@MOLECULE 76971619 49 50 1 SMALL USER_CHARGES @ATOM 1 O1 -2.9907 -3.8226 11.5113 O.3 1 noname -0.3328 2 O2 -2.3636 -3.2228 9.3777 O.3 1 noname -0.2421 3 O3 -2.0881 -0.0903 13.0387 O.3 1 noname -0.3873 4 O4 -0.1051 -1.6433 11.4578 O.3 1 noname -0.3849 5 O5 -4.0407 -2.1610 14.1780 O.3 1 noname -0.3869 6 O6 -5.2713 -3.6339 9.7914 O.3 1 noname -0.2098 7 O7 -5.6949 -1.6516 10.6637 O.2 1 noname -0.2442 8 O8 -2.9714 -0.8979 7.8017 O.3 1 noname -0.2664 9 O9 1.9814 0.4039 6.9296 O.3 1 noname -0.3870 10 N1 3.9717 -0.8068 5.1283 N.3 1 noname -0.3168 11 C1 -2.2004 -1.4805 12.7311 C.3 1 noname 0.1139 12 C2 -1.5328 -1.7591 11.3483 C.3 1 noname 0.1338 13 C3 -3.7172 -1.8597 12.8187 C.3 1 noname 0.1186 14 C4 -1.9346 -3.1679 10.7643 C.3 1 noname 0.1929 15 C5 -4.1588 -3.0582 11.9008 C.3 1 noname 0.1743 16 C6 -5.0884 -2.7424 10.7818 C.2 1 noname 0.1515 17 C7 -1.4790 -2.7220 8.4697 C.2 1 noname 0.0280 18 C8 -1.7148 -1.4563 7.8886 C.2 1 noname 0.0324 19 C9 0.5719 -1.4989 6.9199 C.2 1 noname -0.0419 20 C10 -0.3280 -3.4645 8.1081 C.2 1 noname -0.0153 21 C11 1.6385 -0.7474 6.1628 C.3 1 noname 0.0916 22 C12 -0.6496 -0.8375 7.1952 C.2 1 noname -0.0088 23 C13 0.6796 -2.8532 7.3422 C.2 1 noname -0.0499 24 C14 2.9390 -1.5389 5.8580 C.3 1 noname 0.0253 25 C15 -3.4612 -0.0849 8.8763 C.3 1 noname 0.0424 26 C16 5.1280 -1.6761 4.9166 C.3 1 noname -0.0163 27 H1 -1.6585 -2.0324 13.5085 H 1 noname 0.0658 28 H2 -1.8124 -0.9514 10.6758 H 1 noname 0.0682 29 H3 -4.3191 -0.9734 12.5948 H 1 noname 0.0662 30 H4 -1.0788 -3.8456 10.8651 H 1 noname 0.0956 31 H5 -4.7262 -3.7721 12.5006 H 1 noname 0.0743 32 H6 -1.1415 0.1607 13.0751 H 1 noname 0.2106 33 H7 0.3048 -1.8198 10.5853 H 1 noname 0.2108 34 H8 -3.8622 -1.3767 14.7379 H 1 noname 0.2107 35 H9 -0.2059 -4.4489 8.3816 H 1 noname 0.0651 36 H10 1.1983 -0.4086 5.2176 H 1 noname 0.0665 37 H11 -0.7820 0.1285 6.8774 H 1 noname 0.0654 38 H12 1.4924 -3.4317 7.1038 H 1 noname 0.0627 39 H13 -5.7907 -3.3649 9.0098 H 1 noname 0.2214 40 H14 2.6902 -2.4521 5.3173 H 1 noname 0.0458 41 H15 3.3772 -1.8711 6.7992 H 1 noname 0.0458 42 H16 3.6017 -0.5059 4.2244 H 1 noname 0.1220 43 H17 2.3179 0.1241 7.8064 H 1 noname 0.2109 44 H18 -4.4638 0.2690 8.6363 H 1 noname 0.0535 45 H19 -3.4936 -0.6746 9.7924 H 1 noname 0.0535 46 H20 -2.7985 0.7690 9.0171 H 1 noname 0.0535 47 H21 5.8984 -1.1299 4.3722 H 1 noname 0.0391 48 H22 4.8250 -2.5495 4.3391 H 1 noname 0.0391 49 H23 5.5226 -1.9970 5.8806 H 1 noname 0.0391 @BOND 1 1 14 1 2 1 15 1 3 14 2 1 4 2 17 1 5 11 3 1 6 3 32 1 7 12 4 1 8 4 33 1 9 13 5 1 10 5 34 1 11 6 16 1 12 6 39 1 13 7 16 2 14 8 18 1 15 8 25 1 16 21 9 1 17 9 43 1 18 10 24 1 19 10 26 1 20 10 42 1 21 11 12 1 22 11 13 1 23 11 27 1 24 12 14 1 25 12 28 1 26 13 15 1 27 13 29 1 28 14 30 1 29 15 16 1 30 15 31 1 31 17 18 2 32 17 20 1 33 18 22 1 34 19 21 1 35 19 22 2 36 19 23 1 37 20 23 2 38 20 35 1 39 21 24 1 40 21 36 1 41 22 37 1 42 23 38 1 43 24 40 1 44 24 41 1 45 25 44 1 46 25 45 1 47 25 46 1 48 26 47 1 49 26 48 1 50 26 49 1 @SUBSTRUCTURE 1 noname 1