@MOLECULE 72941973 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 -4.9689 4.6378 -4.5882 O.3 1 noname -0.2672 2 O2 -7.0995 -6.8297 -3.0343 O.3 1 noname -0.2631 3 O3 -4.0424 6.5366 -2.8198 O.3 1 noname -0.2763 4 O4 -5.6145 -9.1772 -2.6203 O.2 1 noname -0.2877 5 N1 -0.7018 -1.0396 -0.3066 N.3 1 noname -0.0162 6 N2 -0.7080 -2.3400 -0.3689 N.3 1 noname -0.0808 7 C1 -1.8179 -0.5916 -0.8586 C.2 1 noname -0.0620 8 C2 -1.8706 -2.7111 -0.8903 C.2 1 noname -0.0812 9 C3 -2.5651 -1.6156 -1.2042 C.2 1 noname -0.0259 10 C4 0.2661 -0.2447 0.2028 C.2 1 noname -0.0229 11 C5 -2.1176 0.6967 -1.0475 C.2 1 noname -0.0360 12 C6 -2.3060 -3.9653 -1.0521 C.2 1 noname -0.0402 13 C7 1.2149 0.3284 -0.7164 C.2 1 noname -0.0514 14 C8 0.1700 0.1933 1.5721 C.2 1 noname -0.0514 15 C9 -2.8542 1.2006 -2.0362 C.2 1 noname -0.0407 16 C10 -3.1141 2.5403 -2.1694 C.2 1 noname -0.0480 17 C11 -3.5274 -4.2900 -1.5351 C.2 1 noname -0.0384 18 C12 2.0354 1.4080 -0.2787 C.2 1 noname -0.0606 19 C13 0.9961 1.2727 2.0085 C.2 1 noname -0.0606 20 C14 -3.9745 -5.4858 -1.9554 C.2 1 noname -0.0255 21 C15 1.8987 1.8707 1.0696 C.2 1 noname -0.0810 22 C16 -3.9066 2.8971 -3.3060 C.2 1 noname -0.0126 23 C17 -2.6331 3.5410 -1.2409 C.2 1 noname -0.0535 24 C18 -4.2235 4.2663 -3.5257 C.2 1 noname 0.0261 25 C19 -5.2882 -5.5882 -2.3602 C.2 1 noname 0.0129 26 C20 -3.1744 -6.5976 -1.9506 C.2 1 noname -0.0179 27 C21 -2.9489 4.9100 -1.4595 C.2 1 noname -0.0212 28 C22 -3.7389 5.2392 -2.6023 C.2 1 noname 0.0230 29 C23 -5.8436 -6.7863 -2.6301 C.2 1 noname 0.0338 30 C24 -3.6841 -7.8226 -2.1797 C.2 1 noname 0.0390 31 C25 -5.0997 -8.0456 -2.4900 C.2 1 noname 0.0923 32 C26 -6.3427 4.6279 -4.2292 C.3 1 noname 0.0424 33 C27 -7.1438 -6.7470 -4.4512 C.3 1 noname 0.0425 34 H1 -0.6227 -2.7069 0.5250 H 1 noname 0.1485 35 H2 -3.4648 -1.5814 -1.6158 H 1 noname 0.0657 36 H3 -1.7565 1.3402 -0.3875 H 1 noname 0.0640 37 H4 -1.6954 -4.7034 -0.8023 H 1 noname 0.0639 38 H5 1.2983 -0.0331 -1.6665 H 1 noname 0.0639 39 H6 -0.4766 -0.2598 2.2179 H 1 noname 0.0639 40 H7 -3.2321 0.5782 -2.7069 H 1 noname 0.0629 41 H8 -4.1795 -3.5468 -1.5858 H 1 noname 0.0629 42 H9 2.7062 1.8423 -0.9127 H 1 noname 0.0623 43 H10 0.9450 1.6115 2.9693 H 1 noname 0.0623 44 H11 2.4682 2.6600 1.3749 H 1 noname 0.0622 45 H12 -4.2397 2.1795 -3.9499 H 1 noname 0.0657 46 H13 -2.0713 3.2660 -0.4352 H 1 noname 0.0629 47 H14 -5.8334 -4.7672 -2.4544 H 1 noname 0.0657 48 H15 -2.2050 -6.4988 -1.7756 H 1 noname 0.0630 49 H16 -2.6214 5.6341 -0.8201 H 1 noname 0.0651 50 H17 -3.0784 -8.6045 -2.1370 H 1 noname 0.0664 51 H18 -3.6470 7.0876 -2.1123 H 1 noname 0.2183 52 H19 -6.9446 4.9279 -5.0871 H 1 noname 0.0535 53 H20 -6.6296 3.6236 -3.9174 H 1 noname 0.0535 54 H21 -6.5086 5.3247 -3.4076 H 1 noname 0.0535 55 H22 -8.1808 -6.7829 -4.7850 H 1 noname 0.0535 56 H23 -6.6901 -5.8102 -4.7749 H 1 noname 0.0535 57 H24 -6.5944 -7.5844 -4.8814 H 1 noname 0.0535 @BOND 1 1 24 1 2 1 32 1 3 2 29 1 4 2 33 1 5 3 28 1 6 3 51 1 7 4 31 2 8 5 6 1 9 5 7 1 10 5 10 1 11 6 8 1 12 6 34 1 13 7 9 2 14 7 11 1 15 8 9 1 16 8 12 2 17 9 35 1 18 10 13 2 19 10 14 1 20 11 15 2 21 11 36 1 22 12 17 1 23 12 37 1 24 13 18 1 25 13 38 1 26 14 19 2 27 14 39 1 28 15 16 1 29 15 40 1 30 16 22 2 31 16 23 1 32 17 20 2 33 17 41 1 34 18 21 2 35 18 42 1 36 19 21 1 37 19 43 1 38 20 25 1 39 20 26 1 40 21 44 1 41 22 24 1 42 22 45 1 43 23 27 2 44 23 46 1 45 24 28 2 46 25 29 2 47 25 47 1 48 26 30 2 49 26 48 1 50 27 28 1 51 27 49 1 52 29 31 1 53 30 31 1 54 30 50 1 55 32 52 1 56 32 53 1 57 32 54 1 58 33 55 1 59 33 56 1 60 33 57 1 @SUBSTRUCTURE 1 noname 1