@MOLECULE 91810516 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5907 2.5658 2.7330 O.3 1 noname -0.3869 2 O2 -5.4313 -0.1022 0.2624 O.2 1 noname -0.2549 3 O3 -0.3010 -2.7581 4.9648 O.3 1 noname -0.2827 4 N1 0.1285 0.1096 0.3450 N.3 1 noname -0.2968 5 N2 -3.9416 -1.6500 1.2909 N.2 1 noname -0.1568 6 C1 1.5021 2.2322 -0.2668 C.3 1 noname -0.0311 7 C2 -0.0083 1.1643 1.4491 C.3 1 noname 0.0399 8 C3 0.7823 2.4810 1.0970 C.3 1 noname -0.0312 9 C4 2.4350 0.9402 -0.1778 C.3 1 noname -0.0078 10 C5 0.3633 1.9917 -1.3323 C.3 1 noname -0.0369 11 C6 1.5705 -0.3152 0.2144 C.3 1 noname 0.0052 12 C7 -0.3169 0.6045 -1.0213 C.3 1 noname -0.0011 13 C8 -1.5085 1.5094 1.7633 C.3 1 noname 0.0921 14 C9 3.6648 1.0211 0.7563 C.2 1 noname -0.0924 15 C10 -2.4299 0.4260 2.1655 C.2 1 noname -0.0092 16 C11 -3.8808 0.7261 2.0428 C.3 1 noname 0.0534 17 C12 -2.0096 -0.8807 2.4175 C.2 1 noname 0.0078 18 C13 4.6015 1.9412 0.5442 C.2 1 noname -0.0973 19 C14 -2.7742 -1.9464 1.8657 C.2 1 noname 0.0297 20 C15 -4.5265 -0.3476 1.0893 C.2 1 noname 0.1646 21 C16 -1.0511 -1.1413 3.3464 C.2 1 noname 0.0021 22 C17 -2.2199 -3.1807 1.7280 C.2 1 noname 0.0018 23 C18 -0.8183 -2.4488 3.7568 C.2 1 noname -0.0302 24 C19 -1.1911 -3.4825 2.7431 C.2 1 noname -0.0078 25 C20 -1.3544 -2.9251 5.9022 C.3 1 noname 0.0423 26 H1 2.0578 3.1328 -0.5445 H 1 noname 0.0310 27 H2 0.4081 0.7895 2.3824 H 1 noname 0.0497 28 H3 0.0809 3.3087 0.9920 H 1 noname 0.0286 29 H4 1.4883 2.6947 1.8995 H 1 noname 0.0286 30 H5 2.8363 0.7449 -1.1727 H 1 noname 0.0361 31 H6 -0.3794 2.7858 -1.2559 H 1 noname 0.0282 32 H7 0.7624 1.9526 -2.3459 H 1 noname 0.0282 33 H8 1.6569 -1.0733 -0.5640 H 1 noname 0.0436 34 H9 1.9066 -0.6683 1.1893 H 1 noname 0.0436 35 H10 -1.4006 0.7212 -1.0300 H 1 noname 0.0430 36 H11 0.0049 -0.1303 -1.7593 H 1 noname 0.0430 37 H12 -1.9029 1.9563 0.8343 H 1 noname 0.0665 38 H13 3.7549 0.3881 1.5121 H 1 noname 0.0573 39 H14 -1.1492 2.2840 3.5613 H 1 noname 0.2109 40 H15 -4.3484 0.6673 3.0256 H 1 noname 0.0415 41 H16 -4.0851 1.7359 1.6869 H 1 noname 0.0415 42 H17 4.5114 2.5743 -0.2116 H 1 noname 0.0534 43 H18 5.3889 1.9930 1.1421 H 1 noname 0.0534 44 H19 -0.5030 -0.3774 3.7419 H 1 noname 0.0657 45 H20 -2.4893 -3.8353 0.9937 H 1 noname 0.0646 46 H21 -0.7354 -4.3949 2.7526 H 1 noname 0.0650 47 H22 -0.9367 -3.1748 6.8775 H 1 noname 0.0535 48 H23 -2.0110 -3.7297 5.5713 H 1 noname 0.0535 49 H24 -1.9242 -1.9989 5.9773 H 1 noname 0.0535 @BOND 1 13 1 1 2 1 39 1 3 2 20 2 4 3 23 1 5 3 25 1 6 4 7 1 7 4 11 1 8 4 12 1 9 5 19 2 10 5 20 1 11 6 8 1 12 6 9 1 13 6 10 1 14 6 26 1 15 7 8 1 16 7 13 1 17 7 27 1 18 8 28 1 19 8 29 1 20 9 11 1 21 9 14 1 22 9 30 1 23 10 12 1 24 10 31 1 25 10 32 1 26 11 33 1 27 11 34 1 28 12 35 1 29 12 36 1 30 13 15 1 31 13 37 1 32 14 18 2 33 14 38 1 34 15 16 1 35 15 17 2 36 16 20 1 37 16 40 1 38 16 41 1 39 17 19 1 40 17 21 1 41 18 42 1 42 18 43 1 43 19 22 1 44 21 23 2 45 21 44 1 46 22 24 2 47 22 45 1 48 23 24 1 49 24 46 1 50 25 47 1 51 25 48 1 52 25 49 1 @SUBSTRUCTURE 1 noname 1