@MOLECULE 71587362 40 42 1 SMALL USER_CHARGES @ATOM 1 O1 -5.4255 -1.7435 0.9941 O.3 1 noname -0.3409 2 O2 -6.9940 -1.9685 -0.6631 O.3 1 noname -0.2409 3 O3 -7.7269 1.1023 3.0583 O.3 1 noname -0.3873 4 O4 -5.5592 -0.6895 4.1985 O.3 1 noname -0.3874 5 O5 -7.2672 1.2965 0.1764 O.3 1 noname -0.3849 6 O6 -6.5229 -4.3227 1.4378 O.3 1 noname -0.3934 7 O7 -7.8264 0.1498 -4.8962 O.3 1 noname -0.1517 8 O8 -9.6553 -1.9579 -0.0907 O.3 1 noname -0.2762 9 O9 -8.2566 1.1740 -6.8852 O.2 1 noname -0.2570 10 C1 -6.7477 0.3534 2.3536 C.3 1 noname 0.1134 11 C2 -6.4475 -0.9624 3.1249 C.3 1 noname 0.1112 12 C3 -7.2463 0.0798 0.9082 C.3 1 noname 0.1338 13 C4 -5.9154 -2.1596 2.3083 C.3 1 noname 0.1124 14 C5 -6.3320 -0.9728 0.1566 C.3 1 noname 0.1924 15 C6 -7.0299 -3.1932 2.1334 C.3 1 noname 0.0722 16 C7 -7.8501 -1.4757 -1.5967 C.2 1 noname 0.0370 17 C8 -7.3362 -1.0142 -2.8341 C.2 1 noname 0.0249 18 C9 -9.2254 -1.3863 -1.2356 C.2 1 noname 0.0278 19 C10 -8.2449 -0.3349 -3.6771 C.2 1 noname 0.0113 20 C11 -9.6253 -0.1689 -3.2804 C.2 1 noname -0.0034 21 C12 -10.1402 -0.7066 -2.0631 C.2 1 noname -0.0006 22 C13 -10.4957 0.4875 -4.1741 C.2 1 noname 0.0050 23 C14 -10.0399 0.9525 -5.4353 C.2 1 noname 0.0663 24 C15 -8.6815 0.7715 -5.7807 C.2 1 noname 0.1109 25 H1 -5.8316 0.9416 2.2998 H 1 noname 0.0658 26 H2 -7.3976 -1.3031 3.5364 H 1 noname 0.0657 27 H3 -8.2379 -0.3648 0.9933 H 1 noname 0.0682 28 H4 -5.1323 -2.6795 2.8601 H 1 noname 0.0657 29 H5 -5.6978 -0.3637 -0.4835 H 1 noname 0.0956 30 H6 -7.8479 -2.7526 1.5634 H 1 noname 0.0591 31 H7 -7.3949 -3.5032 3.1125 H 1 noname 0.0591 32 H8 -7.3916 1.3177 3.9536 H 1 noname 0.2106 33 H9 -5.9714 -0.0410 4.8068 H 1 noname 0.2106 34 H10 -7.8708 1.9315 0.6155 H 1 noname 0.2108 35 H11 -7.2368 -4.9847 1.3258 H 1 noname 0.2101 36 H12 -6.3634 -1.1641 -3.1018 H 1 noname 0.0679 37 H13 -11.1216 -0.6039 -1.8050 H 1 noname 0.0658 38 H14 -11.4703 0.6309 -3.9098 H 1 noname 0.0632 39 H15 -10.6184 -1.8061 0.0087 H 1 noname 0.2183 40 H16 -10.6825 1.4100 -6.0819 H 1 noname 0.0686 @BOND 1 1 13 1 2 1 14 1 3 14 2 1 4 2 16 1 5 10 3 1 6 3 32 1 7 11 4 1 8 4 33 1 9 12 5 1 10 5 34 1 11 6 15 1 12 6 35 1 13 7 19 1 14 7 24 1 15 8 18 1 16 8 39 1 17 9 24 2 18 10 11 1 19 10 12 1 20 10 25 1 21 11 13 1 22 11 26 1 23 12 14 1 24 12 27 1 25 13 15 1 26 13 28 1 27 14 29 1 28 15 30 1 29 15 31 1 30 16 17 1 31 16 18 2 32 17 19 2 33 17 36 1 34 18 21 1 35 19 20 1 36 20 21 2 37 20 22 1 38 21 37 1 39 22 23 2 40 22 38 1 41 23 24 1 42 23 40 1 @SUBSTRUCTURE 1 noname 1