@MOLECULE 50355496 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 -6.7359 1.3483 0.6593 O.2 1 noname -0.2949 2 C1 -7.8710 1.8528 0.5196 C.2 1 noname 0.0147 3 N1 -8.1784 2.7393 -0.6249 N.3 1 noname -0.0662 4 C2 -8.9379 1.5874 1.4798 C.2 1 noname -0.0124 5 C3 -6.9675 3.1950 -1.3389 C.3 1 noname 0.0187 6 C4 -9.4601 2.7723 -1.4198 C.3 1 noname 0.0187 7 C5 -10.0046 2.5065 1.7911 C.2 1 noname -0.0147 8 C6 -8.8269 0.2634 2.0004 C.2 1 noname -0.0147 9 C7 -7.2184 4.7169 -1.3448 C.3 1 noname 0.0086 10 C8 -9.8123 4.2745 -1.5166 C.3 1 noname 0.0086 11 C9 -11.0465 2.0370 2.6282 C.2 1 noname -0.0363 12 C10 -9.8628 -0.1918 2.8481 C.2 1 noname -0.0363 13 N2 -8.6108 5.1547 -1.7224 N.3 1 noname -0.3141 14 C11 -10.9522 0.7054 3.1262 C.2 1 noname -0.0277 15 C12 -12.0079 0.3737 3.9194 C.2 1 noname -0.0295 16 C13 -12.1659 -0.7959 4.5324 C.2 1 noname 0.0014 17 C14 -13.2120 -1.1235 5.3268 C.2 1 noname 0.0386 18 N3 -14.1299 -0.3234 5.9114 N.2 1 noname -0.3083 19 C15 -13.5186 -2.4289 5.6501 C.2 1 noname 0.0069 20 N4 -14.9924 -1.0403 6.5765 N.3 1 noname -0.0268 21 C16 -14.6744 -2.3413 6.4459 C.2 1 noname -0.0565 22 C17 -12.9040 -3.6695 5.3036 C.2 1 noname -0.0269 23 C18 -15.3109 -3.5057 6.9604 C.2 1 noname -0.0346 24 C19 -13.5332 -4.8403 5.8153 C.2 1 noname -0.0515 25 C20 -14.7119 -4.7613 6.6257 C.2 1 noname -0.0491 26 H1 -6.1017 2.9743 -0.7145 H 1 noname 0.0449 27 H2 -7.0132 2.8176 -2.3604 H 1 noname 0.0449 28 H3 -9.2329 2.4101 -2.4224 H 1 noname 0.0449 29 H4 -10.2280 2.2798 -0.8234 H 1 noname 0.0449 30 H5 -10.0229 3.5257 1.4051 H 1 noname 0.0630 31 H6 -7.9797 -0.3784 1.7588 H 1 noname 0.0630 32 H7 -7.0921 5.0432 -0.3125 H 1 noname 0.0441 33 H8 -6.5756 5.1213 -2.1267 H 1 noname 0.0441 34 H9 -10.4162 4.3931 -2.4163 H 1 noname 0.0441 35 H10 -10.2183 4.5600 -0.5462 H 1 noname 0.0441 36 H11 -11.8913 2.6780 2.8804 H 1 noname 0.0629 37 H12 -9.8230 -1.1957 3.2710 H 1 noname 0.0629 38 H13 -8.7435 6.0702 -2.1276 H 1 noname 0.1223 39 H14 -12.7963 1.1096 4.0777 H 1 noname 0.0629 40 H15 -11.3835 -1.5377 4.3725 H 1 noname 0.0646 41 H16 -15.7673 -0.6569 7.0986 H 1 noname 0.1754 42 H17 -12.0079 -3.7199 4.6852 H 1 noname 0.0630 43 H18 -16.2076 -3.4395 7.5767 H 1 noname 0.0643 44 H19 -13.1046 -5.8151 5.5823 H 1 noname 0.0622 45 H20 -15.1648 -5.6805 6.9973 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 13 1 14 11 14 2 15 12 14 1 16 14 15 1 17 15 16 2 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 21 1 25 21 23 1 26 22 24 2 27 23 25 2 28 24 25 1 29 5 26 1 30 5 27 1 31 6 28 1 32 6 29 1 33 7 30 1 34 8 31 1 35 9 32 1 36 9 33 1 37 10 34 1 38 10 35 1 39 11 36 1 40 12 37 1 41 13 38 1 42 15 39 1 43 16 40 1 44 20 41 1 45 22 42 1 46 23 43 1 47 24 44 1 48 25 45 1 @SUBSTRUCTURE 1 noname 1