@MOLECULE 76965835 44 44 1 SMALL USER_CHARGES @ATOM 1 O1 0.4645 -1.4716 -3.7754 O.3 1 noname -0.3856 2 O2 3.1420 -4.2134 -0.1346 O.3 1 noname -0.3859 3 O3 2.6470 -6.9414 -0.9750 O.3 1 noname -0.3873 4 C1 -0.2062 -1.0211 -1.4249 C.3 1 noname -0.0053 5 C2 -0.1823 -2.0518 -2.6493 C.3 1 noname 0.0833 6 C3 -0.9277 0.3098 -1.7466 C.3 1 noname -0.0434 7 C4 -0.7811 -1.5787 -0.0761 C.3 1 noname -0.0289 8 C5 -2.4755 0.1691 -1.7526 C.3 1 noname -0.0319 9 C6 -3.0079 -0.8848 -0.8773 C.2 1 noname -0.0800 10 C7 -2.2222 -1.6620 -0.0772 C.2 1 noname -0.0824 11 C8 0.6369 -3.1847 -2.2324 C.2 1 noname -0.0545 12 C9 -1.5277 -2.6543 -3.2046 C.3 1 noname -0.0321 13 C10 1.9270 -3.2587 -1.8740 C.2 1 noname -0.0545 14 C11 2.5707 -4.5105 -1.4297 C.3 1 noname 0.1004 15 C12 1.7650 -5.9078 -1.3807 C.3 1 noname 0.0886 16 C13 -4.4311 -1.1610 -0.9236 C.3 1 noname -0.0439 17 C14 1.2257 -6.3926 -2.7451 C.3 1 noname -0.0335 18 C15 0.5892 -5.9658 -0.3772 C.3 1 noname -0.0335 19 H1 0.8165 -0.7157 -1.1906 H 1 noname 0.0338 20 H2 -0.6486 1.0513 -0.9887 H 1 noname 0.0274 21 H3 -0.5736 0.6862 -2.7072 H 1 noname 0.0274 22 H4 -0.4572 -0.9662 0.7771 H 1 noname 0.0313 23 H5 -0.3814 -2.5763 0.1150 H 1 noname 0.0313 24 H6 -2.8861 1.1423 -1.4549 H 1 noname 0.0312 25 H7 -2.7522 -0.0374 -2.7978 H 1 noname 0.0312 26 H8 -2.6053 -2.3517 0.5239 H 1 noname 0.0575 27 H9 0.1697 -4.0285 -2.1465 H 1 noname 0.0603 28 H10 -2.0802 -3.1558 -2.3921 H 1 noname 0.0263 29 H11 -2.1876 -1.9604 -3.7354 H 1 noname 0.0263 30 H12 -1.2492 -3.4013 -3.9479 H 1 noname 0.0263 31 H13 3.4354 -4.6304 -2.1169 H 1 noname 0.0675 32 H14 2.4825 -2.4208 -1.9090 H 1 noname 0.0601 33 H15 1.3860 -1.2375 -3.5381 H 1 noname 0.2112 34 H16 -4.9847 -0.2627 -0.6503 H 1 noname 0.0276 35 H17 -4.7093 -1.4665 -1.9322 H 1 noname 0.0276 36 H18 -4.6689 -1.9615 -0.2229 H 1 noname 0.0276 37 H19 0.5294 -5.6548 -3.1435 H 1 noname 0.0260 38 H20 0.7112 -7.3447 -2.6149 H 1 noname 0.0260 39 H21 2.0562 -6.5205 -3.4393 H 1 noname 0.0260 40 H22 -0.1387 -5.1933 -0.6255 H 1 noname 0.0260 41 H23 0.1130 -6.9447 -0.4316 H 1 noname 0.0260 42 H24 0.9648 -5.8000 0.6325 H 1 noname 0.0260 43 H25 3.5878 -5.0123 0.2167 H 1 noname 0.2110 44 H26 3.3859 -7.0103 -1.6150 H 1 noname 0.2109 @BOND 1 5 1 1 2 1 33 1 3 14 2 1 4 2 43 1 5 3 15 1 6 3 44 1 7 4 5 1 8 4 6 1 9 4 7 1 10 4 19 1 11 5 11 1 12 5 12 1 13 6 8 1 14 6 20 1 15 6 21 1 16 7 10 1 17 7 22 1 18 7 23 1 19 8 9 1 20 8 24 1 21 8 25 1 22 9 10 2 23 9 16 1 24 10 26 1 25 11 13 2 26 11 27 1 27 12 28 1 28 12 29 1 29 12 30 1 30 13 14 1 31 13 32 1 32 14 15 1 33 14 31 1 34 15 17 1 35 15 18 1 36 16 34 1 37 16 35 1 38 16 36 1 39 17 37 1 40 17 38 1 41 17 39 1 42 18 40 1 43 18 41 1 44 18 42 1 @SUBSTRUCTURE 1 noname 1