@MOLECULE DB02537 50 51 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5377 -1.7445 4.0432 O.2 1 noname -0.2495 2 C1 -0.9198 -1.9899 2.9847 C.2 1 noname 0.1439 3 O2 -0.9047 -3.2448 2.4873 O.3 1 noname -0.2139 4 C2 -0.2143 -0.9193 2.2863 C.3 1 noname 0.0954 5 N1 1.2077 -1.2480 2.2000 N.3 1 noname -0.3191 6 C3 -0.7885 -0.7651 0.8765 C.3 1 noname -0.0004 7 C4 -0.0830 0.3055 0.1781 C.2 1 noname -0.0379 8 C5 1.0539 0.0174 -0.5679 C.2 1 noname -0.0141 9 C6 -0.5482 1.6128 0.2592 C.2 1 noname -0.0366 10 O3 1.5058 -1.2523 -0.6467 O.3 1 noname -0.2870 11 C7 1.7256 1.0367 -1.2328 C.2 1 noname -0.0051 12 C8 0.1235 2.6321 -0.4057 C.2 1 noname -0.0159 13 C9 1.2604 2.3440 -1.1517 C.2 1 noname 0.0043 14 N2 -0.3250 3.8924 -0.3275 N.3 1 noname -0.0266 15 O4 1.9127 3.3339 -1.7975 O.3 1 noname -0.2811 16 C10 0.2315 4.4912 0.6962 C.2 1 noname -0.0639 17 C11 1.0958 3.8323 1.4627 C.2 1 noname 0.0324 18 C12 -0.0904 5.8533 0.9894 C.3 1 noname 0.0886 19 C13 1.6608 4.4402 2.5020 C.2 1 noname 0.0947 20 O5 0.6337 6.2745 2.1359 O.3 1 noname -0.2723 21 O6 2.4537 3.8358 3.2051 O.2 1 noname -0.3053 22 C14 0.3298 7.5604 2.4127 C.2 1 noname -0.0090 23 C15 0.9203 8.1958 3.4989 C.2 1 noname -0.0321 24 C16 -0.5736 8.2490 1.6116 C.2 1 noname -0.0321 25 C17 0.6074 9.5198 3.7839 C.2 1 noname -0.0562 26 C18 -0.8865 9.5730 1.8966 C.2 1 noname -0.0562 27 C19 -0.2960 10.2084 2.9828 C.2 1 noname -0.0694 28 C20 -0.6246 11.5991 3.2822 C.3 1 noname -0.0044 29 H1 -0.8972 -3.8757 3.2108 H 1 noname 0.2213 30 H2 -0.3186 -0.0057 2.8715 H 1 noname 0.0575 31 H3 1.5018 -2.2138 2.1702 H 1 noname 0.1191 32 H4 1.8959 -0.5094 2.1702 H 1 noname 0.1191 33 H5 -0.5641 -1.6797 0.3278 H 1 noname 0.0338 34 H6 -1.8205 -0.4287 0.9764 H 1 noname 0.0338 35 H7 -1.4397 1.8387 0.8443 H 1 noname 0.0644 36 H8 1.6306 -1.6030 0.2382 H 1 noname 0.2182 37 H9 2.6171 0.8108 -1.8178 H 1 noname 0.0678 38 H10 -0.9884 4.3290 -0.9515 H 1 noname 0.1340 39 H11 2.3056 3.9301 -1.1557 H 1 noname 0.2182 40 H12 1.3412 2.7940 1.2392 H 1 noname 0.0671 41 H13 0.2722 6.4516 0.1535 H 1 noname 0.0633 42 H14 -1.1460 5.8782 1.2600 H 1 noname 0.0633 43 H15 1.4666 5.4738 2.7885 H 1 noname 0.1091 44 H16 1.6287 7.6558 4.1271 H 1 noname 0.0650 45 H17 -1.0366 7.7508 0.7599 H 1 noname 0.0650 46 H18 1.0705 10.0180 4.6356 H 1 noname 0.0626 47 H19 -1.5949 10.1130 1.2684 H 1 noname 0.0626 48 H20 -0.6579 11.7401 4.3625 H 1 noname 0.0279 49 H21 0.1355 12.2524 2.8538 H 1 noname 0.0279 50 H22 -1.5968 11.8430 2.8538 H 1 noname 0.0279 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 8 10 1 10 8 11 1 11 9 12 2 12 11 13 2 13 12 14 1 14 12 13 1 15 13 15 1 16 14 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 18 20 1 21 19 21 2 22 20 22 1 23 22 23 2 24 22 24 1 25 23 25 1 26 24 26 2 27 25 27 2 28 26 27 1 29 27 28 1 30 3 29 1 31 4 30 1 32 5 31 1 33 5 32 1 34 6 33 1 35 6 34 1 36 9 35 1 37 10 36 1 38 11 37 1 39 14 38 1 40 15 39 1 41 17 40 1 42 18 41 1 43 18 42 1 44 19 43 1 45 23 44 1 46 24 45 1 47 25 46 1 48 26 47 1 49 28 48 1 50 28 49 1 51 28 50 1 @SUBSTRUCTURE 1 noname 1