@MOLECULE 91800189 41 42 1 SMALL USER_CHARGES @ATOM 1 O1 3.1921 -0.1186 -2.2396 O.3 1 noname -0.2631 2 O2 6.6198 -0.8073 -3.2787 O.3 1 noname -0.3892 3 O3 2.3379 3.8445 -0.4978 O.3 1 noname -0.2019 4 O4 3.8996 2.0199 -0.2516 O.2 1 noname -0.2546 5 N1 6.6869 -1.8398 -0.6367 N.3 1 noname -0.3093 6 C1 6.9629 -1.6940 0.7915 C.3 1 noname 0.0099 7 C2 5.7073 -0.8357 -1.0488 C.3 1 noname 0.0241 8 C3 5.4185 -0.9883 -2.5435 C.3 1 noname 0.0904 9 C4 7.9880 -2.7448 1.2228 C.3 1 noname -0.0474 10 C5 7.5210 -0.2955 1.0630 C.3 1 noname -0.0474 11 C6 5.6685 -1.8891 1.5836 C.3 1 noname -0.0474 12 C7 4.3934 0.0625 -2.9748 C.3 1 noname 0.0806 13 C8 2.1940 2.0774 -1.9760 C.2 1 noname 0.0340 14 C9 2.2876 0.8086 -2.6201 C.2 1 noname 0.0521 15 C10 1.2778 3.0585 -2.3843 C.2 1 noname 0.0183 16 C11 1.4410 4.2442 -1.5549 C.3 1 noname 0.0827 17 C12 1.3707 0.5729 -3.6909 C.2 1 noname -0.0128 18 C13 0.3542 2.8352 -3.4452 C.2 1 noname -0.0430 19 C14 2.9398 2.5752 -0.8287 C.2 1 noname 0.1020 20 C15 0.4176 1.5655 -4.0943 C.2 1 noname -0.0248 21 H1 4.7852 -0.9747 -0.4845 H 1 noname 0.0455 22 H2 6.1050 0.1606 -0.8554 H 1 noname 0.0455 23 H3 6.3140 -2.7739 -0.8180 H 1 noname 0.1228 24 H4 5.0209 -1.9846 -2.7369 H 1 noname 0.0638 25 H5 5.8742 -1.7804 2.6485 H 1 noname 0.0249 26 H6 4.9382 -1.1405 1.2764 H 1 noname 0.0249 27 H7 5.2708 -2.8854 1.3903 H 1 noname 0.0249 28 H8 7.7268 -0.1868 2.1278 H 1 noname 0.0249 29 H9 6.7907 0.4531 0.7557 H 1 noname 0.0249 30 H10 8.4432 -0.1565 0.4987 H 1 noname 0.0249 31 H11 8.1937 -2.6361 2.2876 H 1 noname 0.0249 32 H12 7.5903 -3.7411 1.0294 H 1 noname 0.0249 33 H13 8.9101 -2.6058 0.6585 H 1 noname 0.0249 34 H14 4.1876 -0.0463 -4.0396 H 1 noname 0.0599 35 H15 4.7910 1.0588 -2.7814 H 1 noname 0.0599 36 H16 0.4780 4.5241 -1.1278 H 1 noname 0.0625 37 H17 1.7714 5.1138 -2.1229 H 1 noname 0.0625 38 H18 6.4348 -0.9050 -4.2361 H 1 noname 0.2106 39 H19 1.3949 -0.3222 -4.1794 H 1 noname 0.0650 40 H20 -0.3194 3.5474 -3.7271 H 1 noname 0.0626 41 H21 -0.2263 1.3607 -4.8585 H 1 noname 0.0623 @BOND 1 1 12 1 2 1 14 1 3 8 2 1 4 2 38 1 5 3 16 1 6 3 19 1 7 4 19 2 8 5 6 1 9 5 7 1 10 5 23 1 11 6 9 1 12 6 10 1 13 6 11 1 14 7 8 1 15 7 21 1 16 7 22 1 17 8 12 1 18 8 24 1 19 9 31 1 20 9 32 1 21 9 33 1 22 10 28 1 23 10 29 1 24 10 30 1 25 11 25 1 26 11 26 1 27 11 27 1 28 12 34 1 29 12 35 1 30 13 14 1 31 13 15 2 32 13 19 1 33 14 17 2 34 15 16 1 35 15 18 1 36 16 36 1 37 16 37 1 38 17 20 1 39 17 39 1 40 18 20 2 41 18 40 1 42 20 41 1 @SUBSTRUCTURE 1 noname 1