@MOLECULE 76966154 48 48 1 SMALL USER_CHARGES @ATOM 1 O1 2.6625 1.2595 0.5519 O.3 1 noname -0.3425 2 O2 1.0146 4.9486 1.1051 O.3 1 noname -0.3883 3 O3 4.0284 3.8798 -0.3656 O.3 1 noname -0.3874 4 O4 0.8159 0.4048 -0.4507 O.3 1 noname -0.3664 5 O5 3.0839 0.9676 3.3279 O.3 1 noname -0.3934 6 O6 -2.0089 3.9157 -1.9706 O.2 1 noname -0.2903 7 N1 -0.2026 3.1064 -1.0391 N.3 1 noname -0.0672 8 N2 -1.5889 4.0143 1.6382 N.3 1 noname -0.3203 9 N3 -0.7314 8.8252 0.1787 N.2 1 noname -0.2644 10 N4 0.1608 10.8785 0.1797 N.3 1 noname -0.1342 11 N5 -2.0515 10.5863 -0.2311 N.3 1 noname -0.1342 12 C1 0.7898 2.8185 -0.0506 C.3 1 noname 0.0934 13 C2 1.6664 4.0840 0.1846 C.3 1 noname 0.1032 14 C3 3.1024 3.7609 0.7145 C.3 1 noname 0.1102 15 C4 3.2376 2.3329 1.3325 C.3 1 noname 0.1123 16 C5 1.6369 1.5647 -0.4164 C.3 1 noname 0.1733 17 C6 2.7069 2.2223 2.7801 C.3 1 noname 0.0722 18 C7 -1.4137 3.6934 -0.8989 C.2 1 noname 0.0487 19 C8 -2.1447 4.1650 0.2969 C.3 1 noname 0.0789 20 C9 -2.5841 5.6155 0.0869 C.3 1 noname -0.0277 21 C10 -1.3769 6.5420 0.2459 C.3 1 noname -0.0314 22 C11 -1.8163 7.9925 0.0359 C.3 1 noname 0.0419 23 C12 -0.8728 10.0851 0.0437 C.2 1 noname -0.1445 24 H1 0.2855 2.5406 0.8752 H 1 noname 0.0550 25 H2 1.7506 4.6491 -0.7475 H 1 noname 0.0647 26 H3 3.4218 4.5255 1.4314 H 1 noname 0.0656 27 H4 4.3042 2.1219 1.4100 H 1 noname 0.0657 28 H5 2.1049 1.6109 -1.4023 H 1 noname 0.0938 29 H6 0.0699 2.9084 -1.9496 H 1 noname 0.1316 30 H7 1.6201 2.3052 2.7761 H 1 noname 0.0591 31 H8 3.1302 3.0245 3.3846 H 1 noname 0.0591 32 H9 1.5667 5.7447 1.2526 H 1 noname 0.2106 33 H10 -3.1003 3.6412 0.2716 H 1 noname 0.0559 34 H11 4.0025 4.7934 -0.7191 H 1 noname 0.2106 35 H12 1.3537 -0.3682 -0.7218 H 1 noname 0.2133 36 H13 -3.3419 5.8761 0.8257 H 1 noname 0.0288 37 H14 -2.9991 5.7280 -0.9146 H 1 noname 0.0288 38 H15 -0.9619 6.4295 1.2474 H 1 noname 0.0286 39 H16 -0.6191 6.2814 -0.4929 H 1 noname 0.0286 40 H17 2.7475 0.8975 4.2456 H 1 noname 0.2101 41 H18 -2.2420 4.4002 2.3230 H 1 noname 0.1191 42 H19 -1.4361 3.0229 1.8342 H 1 noname 0.1191 43 H20 -2.5741 8.2532 0.7747 H 1 noname 0.0515 44 H21 -2.2313 8.1051 -0.9657 H 1 noname 0.0515 45 H22 -0.1177 11.7980 0.0466 H 1 noname 0.1267 46 H23 0.5302 10.7783 1.0710 H 1 noname 0.1267 47 H24 -1.9844 11.5515 -0.3001 H 1 noname 0.1267 48 H25 -2.6740 10.3551 0.4759 H 1 noname 0.1267 @BOND 1 1 15 1 2 1 16 1 3 13 2 1 4 2 32 1 5 14 3 1 6 3 34 1 7 16 4 1 8 4 35 1 9 5 17 1 10 5 40 1 11 6 18 2 12 12 7 1 13 7 18 1 14 7 29 1 15 19 8 1 16 8 41 1 17 8 42 1 18 9 22 1 19 9 23 2 20 10 23 1 21 10 45 1 22 10 46 1 23 11 23 1 24 11 47 1 25 11 48 1 26 12 13 1 27 12 16 1 28 12 24 1 29 13 14 1 30 13 25 1 31 14 15 1 32 14 26 1 33 15 17 1 34 15 27 1 35 16 28 1 36 17 30 1 37 17 31 1 38 18 19 1 39 19 20 1 40 19 33 1 41 20 21 1 42 20 36 1 43 20 37 1 44 21 22 1 45 21 38 1 46 21 39 1 47 22 43 1 48 22 44 1 @SUBSTRUCTURE 1 noname 1