@MOLECULE 76968968 41 42 1 SMALL USER_CHARGES @ATOM 1 O1 2.1362 3.0462 0.3145 O.2 1 noname -0.2823 2 O2 -2.1585 1.2085 0.5549 O.2 1 noname -0.2783 3 O3 1.6482 -1.4892 -0.1862 O.2 1 noname -0.2842 4 N1 -0.0390 2.1174 -0.0855 N.3 1 noname 0.0910 5 N2 -0.3853 -0.3731 0.3988 N.3 1 noname 0.0842 6 C1 -0.3771 2.8114 -1.3632 C.3 1 noname 0.0262 7 C2 0.0188 1.9809 -2.6510 C.3 1 noname -0.0365 8 C3 0.0300 4.3427 -1.3776 C.3 1 noname -0.0365 9 C4 0.6712 4.9055 -2.6799 C.3 1 noname -0.0518 10 C5 1.3950 2.3787 -3.2451 C.3 1 noname -0.0518 11 C6 1.5773 3.9124 -3.4793 C.3 1 noname -0.0532 12 C7 1.9019 0.6912 0.9018 C.3 1 noname 0.1073 13 C8 1.3888 2.0457 0.3675 C.2 1 noname 0.0969 14 C9 3.3627 0.5588 0.4785 C.3 1 noname -0.0337 15 C10 -0.9515 0.9963 0.3085 C.2 1 noname 0.0423 16 C11 1.0911 -0.4915 0.3204 C.2 1 noname 0.0914 17 C12 3.4575 0.6040 -1.0479 C.3 1 noname -0.0523 18 C13 4.9215 0.4714 -1.4722 C.3 1 noname -0.0561 19 C14 5.0162 0.5167 -2.9986 C.3 1 noname -0.0654 20 H1 -1.4619 2.7334 -1.4359 H 1 noname 0.0477 21 H2 -0.8328 4.9506 -1.1053 H 1 noname 0.0283 22 H3 0.7565 4.4485 -0.5720 H 1 noname 0.0283 23 H4 -0.7532 2.0995 -3.4114 H 1 noname 0.0283 24 H5 0.0099 0.9155 -2.4207 H 1 noname 0.0283 25 H6 -0.1118 5.2897 -3.3337 H 1 noname 0.0267 26 H7 1.2537 5.7926 -2.4313 H 1 noname 0.0267 27 H8 1.5534 1.8465 -4.1831 H 1 noname 0.0267 28 H9 2.1379 2.0974 -2.4987 H 1 noname 0.0267 29 H10 1.5015 4.1287 -4.5449 H 1 noname 0.0266 30 H11 2.6112 4.1122 -3.1977 H 1 noname 0.0266 31 H12 1.8393 0.6964 1.9892 H 1 noname 0.0494 32 H13 3.7611 -0.3894 0.8393 H 1 noname 0.0279 33 H14 3.9398 1.3804 0.9028 H 1 noname 0.0279 34 H15 2.8804 -0.2175 -1.4723 H 1 noname 0.0267 35 H16 3.0591 1.5523 -1.4088 H 1 noname 0.0267 36 H17 -0.9531 -1.1524 0.5040 H 1 noname 0.1414 37 H18 5.3199 -0.4768 -1.1114 H 1 noname 0.0264 38 H19 5.4986 1.2930 -1.0479 H 1 noname 0.0264 39 H20 6.0592 0.4222 -3.3009 H 1 noname 0.0230 40 H21 4.4391 -0.3049 -3.4229 H 1 noname 0.0230 41 H22 4.6178 1.4649 -3.3594 H 1 noname 0.0230 @BOND 1 1 13 2 2 2 15 2 3 3 16 2 4 4 6 1 5 4 13 1 6 4 15 1 7 5 15 1 8 5 16 1 9 5 36 1 10 6 7 1 11 6 8 1 12 6 20 1 13 7 10 1 14 7 23 1 15 7 24 1 16 8 9 1 17 8 21 1 18 8 22 1 19 9 11 1 20 9 25 1 21 9 26 1 22 10 11 1 23 10 27 1 24 10 28 1 25 11 29 1 26 11 30 1 27 12 13 1 28 12 14 1 29 12 16 1 30 12 31 1 31 14 17 1 32 14 32 1 33 14 33 1 34 17 18 1 35 17 34 1 36 17 35 1 37 18 19 1 38 18 37 1 39 18 38 1 40 19 39 1 41 19 40 1 42 19 41 1 @SUBSTRUCTURE 1 noname 1