@MOLECULE 50343765 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 1.8818 -1.3571 -0.0334 O.2 1 noname -0.2519 2 C1 1.2196 -0.3250 -0.2757 C.2 1 noname 0.1106 3 O2 1.3371 0.5429 -1.4241 O.3 1 noname -0.1949 4 C2 0.1627 0.2612 0.5405 C.2 1 noname 0.0483 5 C3 0.2703 1.5134 -1.3993 C.3 1 noname 0.1155 6 C4 -0.3914 -0.0485 1.8099 C.2 1 noname 0.0958 7 C5 -0.4126 1.3208 -0.1311 C.2 1 noname 0.0826 8 C6 0.8623 2.9233 -1.4507 C.3 1 noname -0.0296 9 C7 -0.6802 1.4329 -2.5955 C.3 1 noname -0.0296 10 N1 -1.4332 0.6982 2.2994 N.2 1 noname -0.2175 11 N2 -0.0078 -1.1144 2.5439 N.3 1 noname -0.0802 12 N3 -1.4638 2.0191 0.3819 N.2 1 noname -0.2299 13 C8 -1.9912 1.7277 1.6078 C.2 1 noname 0.0926 14 C9 1.1189 -1.0600 3.4532 C.3 1 noname 0.0282 15 C10 -0.8913 -2.2504 2.5032 C.3 1 noname 0.0282 16 C11 -3.0559 2.4544 2.1277 C.2 1 noname -0.0183 17 C12 0.8182 -1.7832 4.8212 C.3 1 noname 0.0599 18 C13 -1.4699 -2.4658 3.9381 C.3 1 noname 0.0599 19 C14 -3.6054 3.5015 1.3970 C.2 1 noname -0.0107 20 C15 -3.5713 2.1342 3.3783 C.2 1 noname -0.0107 21 O3 -0.5652 -2.2197 5.0682 O.3 1 noname -0.3786 22 C16 -4.6701 4.2283 1.9169 C.2 1 noname -0.0221 23 C17 -4.6360 2.8609 3.8982 C.2 1 noname -0.0221 24 C18 -5.1854 3.9080 3.1675 C.2 1 noname -0.0022 25 N4 -6.2118 4.6086 3.6687 N.3 1 noname -0.1342 26 C19 -7.1122 5.1609 2.8441 C.2 1 noname 0.0382 27 O4 -8.0696 5.8144 3.3116 O.2 1 noname -0.2747 28 N5 -6.9861 5.0125 1.5183 N.3 1 noname -0.0587 29 C20 -7.9335 5.5936 0.6506 C.3 1 noname 0.0011 30 C21 -7.5599 5.2761 -0.7987 C.3 1 noname -0.0521 31 H1 1.0163 3.2900 -0.4359 H 1 noname 0.0264 32 H2 1.8168 2.8977 -1.9765 H 1 noname 0.0264 33 H3 0.1756 3.5868 -1.9765 H 1 noname 0.0264 34 H4 -0.8723 0.3875 -2.8372 H 1 noname 0.0264 35 H5 -1.6195 1.9269 -2.3471 H 1 noname 0.0264 36 H6 -0.2260 1.9269 -3.4544 H 1 noname 0.0264 37 H7 1.9065 -1.6195 2.9486 H 1 noname 0.0459 38 H8 1.2525 0.0015 3.6619 H 1 noname 0.0459 39 H9 -1.7090 -1.9645 1.8415 H 1 noname 0.0459 40 H10 -0.2619 -3.1047 2.2539 H 1 noname 0.0459 41 H11 1.3825 -2.7157 4.8081 H 1 noname 0.0580 42 H12 0.9986 -1.0480 5.6054 H 1 noname 0.0580 43 H13 -2.2563 -1.7221 4.0674 H 1 noname 0.0580 44 H14 -1.7049 -3.5271 4.0189 H 1 noname 0.0580 45 H15 -3.2013 3.7527 0.4163 H 1 noname 0.0630 46 H16 -3.1404 1.3131 3.9513 H 1 noname 0.0630 47 H17 -5.1009 5.0493 1.3439 H 1 noname 0.0639 48 H18 -5.0401 2.6098 4.8789 H 1 noname 0.0639 49 H19 -6.3068 4.7204 4.6680 H 1 noname 0.1384 50 H20 -6.1984 4.4772 1.1821 H 1 noname 0.1323 51 H21 -8.8757 5.0939 0.8759 H 1 noname 0.0430 52 H22 -7.8382 6.6693 0.7982 H 1 noname 0.0430 53 H23 -7.5244 4.1954 -0.9364 H 1 noname 0.0243 54 H24 -8.3064 5.7034 -1.4683 H 1 noname 0.0243 55 H25 -6.5828 5.7034 -1.0240 H 1 noname 0.0243 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 5 7 1 10 6 10 1 11 6 11 1 12 7 12 2 13 10 13 2 14 11 14 1 15 11 15 1 16 12 13 1 17 13 16 1 18 14 17 1 19 15 18 1 20 16 19 2 21 16 20 1 22 17 21 1 23 18 21 1 24 19 22 1 25 20 23 2 26 22 24 2 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 2 31 26 28 1 32 28 29 1 33 29 30 1 34 8 31 1 35 8 32 1 36 8 33 1 37 9 34 1 38 9 35 1 39 9 36 1 40 14 37 1 41 14 38 1 42 15 39 1 43 15 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 20 46 1 50 22 47 1 51 23 48 1 52 25 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 30 53 1 57 30 54 1 58 30 55 1 @SUBSTRUCTURE 1 noname 1