@MOLECULE 91667954 58 60 1 SMALL USER_CHARGES @ATOM 1 O1 2.7531 8.2347 1.9772 O.2 1 noname -0.2962 2 O2 3.0851 7.9983 -2.2601 O.3 1 noname -0.2138 3 O3 4.6911 9.5506 -2.5489 O.2 1 noname -0.2494 4 O4 6.2681 11.9341 3.0489 O.3 1 noname -0.2189 5 O5 6.6938 12.0340 0.8396 O.2 1 noname -0.2559 6 N1 3.4140 2.0430 2.1664 N.3 1 noname -0.1285 7 N2 4.3456 8.0093 0.4132 N.3 1 noname -0.0694 8 N3 0.5861 1.6893 1.5798 N.2 1 noname -0.2039 9 N4 -0.8102 3.5359 3.0426 N.2 1 noname -0.1868 10 N5 -2.6265 3.4694 1.4852 N.2 1 noname -0.2275 11 N6 -2.4549 2.0353 -0.3866 N.2 1 noname -0.2342 12 N7 -0.5888 0.6651 -0.8029 N.3 1 noname -0.1003 13 N8 -4.3826 3.3603 -0.0833 N.3 1 noname -0.0773 14 C1 2.4624 1.7385 3.1613 C.3 1 noname 0.0551 15 C2 3.4374 3.3669 1.9609 C.2 1 noname -0.0156 16 C3 1.1428 2.1869 2.7261 C.2 1 noname 0.0560 17 C4 2.4356 0.2269 3.3959 C.3 1 noname -0.0434 18 C5 3.9958 9.1936 -0.2674 C.3 1 noname 0.1007 19 C6 4.9937 10.2241 0.0045 C.3 1 noname -0.0184 20 C7 4.6883 1.6099 2.5866 C.3 1 noname -0.0077 21 C8 2.5953 4.1984 2.6900 C.2 1 noname -0.0515 22 C9 4.3038 3.9088 1.0187 C.2 1 noname -0.0515 23 C10 3.4860 6.1136 1.5347 C.2 1 noname -0.0434 24 C11 2.6196 5.5718 2.4769 C.2 1 noname -0.0191 25 C12 4.3281 5.2821 0.8056 C.2 1 noname -0.0191 26 C13 5.0476 10.4974 1.5089 C.3 1 noname 0.0355 27 C14 3.5103 7.4870 1.3215 C.2 1 noname 0.0078 28 C15 0.4259 3.1399 3.4840 C.2 1 noname 0.0569 29 C16 -0.6455 2.0794 1.1339 C.2 1 noname 0.0296 30 C17 3.9419 8.9203 -1.7719 C.2 1 noname 0.1440 31 C18 -1.3934 3.0529 1.8954 C.2 1 noname 0.0734 32 C19 6.0455 11.5279 1.7809 C.2 1 noname 0.1348 33 C20 -1.2254 1.5703 -0.0472 C.2 1 noname 0.0835 34 C21 -3.1729 2.9613 0.3326 C.2 1 noname 0.0946 35 H1 2.7309 2.2453 4.0882 H 1 noname 0.0535 36 H2 1.7000 -0.0085 4.1650 H 1 noname 0.0250 37 H3 2.1670 -0.2800 2.4690 H 1 noname 0.0250 38 H4 3.4207 -0.1079 3.7208 H 1 noname 0.0250 39 H5 3.0188 9.5345 0.0752 H 1 noname 0.0578 40 H6 4.7233 11.1396 -0.5216 H 1 noname 0.0293 41 H7 5.9707 9.8832 -0.3381 H 1 noname 0.0293 42 H8 5.4239 1.8453 1.8175 H 1 noname 0.0398 43 H9 4.6692 0.5330 2.7538 H 1 noname 0.0398 44 H10 4.9569 2.1168 3.5135 H 1 noname 0.0398 45 H11 1.9595 3.8008 3.3814 H 1 noname 0.0639 46 H12 4.9218 3.2986 0.4837 H 1 noname 0.0639 47 H13 5.1909 7.5728 0.2239 H 1 noname 0.1322 48 H14 2.0017 6.1819 3.0119 H 1 noname 0.0631 49 H15 4.9639 5.6798 0.1141 H 1 noname 0.0631 50 H16 4.0706 10.8383 1.8515 H 1 noname 0.0373 51 H17 5.3180 9.5819 2.0351 H 1 noname 0.0373 52 H18 0.8201 3.5255 4.3421 H 1 noname 0.0860 53 H19 3.3109 7.5023 -3.0746 H 1 noname 0.2213 54 H20 -1.1404 0.4368 -1.5675 H 1 noname 0.1258 55 H21 -0.4184 -0.1323 -0.2775 H 1 noname 0.1258 56 H22 6.5616 12.8524 3.2249 H 1 noname 0.2213 57 H23 -4.6085 2.9019 -0.9078 H 1 noname 0.1273 58 H24 -5.0433 3.1499 0.5950 H 1 noname 0.1273 @BOND 1 1 27 2 2 2 30 1 3 2 53 1 4 3 30 2 5 4 32 1 6 4 56 1 7 5 32 2 8 6 14 1 9 6 15 1 10 6 20 1 11 18 7 1 12 7 27 1 13 7 47 1 14 8 16 1 15 8 29 2 16 9 28 1 17 9 31 2 18 10 31 1 19 10 34 2 20 11 33 2 21 11 34 1 22 12 33 1 23 12 54 1 24 12 55 1 25 13 34 1 26 13 57 1 27 13 58 1 28 14 16 1 29 14 17 1 30 14 35 1 31 15 21 2 32 15 22 1 33 16 28 2 34 17 36 1 35 17 37 1 36 17 38 1 37 18 19 1 38 18 30 1 39 18 39 1 40 19 26 1 41 19 40 1 42 19 41 1 43 20 42 1 44 20 43 1 45 20 44 1 46 21 24 1 47 21 45 1 48 22 25 2 49 22 46 1 50 23 24 2 51 23 25 1 52 23 27 1 53 24 48 1 54 25 49 1 55 26 32 1 56 26 50 1 57 26 51 1 58 28 52 1 59 29 31 1 60 29 33 1 @SUBSTRUCTURE 1 noname 1