@MOLECULE 76956748 46 46 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3263 -4.8023 1.3760 O.3 1 noname 0.0000 2 O2 -2.4528 -6.6261 0.6855 O.2 1 noname 0.0000 3 O3 -9.3964 -4.8799 -0.0155 O.3 1 noname 0.0000 4 O4 -6.6863 -1.1090 -0.9948 O.3 1 noname 0.0000 5 O5 -9.1655 -2.2480 -0.7418 O.3 1 noname 0.0000 6 N1 2.3533 -5.0193 1.3609 N.3 1 noname 0.0000 7 C1 1.0389 -4.4771 1.7013 C.3 1 noname 0.0000 8 C2 3.3935 -4.2053 1.9877 C.3 1 noname 0.0000 9 C3 2.4532 -6.3952 1.8451 C.3 1 noname 0.0000 10 C4 2.5275 -4.9996 -0.0906 C.3 1 noname 0.0000 11 C5 -0.0497 -5.3289 1.0454 C.3 1 noname 0.0000 12 C6 -2.4438 -5.3957 0.9053 C.2 1 noname 0.0000 13 C7 -3.5597 -4.6547 0.6704 C.2 1 noname 0.0000 14 C8 -4.6607 -5.2392 0.2066 C.2 1 noname 0.0000 15 C9 -5.7766 -4.4982 -0.0283 C.2 1 noname 0.0000 16 C10 -5.6595 -3.1631 -0.3968 C.2 1 noname 0.0000 17 C11 -7.0343 -5.0761 0.1000 C.2 1 noname 0.0000 18 C12 -8.1749 -4.3187 -0.1402 C.2 1 noname 0.0000 19 C13 -6.8001 -2.4058 -0.6369 C.2 1 noname 0.0000 20 C14 -8.0577 -2.9836 -0.5086 C.2 1 noname 0.0000 21 C15 -9.7914 -5.4354 -1.2613 C.3 1 noname 0.0000 22 C16 -6.6131 -1.0131 -2.4096 C.3 1 noname 0.0000 23 H1 0.9090 -4.4918 2.7835 H 1 noname 0.0000 24 H2 0.9644 -3.4513 1.3403 H 1 noname 0.0000 25 H3 4.3734 -4.6096 1.7338 H 1 noname 0.0000 26 H4 3.2636 -4.2200 3.0698 H 1 noname 0.0000 27 H5 3.3190 -3.1795 1.6267 H 1 noname 0.0000 28 H6 3.4331 -6.7994 1.5913 H 1 noname 0.0000 29 H7 1.6777 -7.0020 1.3778 H 1 noname 0.0000 30 H8 2.3233 -6.4098 2.9272 H 1 noname 0.0000 31 H9 3.5075 -5.4039 -0.3444 H 1 noname 0.0000 32 H10 1.7520 -5.6065 -0.5579 H 1 noname 0.0000 33 H11 2.4530 -3.9738 -0.4516 H 1 noname 0.0000 34 H12 0.0248 -6.3547 1.4064 H 1 noname 0.0000 35 H13 0.0802 -5.3142 -0.0368 H 1 noname 0.0000 36 H14 -3.5525 -3.6801 0.8445 H 1 noname 0.0000 37 H15 -4.6679 -6.2138 0.0325 H 1 noname 0.0000 38 H16 -4.7366 -2.7391 -0.4909 H 1 noname 0.0000 39 H17 -7.1203 -6.0558 0.3704 H 1 noname 0.0000 40 H18 -9.9611 -2.8042 -0.6076 H 1 noname 0.0000 41 H19 -10.7776 -5.8885 -1.1606 H 1 noname 0.0000 42 H20 -9.8282 -4.6485 -2.0146 H 1 noname 0.0000 43 H21 -9.0715 -6.1956 -1.5647 H 1 noname 0.0000 44 H22 -6.5213 0.0339 -2.6985 H 1 noname 0.0000 45 H23 -7.5175 -1.4334 -2.8495 H 1 noname 0.0000 46 H24 -5.7444 -1.5662 -2.7668 H 1 noname 0.0000 @BOND 1 1 11 1 2 1 12 1 3 2 12 2 4 3 18 1 5 3 21 1 6 4 19 1 7 4 22 1 8 5 20 1 9 5 40 1 10 6 7 1 11 6 8 1 12 6 9 1 13 6 10 1 14 7 11 1 15 7 23 1 16 7 24 1 17 8 25 1 18 8 26 1 19 8 27 1 20 9 28 1 21 9 29 1 22 9 30 1 23 10 31 1 24 10 32 1 25 10 33 1 26 11 34 1 27 11 35 1 28 12 13 1 29 13 14 2 30 13 36 1 31 14 15 1 32 14 37 1 33 15 16 2 34 15 17 1 35 16 19 1 36 16 38 1 37 17 18 2 38 17 39 1 39 18 20 1 40 19 20 2 41 21 41 1 42 21 42 1 43 21 43 1 44 22 44 1 45 22 45 1 46 22 46 1 @SUBSTRUCTURE 1 noname 1