@MOLECULE DB01614 45 47 1 SMALL USER_CHARGES @ATOM 1 S1 0.6182 -1.5335 -0.3329 S.3 1 noname -0.0948 2 C1 2.3379 -1.4617 0.0368 C.2 1 noname -0.0074 3 C2 -0.0251 0.0543 0.0478 C.2 1 noname -0.0261 4 C3 2.9487 -0.1938 0.3353 C.2 1 noname 0.0068 5 C4 3.0959 -2.6684 0.0665 C.2 1 noname -0.0246 6 C5 0.8860 1.1065 0.3989 C.2 1 noname -0.0055 7 C6 -1.4083 0.3118 -0.1561 C.2 1 noname -0.0368 8 N1 2.2291 0.9489 0.4512 N.3 1 noname -0.0072 9 C7 4.3451 -0.1081 0.6087 C.2 1 noname -0.0104 10 C8 4.4874 -2.5733 0.3710 C.2 1 noname -0.0348 11 C9 0.4029 2.4328 0.5914 C.2 1 noname -0.0515 12 C10 -1.8782 1.6584 -0.0057 C.2 1 noname -0.0769 13 C11 2.8518 1.9738 -0.2905 C.3 1 noname 0.0094 14 C12 5.1040 -1.3142 0.6259 C.2 1 noname -0.0170 15 C13 -0.9812 2.7061 0.3751 C.2 1 noname -0.0584 16 C14 2.9257 1.5648 -1.7630 C.3 1 noname -0.0268 17 C15 6.4666 -1.2615 0.8954 C.2 1 noname 0.0934 18 C16 3.6014 2.6769 -2.5678 C.3 1 noname -0.0012 19 O1 7.1414 -2.3136 0.9128 O.2 1 noname -0.2985 20 C17 7.1098 0.0226 1.1581 C.3 1 noname -0.0010 21 N2 3.6721 2.2861 -3.9749 N.3 1 noname -0.3092 22 C18 4.3177 3.3487 -4.7439 C.3 1 noname -0.0136 23 C19 4.4483 1.0535 -4.0999 C.3 1 noname -0.0136 24 H1 2.6273 -3.6313 -0.1367 H 1 noname 0.0635 25 H2 -2.0879 -0.4987 -0.4197 H 1 noname 0.0635 26 H3 4.8200 0.8543 0.7995 H 1 noname 0.0647 27 H4 5.0911 -3.4800 0.4096 H 1 noname 0.0630 28 H5 1.0827 3.2271 0.8997 H 1 noname 0.0639 29 H6 -2.9289 1.8881 -0.1829 H 1 noname 0.0623 30 H7 2.1865 2.8334 -0.2096 H 1 noname 0.0439 31 H8 3.8688 2.0333 0.0971 H 1 noname 0.0439 32 H9 -1.3558 3.7219 0.5016 H 1 noname 0.0623 33 H10 3.5813 0.6956 -1.8156 H 1 noname 0.0293 34 H11 1.8990 1.4956 -2.1223 H 1 noname 0.0293 35 H12 2.9510 3.5508 -2.5313 H 1 noname 0.0430 36 H13 4.6333 2.7507 -2.2246 H 1 noname 0.0430 37 H14 7.1870 0.1768 2.2343 H 1 noname 0.0313 38 H15 8.1070 0.0263 0.7180 H 1 noname 0.0313 39 H16 6.5154 0.8233 0.7180 H 1 noname 0.0313 40 H17 4.7588 4.0748 -4.0611 H 1 noname 0.0394 41 H18 5.0984 2.9197 -5.3720 H 1 noname 0.0394 42 H19 3.5771 3.8439 -5.3720 H 1 noname 0.0394 43 H20 4.6880 0.6728 -3.1071 H 1 noname 0.0394 44 H21 3.8647 0.3101 -4.6429 H 1 noname 0.0394 45 H22 5.3709 1.2586 -4.6429 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 6 11 1 11 6 8 1 12 7 12 2 13 8 13 1 14 9 14 2 15 10 14 1 16 11 15 2 17 12 15 1 18 13 16 1 19 14 17 1 20 16 18 1 21 17 19 2 22 17 20 1 23 18 21 1 24 21 22 1 25 21 23 1 26 5 24 1 27 7 25 1 28 9 26 1 29 10 27 1 30 11 28 1 31 12 29 1 32 13 30 1 33 13 31 1 34 15 32 1 35 16 33 1 36 16 34 1 37 18 35 1 38 18 36 1 39 20 37 1 40 20 38 1 41 20 39 1 42 22 40 1 43 22 41 1 44 22 42 1 45 23 43 1 46 23 44 1 47 23 45 1 @SUBSTRUCTURE 1 noname 1