286 41 H21 -0.9421 0.6218 -1.0000 H 1 noname 0.0303 42 H22 -0.4316 2.7326 -1.0326 H 1 noname 0.0269 43 H23 -0.5881 2.5989 0.8441 H 1 noname 0.0269 44 H24 1.5642 -0.3369 0.2315 H 1 noname 0.0269 45 H25 0.6784 -0.7808 -1.3756 H 1 noname 0.0269 46 H26 1.3438 3.9073 -0.1920 H 1 noname 0.0266 47 H27 1.6875 2.5551 1.0799 H 1 noname 0.0266 48 H28 3.0175 0.2344 -1.4365 H 1 noname 0.0266 49 H29 1.6200 1.0034 -2.4465 H 1 noname 0.0266 50 H30 2.4770 2.8823 -1.7460 H 1 noname 0.0266 51 H31 3.3211 2.0531 -0.2749 H 1 noname 0.0266 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 1 11 8 12 1 12 10 13 1 13 10 14 1 14 14 15 1 15 15 16 1 16 15 17 1 17 16 18 1 18 17 19 1 19 18 20 1 20 19 20 1 21 3 21 1 22 4 22 1 23 5 23 1 24 5 24 1 25 6 25 1 26 6 26 1 27 7 27 1 28 8 28 1 29 9 29 1 30 10 30 1 31 11 31 1 32 11 32 1 33 11 33 1 34 12 34 1 35 12 35 1 36 12 36 1 37 13 37 1 38 13 38 1 39 14 39 1 40 14 40 1 41 15 41 1 42 16 42 1 43 16 43 1 44 17 44 1 45 17 45 1 46 18 46 1 47 18 47 1 48 19 48 1 49 19 49 1 50 20 50 1 51 20 51 1 @SUBSTRUCTURE 1 noname 1