@MOLECULE 59847877 41 42 1 SMALL USER_CHARGES @ATOM 1 O1 3.8429 1.1925 0.9867 O.2 1 noname -0.2956 2 N1 2.0817 1.1058 -0.4002 N.3 1 noname -0.0770 3 C1 -0.0479 0.1448 0.2458 C.3 1 noname -0.0232 4 C2 1.5032 0.0642 0.3538 C.3 1 noname 0.0173 5 C3 2.1163 -1.3061 -0.0925 C.3 1 noname -0.0344 6 C4 -0.7513 -0.7564 -0.8134 C.3 1 noname -0.0484 7 C5 1.5519 -1.8081 -1.4580 C.3 1 noname -0.0427 8 C6 0.1686 -1.3080 -1.9569 C.3 1 noname -0.0503 9 C7 -0.4882 1.5842 -0.0546 C.3 1 noname -0.0428 10 C8 3.8572 2.7070 -0.8092 C.3 1 noname 0.0327 11 C9 5.1872 3.1181 -0.1745 C.3 1 noname -0.0414 12 C10 5.1761 2.2251 -1.4168 C.3 1 noname -0.0414 13 C11 3.2582 1.6284 -0.0285 C.2 1 noname 0.0397 14 C12 1.5838 -3.3374 -1.4918 C.3 1 noname -0.0624 15 C13 -0.0181 2.5069 1.0716 C.3 1 noname -0.0624 16 C14 -2.0138 1.6401 -0.1565 C.3 1 noname -0.0624 17 H1 -0.4450 -0.1095 1.2417 H 1 noname 0.0321 18 H2 1.8066 0.2801 1.3782 H 1 noname 0.0472 19 H3 1.9283 -2.0558 0.6760 H 1 noname 0.0285 20 H4 3.2025 -1.2305 -0.1426 H 1 noname 0.0285 21 H5 -1.5902 -0.2154 -1.2512 H 1 noname 0.0270 22 H6 -1.0962 -1.6342 -0.2671 H 1 noname 0.0270 23 H7 2.2468 -1.4762 -2.2294 H 1 noname 0.0300 24 H8 -0.3441 -2.1169 -2.4773 H 1 noname 0.0269 25 H9 0.3684 -0.4675 -2.6215 H 1 noname 0.0269 26 H10 -0.0490 1.9091 -0.9978 H 1 noname 0.0300 27 H11 3.3301 3.2256 -1.6100 H 1 noname 0.0397 28 H12 5.3553 1.1910 -1.1225 H 1 noname 0.0274 29 H13 5.4945 2.6840 -2.3528 H 1 noname 0.0274 30 H14 5.3718 2.5082 0.7098 H 1 noname 0.0274 31 H15 5.7023 4.0417 -0.4388 H 1 noname 0.0274 32 H16 1.6279 1.4440 -1.1880 H 1 noname 0.1313 33 H17 1.1896 -3.6881 -2.4456 H 1 noname 0.0233 34 H18 0.9733 -3.7316 -0.6793 H 1 noname 0.0233 35 H19 2.6112 -3.6821 -1.3745 H 1 noname 0.0233 36 H20 -0.3307 3.5290 0.8583 H 1 noname 0.0233 37 H21 -0.4573 2.1819 2.0148 H 1 noname 0.0233 38 H22 -2.3265 2.6623 -0.3698 H 1 noname 0.0233 39 H23 -2.4530 1.3151 0.7867 H 1 noname 0.0233 40 H24 -2.3487 0.9827 -0.9588 H 1 noname 0.0233 41 H25 1.0688 2.4670 1.1442 H 1 noname 0.0233 @BOND 1 1 13 2 2 4 2 1 3 2 13 1 4 2 32 1 5 3 4 1 6 3 6 1 7 3 9 1 8 3 17 1 9 4 5 1 10 4 18 1 11 5 7 1 12 5 19 1 13 5 20 1 14 6 8 1 15 6 21 1 16 6 22 1 17 7 8 1 18 7 14 1 19 7 23 1 20 8 24 1 21 8 25 1 22 9 15 1 23 9 16 1 24 9 26 1 25 10 11 1 26 10 12 1 27 10 13 1 28 10 27 1 29 11 12 1 30 11 30 1 31 11 31 1 32 12 28 1 33 12 29 1 34 14 33 1 35 14 34 1 36 14 35 1 37 15 36 1 38 15 37 1 39 15 41 1 40 16 38 1 41 16 39 1 42 16 40 1 @SUBSTRUCTURE 1 noname 1