@MOLECULE 101633776 44 44 1 SMALL USER_CHARGES @ATOM 1 O1 2.2080 3.1203 -5.9660 O.3 1 noname -0.2170 2 O2 4.0092 1.7706 -6.0462 O.2 1 noname -0.2535 3 O3 1.8294 -0.8344 -3.2087 O.3 1 noname -0.2645 4 O4 0.5955 3.5671 -1.3395 O.3 1 noname -0.3796 5 N1 1.0408 1.1312 -3.9608 N.2 1 noname -0.2287 6 C1 0.8734 0.5195 -6.4839 C.3 1 noname -0.0103 7 C2 2.1107 1.0354 -7.2185 C.3 1 noname 0.0591 8 C3 1.3901 -0.5699 -5.5350 C.3 1 noname 0.0292 9 C4 2.9430 -0.2442 -7.3798 C.3 1 noname -0.0372 10 C5 2.8213 -0.8769 -5.9937 C.3 1 noname -0.0412 11 C6 -0.0967 -0.1003 -7.4919 C.3 1 noname -0.0581 12 C7 0.1201 1.6302 -5.7492 C.3 1 noname -0.0581 13 C8 1.7042 1.5567 -8.5983 C.3 1 noname -0.0497 14 C9 2.8255 1.9936 -6.3803 C.2 1 noname 0.1382 15 C10 1.4164 -0.0640 -4.1978 C.2 1 noname 0.0197 16 C11 1.0660 1.6176 -2.6750 C.3 1 noname 0.0675 17 C12 0.5694 3.0648 -2.6674 C.3 1 noname 0.0740 18 C13 -0.8626 3.1154 -3.2038 C.3 1 noname -0.0369 19 C14 1.9245 3.5201 -0.8416 C.3 1 noname 0.0360 20 H1 0.7335 -1.4369 -5.6070 H 1 noname 0.0395 21 H2 2.4722 -0.8933 -8.1181 H 1 noname 0.0278 22 H3 3.9726 -0.0595 -7.6863 H 1 noname 0.0278 23 H4 2.9535 -1.9558 -6.0739 H 1 noname 0.0274 24 H5 3.5242 -0.3907 -5.3172 H 1 noname 0.0274 25 H6 -0.9789 -0.4682 -6.9681 H 1 noname 0.0236 26 H7 -0.3947 0.6538 -8.2203 H 1 noname 0.0236 27 H8 0.3926 -0.9280 -8.0053 H 1 noname 0.0236 28 H9 -0.7492 1.2078 -5.2452 H 1 noname 0.0236 29 H10 -0.2061 2.3837 -6.4661 H 1 noname 0.0236 30 H11 0.7790 2.0904 -5.0129 H 1 noname 0.0236 31 H12 2.5865 1.9246 -9.1221 H 1 noname 0.0241 32 H13 0.9855 2.3681 -8.4829 H 1 noname 0.0241 33 H14 1.2510 0.7489 -9.1729 H 1 noname 0.0241 34 H15 2.7296 3.9344 -5.8060 H 1 noname 0.2213 35 H16 0.4196 1.0083 -2.0433 H 1 noname 0.0542 36 H17 2.0862 1.5815 -2.2929 H 1 noname 0.0542 37 H18 1.2158 3.6740 -3.2991 H 1 noname 0.0619 38 H19 -0.8826 2.7298 -4.2231 H 1 noname 0.0257 39 H20 -1.5089 2.5062 -2.5721 H 1 noname 0.0257 40 H21 1.9445 3.9057 0.1777 H 1 noname 0.0529 41 H22 2.2783 2.4892 -0.8470 H 1 noname 0.0529 42 H23 2.5709 4.1294 -1.4733 H 1 noname 0.0529 43 H24 1.6267 -1.7703 -3.4170 H 1 noname 0.2195 44 H25 -1.2163 4.1464 -3.1984 H 1 noname 0.0257 @BOND 1 1 14 1 2 1 34 1 3 2 14 2 4 3 15 1 5 3 43 1 6 4 17 1 7 4 19 1 8 5 15 2 9 5 16 1 10 6 7 1 11 6 8 1 12 6 11 1 13 6 12 1 14 7 9 1 15 7 13 1 16 7 14 1 17 8 10 1 18 8 15 1 19 8 20 1 20 9 10 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 11 27 1 28 12 28 1 29 12 29 1 30 12 30 1 31 13 31 1 32 13 32 1 33 13 33 1 34 16 17 1 35 16 35 1 36 16 36 1 37 17 18 1 38 17 37 1 39 18 38 1 40 18 39 1 41 18 44 1 42 19 40 1 43 19 41 1 44 19 42 1 @SUBSTRUCTURE 1 noname 1