@MOLECULE 119081382 48 48 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2585 -3.9788 2.0925 O.2 1 noname -0.2969 2 O2 4.8690 -6.8161 3.2664 O.3 1 noname -0.1403 3 O3 6.3581 -5.2557 1.3964 O.3 1 noname -0.1405 4 O4 -1.0300 0.7305 5.2647 O.3 1 noname -0.2140 5 O5 -2.5284 -0.1099 3.9161 O.2 1 noname -0.2496 6 O6 5.0007 -7.7134 5.3426 O.2 1 noname -0.2507 7 O7 8.4109 -4.3498 1.0705 O.2 1 noname -0.2507 8 N1 -1.2379 -4.7761 1.6212 N.3 1 noname -0.0802 9 N2 -1.7265 -1.8392 6.7150 N.3 1 noname -0.3194 10 C1 -1.9327 -2.8494 4.4958 C.3 1 noname -0.0201 11 C2 -1.4599 -2.7637 3.0273 C.3 1 noname 0.0232 12 C3 0.7632 -5.8753 0.8717 C.3 1 noname -0.0147 13 C4 0.1813 -4.7251 1.6878 C.3 1 noname 0.0067 14 C5 -1.3243 -1.6907 5.3207 C.3 1 noname 0.0917 15 C6 2.2393 -5.8111 0.9088 C.2 1 noname -0.0451 16 C7 -2.0183 -3.8761 2.2379 C.2 1 noname 0.0373 17 C8 2.9395 -6.5756 1.8609 C.2 1 noname -0.0029 18 C9 2.9399 -4.9661 0.0234 C.2 1 noname -0.0475 19 C10 4.3064 -6.3421 2.0938 C.2 1 noname 0.0454 20 C11 -1.6821 -0.3446 4.8100 C.2 1 noname 0.1437 21 C12 4.3345 -4.9384 0.0925 C.2 1 noname -0.0063 22 C13 5.0228 -5.5288 1.1693 C.2 1 noname 0.0442 23 C14 4.3107 -7.0755 4.5198 C.2 1 noname 0.1580 24 C15 7.1692 -4.1936 0.9929 C.2 1 noname 0.1580 25 C16 3.0340 -6.5460 5.0452 C.3 1 noname 0.0224 26 C17 6.6837 -2.8393 0.6090 C.3 1 noname 0.0224 27 H1 -3.0208 -2.8092 4.5477 H 1 noname 0.0293 28 H2 -1.6117 -3.8142 4.9232 H 1 noname 0.0293 29 H3 -1.7406 -1.8794 2.4610 H 1 noname 0.0361 30 H4 -0.3710 -2.7089 3.0928 H 1 noname 0.0361 31 H5 0.3807 -6.8106 1.3008 H 1 noname 0.0329 32 H6 0.4205 -5.7911 -0.1620 H 1 noname 0.0329 33 H7 0.5002 -4.8170 2.7363 H 1 noname 0.0436 34 H8 0.5361 -3.7695 1.2785 H 1 noname 0.0436 35 H9 -0.2325 -1.7892 5.2991 H 1 noname 0.0571 36 H10 -1.6538 -5.4854 1.0980 H 1 noname 0.1309 37 H11 2.4496 -7.2573 2.4619 H 1 noname 0.0654 38 H12 2.4217 -4.3952 -0.6513 H 1 noname 0.0626 39 H13 -1.3233 -1.0527 7.2226 H 1 noname 0.1191 40 H14 -2.7358 -1.7139 6.7224 H 1 noname 0.1191 41 H15 4.8450 -4.4818 -0.6592 H 1 noname 0.0651 42 H16 -1.2097 1.5777 4.8102 H 1 noname 0.2213 43 H17 2.6425 -5.7651 4.4023 H 1 noname 0.0336 44 H18 2.3074 -7.3552 5.1176 H 1 noname 0.0336 45 H19 3.1845 -6.2023 6.0686 H 1 noname 0.0336 46 H20 6.9765 -2.6264 -0.4192 H 1 noname 0.0336 47 H21 5.5974 -2.8058 0.6917 H 1 noname 0.0336 48 H22 7.1219 -2.0945 1.2732 H 1 noname 0.0336 @BOND 1 1 16 2 2 2 19 1 3 2 23 1 4 3 22 1 5 3 24 1 6 4 20 1 7 4 42 1 8 5 20 2 9 6 23 2 10 7 24 2 11 8 13 1 12 8 16 1 13 8 36 1 14 14 9 1 15 9 39 1 16 9 40 1 17 10 11 1 18 10 14 1 19 10 27 1 20 10 28 1 21 11 16 1 22 11 29 1 23 11 30 1 24 12 13 1 25 12 15 1 26 12 31 1 27 12 32 1 28 13 33 1 29 13 34 1 30 14 20 1 31 14 35 1 32 15 17 2 33 15 18 1 34 17 19 1 35 17 37 1 36 18 21 2 37 18 38 1 38 19 22 2 39 21 22 1 40 21 41 1 41 23 25 1 42 24 26 1 43 25 43 1 44 25 44 1 45 25 45 1 46 26 46 1 47 26 47 1 48 26 48 1 @SUBSTRUCTURE 1 noname 1