@MOLECULE 76959321 42 41 1 SMALL USER_CHARGES @ATOM 1 O1 -2.6577 2.0543 0.2385 O.2 1 noname -0.2949 2 O2 -3.8483 -2.4156 0.9168 O.3 1 noname -0.2147 3 O3 -1.8909 -1.4892 1.4482 O.2 1 noname -0.2505 4 N1 -1.9150 0.1641 -0.7980 N.3 1 noname -0.0654 5 C1 3.1401 0.3948 0.3751 C.3 1 noname -0.0533 6 C2 4.5059 0.9093 0.8191 C.3 1 noname -0.0533 7 C3 2.1000 1.4733 0.7550 C.3 1 noname -0.0528 8 C4 5.5810 -0.1291 0.4961 C.3 1 noname -0.0533 9 C5 0.7599 0.9707 0.2756 C.3 1 noname -0.0450 10 C6 6.9381 0.4104 0.9782 C.3 1 noname -0.0535 11 C7 -0.4153 1.9137 0.4401 C.3 1 noname 0.0214 12 C8 8.0449 -0.6146 0.6773 C.3 1 noname -0.0561 13 C9 -1.6797 1.3435 -0.0946 C.2 1 noname 0.0438 14 C10 9.3984 -0.0762 1.1605 C.3 1 noname -0.0654 15 C11 -3.0875 -0.6458 -0.5010 C.3 1 noname 0.0915 16 C12 -1.0357 -0.4191 -1.7798 C.3 1 noname -0.0052 17 C13 -2.8952 -1.5032 0.6829 C.2 1 noname 0.1425 18 H1 2.9348 -0.5657 0.8576 H 1 noname 0.0266 19 H2 3.1839 0.2084 -0.7081 H 1 noname 0.0266 20 H3 4.4781 1.0986 1.8978 H 1 noname 0.0266 21 H4 4.7251 1.8479 0.2960 H 1 noname 0.0266 22 H5 2.1124 1.6630 1.8330 H 1 noname 0.0267 23 H6 2.3447 2.4026 0.2398 H 1 noname 0.0267 24 H7 5.3495 -1.0713 1.0058 H 1 noname 0.0266 25 H8 5.6129 -0.3125 -0.5845 H 1 noname 0.0266 26 H9 0.5831 0.0110 0.7724 H 1 noname 0.0271 27 H10 0.9332 0.8518 -0.7790 H 1 noname 0.0271 28 H11 6.8817 0.6030 2.0542 H 1 noname 0.0266 29 H12 7.1471 1.3561 0.4681 H 1 noname 0.0266 30 H13 -0.5294 2.1460 1.5077 H 1 noname 0.0361 31 H14 -0.1938 2.8530 -0.0563 H 1 noname 0.0361 32 H15 7.8186 -1.5568 1.1843 H 1 noname 0.0264 33 H16 8.0846 -0.8049 -0.3988 H 1 noname 0.0264 34 H17 10.1751 -0.8061 0.9444 H 1 noname 0.0230 35 H18 9.3654 0.1050 2.2367 H 1 noname 0.0230 36 H19 9.6323 0.8593 0.6484 H 1 noname 0.0230 37 H20 -3.9573 -0.0051 -0.3668 H 1 noname 0.0543 38 H21 -3.3776 -1.3272 -1.3080 H 1 noname 0.0543 39 H22 -0.4949 0.3081 -2.3623 H 1 noname 0.0399 40 H23 -1.6104 -1.0631 -2.4454 H 1 noname 0.0399 41 H24 -0.3083 -1.0384 -1.2549 H 1 noname 0.0399 42 H25 -3.7412 -3.0709 1.6394 H 1 noname 0.2213 @BOND 1 1 13 2 2 2 17 1 3 2 42 1 4 3 17 2 5 4 13 1 6 4 15 1 7 4 16 1 8 5 6 1 9 5 7 1 10 5 18 1 11 5 19 1 12 6 8 1 13 6 20 1 14 6 21 1 15 7 9 1 16 7 22 1 17 7 23 1 18 8 10 1 19 8 24 1 20 8 25 1 21 9 11 1 22 9 26 1 23 9 27 1 24 10 12 1 25 10 28 1 26 10 29 1 27 11 13 1 28 11 30 1 29 11 31 1 30 12 14 1 31 12 32 1 32 12 33 1 33 14 34 1 34 14 35 1 35 14 36 1 36 15 17 1 37 15 37 1 38 15 38 1 39 16 39 1 40 16 40 1 41 16 41 1 @SUBSTRUCTURE 1 noname 1