@MOLECULE DB01580 42 42 1 SMALL USER_CHARGES @ATOM 1 O1 -2.2616 1.0611 -2.5215 O.3 1 noname -0.2621 2 C1 -2.6315 0.8251 -3.7982 C.2 1 noname 0.0254 3 C2 -1.2904 2.0967 -2.4938 C.3 1 noname 0.0714 4 C3 -1.9457 -0.1154 -4.5579 C.2 1 noname 0.0255 5 C4 -3.6982 1.5226 -4.3530 C.2 1 noname -0.0221 6 C5 -0.8986 2.3467 -1.1414 C.2 1 noname -0.0778 7 O2 -0.9098 -0.7929 -4.0190 O.3 1 noname -0.2631 8 C6 -2.3266 -0.3585 -5.8724 C.2 1 noname -0.0222 9 C7 -4.0790 1.2796 -5.6675 C.2 1 noname -0.0635 10 C8 0.3717 2.1942 -0.7781 C.2 1 noname -0.0886 11 C9 -1.3881 -1.9832 -3.4101 C.3 1 noname 0.0807 12 C10 -3.3933 0.3391 -6.4272 C.2 1 noname -0.0635 13 C11 -0.2140 -2.7510 -2.7994 C.3 1 noname 0.0904 14 O3 -0.6923 -3.9413 -2.1905 O.3 1 noname -0.3892 15 C12 0.7889 -3.1078 -3.8984 C.3 1 noname 0.0239 16 N1 1.9108 -3.8414 -3.3148 N.3 1 noname -0.3118 17 C13 2.8691 -4.1824 -4.3649 C.3 1 noname 0.0012 18 C14 4.0432 -4.9502 -3.7542 C.3 1 noname -0.0500 19 C15 2.1826 -5.0539 -5.4185 C.3 1 noname -0.0500 20 H1 -0.4114 1.7146 -3.0129 H 1 noname 0.0617 21 H2 -1.7856 2.9991 -2.8522 H 1 noname 0.0617 22 H3 -4.2359 2.2602 -3.7572 H 1 noname 0.0651 23 H4 -1.5911 2.6641 -0.3618 H 1 noname 0.0593 24 H5 -1.7888 -1.0960 -6.4681 H 1 noname 0.0651 25 H6 -4.9155 1.8266 -6.1026 H 1 noname 0.0623 26 H7 0.7797 1.1944 -0.6292 H 1 noname 0.0535 27 H8 1.0048 3.0689 -0.6292 H 1 noname 0.0535 28 H9 -2.0357 -1.6542 -2.5974 H 1 noname 0.0599 29 H10 -1.7966 -2.5823 -4.2240 H 1 noname 0.0599 30 H11 -3.6919 0.1485 -7.4580 H 1 noname 0.0623 31 H12 0.2589 -2.1836 -1.9979 H 1 noname 0.0638 32 H13 -0.6554 -3.8494 -1.2356 H 1 noname 0.2106 33 H14 0.2973 -3.8028 -4.5791 H 1 noname 0.0455 34 H15 1.2055 -2.1751 -4.2787 H 1 noname 0.0455 35 H16 2.0086 -4.0764 -2.3374 H 1 noname 0.1225 36 H17 3.2093 -3.2443 -4.8036 H 1 noname 0.0459 37 H18 3.9787 -4.9080 -2.6670 H 1 noname 0.0246 38 H19 4.0066 -5.9896 -4.0803 H 1 noname 0.0246 39 H20 4.9808 -4.4999 -4.0803 H 1 noname 0.0246 40 H21 1.5817 -5.8168 -4.9236 H 1 noname 0.0246 41 H22 1.5394 -4.4322 -6.0413 H 1 noname 0.0246 42 H23 2.9377 -5.5336 -6.0413 H 1 noname 0.0246 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 2 9 6 10 2 10 7 11 1 11 8 12 2 12 9 12 1 13 11 13 1 14 13 14 1 15 13 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 17 19 1 20 3 20 1 21 3 21 1 22 5 22 1 23 6 23 1 24 8 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 11 28 1 29 11 29 1 30 12 30 1 31 13 31 1 32 14 32 1 33 15 33 1 34 15 34 1 35 16 35 1 36 17 36 1 37 18 37 1 38 18 38 1 39 18 39 1 40 19 40 1 41 19 41 1 42 19 42 1 @SUBSTRUCTURE 1 noname 1