@MOLECULE 50314351 51 56 1 SMALL USER_CHARGES @ATOM 1 O1 1.0193 0.7507 4.3159 O.2 1 noname -0.2789 2 C1 2.1932 0.7615 3.8867 C.2 1 noname 0.1111 3 C2 3.4058 0.2192 4.4166 C.2 1 noname 0.0421 4 C3 2.7737 1.3247 2.6937 C.2 1 noname 0.0604 5 C4 3.5941 -0.3650 5.6974 C.2 1 noname 0.0474 6 C5 4.4562 0.4229 3.5036 C.2 1 noname 0.0508 7 O2 4.0544 1.0433 2.3735 O.3 1 noname -0.1827 8 C6 2.0153 2.1864 2.0231 C.2 1 noname 0.0303 9 O3 2.5726 -0.5195 6.5664 O.3 1 noname -0.2765 10 C7 4.9191 -0.7788 6.0148 C.2 1 noname -0.0267 11 C8 5.7901 0.0474 3.8273 C.2 1 noname -0.0239 12 C9 2.4112 2.9347 0.9610 C.2 1 noname -0.0166 13 C10 6.0035 -0.5758 5.0932 C.2 1 noname -0.0231 14 C11 2.3020 2.6533 -0.3952 C.2 1 noname -0.0326 15 C12 2.8844 4.2408 1.0984 C.2 1 noname -0.0980 16 C13 1.9052 1.5256 -1.1859 C.2 1 noname -0.0057 17 C14 2.6705 3.8584 -1.0157 C.2 1 noname 0.0772 18 N1 3.0344 4.7865 -0.1216 N.3 1 noname -0.0241 19 N2 1.5695 0.2595 -0.7071 N.3 1 noname -0.1205 20 C15 1.8427 1.7253 -2.6055 C.2 1 noname -0.0617 21 N3 2.6088 3.9820 -2.3757 N.2 1 noname -0.2860 22 C16 3.4894 6.0905 -0.4058 C.3 1 noname -0.0597 23 C17 0.3996 -0.0677 0.0771 C.3 1 noname 0.0383 24 C18 2.1455 -0.9723 -1.2063 C.3 1 noname 0.0383 25 C19 2.1988 2.9639 -3.1890 C.2 1 noname -0.0079 26 C20 0.8092 -0.9006 1.3562 C.3 1 noname 0.0627 27 C21 -0.3048 -0.9775 -0.9548 C.3 1 noname -0.0333 28 C22 2.7559 -1.7630 0.0086 C.3 1 noname 0.0627 29 C23 0.8546 -1.6246 -1.7689 C.3 1 noname -0.0333 30 O4 1.7364 -1.9985 1.0383 O.3 1 noname -0.3780 31 H1 0.9875 2.2875 2.3716 H 1 noname 0.0658 32 H2 2.9066 -0.4690 7.4650 H 1 noname 0.2182 33 H3 5.1057 -1.2575 6.9761 H 1 noname 0.0650 34 H4 6.6127 0.2291 3.1355 H 1 noname 0.0650 35 H5 7.0090 -0.9012 5.3601 H 1 noname 0.0624 36 H6 3.1060 4.7625 2.0294 H 1 noname 0.0798 37 H7 1.5162 0.9151 -3.2575 H 1 noname 0.0655 38 H8 3.6748 6.6221 0.5276 H 1 noname 0.0436 39 H9 4.4128 6.0355 -0.9823 H 1 noname 0.0436 40 H10 2.7322 6.6219 -0.9823 H 1 noname 0.0436 41 H11 -0.1458 0.8146 0.4117 H 1 noname 0.0495 42 H12 2.9430 -0.8382 -1.9371 H 1 noname 0.0495 43 H13 2.1572 3.1337 -4.2649 H 1 noname 0.0840 44 H14 1.3761 -0.2378 2.0099 H 1 noname 0.0583 45 H15 -0.0896 -1.3935 1.7267 H 1 noname 0.0583 46 H16 -0.8113 -1.7707 -0.4048 H 1 noname 0.0284 47 H17 -0.8705 -0.3355 -1.6299 H 1 noname 0.0284 48 H18 3.0381 -2.7535 -0.3482 H 1 noname 0.0583 49 H19 3.4995 -1.1218 0.4819 H 1 noname 0.0583 50 H20 0.7494 -1.3099 -2.8071 H 1 noname 0.0284 51 H21 0.8843 -2.6857 -1.5214 H 1 noname 0.0284 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 14 16 2 18 14 17 1 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 2 23 17 18 1 24 18 22 1 25 19 23 1 26 19 24 1 27 20 25 2 28 21 25 1 29 23 26 1 30 23 27 1 31 24 28 1 32 24 29 1 33 26 30 1 34 27 29 1 35 28 30 1 36 8 31 1 37 9 32 1 38 10 33 1 39 11 34 1 40 13 35 1 41 15 36 1 42 20 37 1 43 22 38 1 44 22 39 1 45 22 40 1 46 23 41 1 47 24 42 1 48 25 43 1 49 26 44 1 50 26 45 1 51 27 46 1 52 27 47 1 53 28 48 1 54 28 49 1 55 29 50 1 56 29 51 1 @SUBSTRUCTURE 1 noname 1