@MOLECULE 90479529 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1144 4.1176 -2.1394 O.3 1 noname 0.0000 2 O2 -0.6118 3.6078 2.1793 O.2 1 noname 0.0000 3 O3 -0.1742 5.7101 -4.1989 O.3 1 noname 0.0000 4 N1 1.7403 -0.6800 -1.6740 N.3 1 noname 0.0000 5 C1 0.4119 1.8882 -1.0397 C.3 1 noname 0.0000 6 C2 2.5390 0.4898 -1.2094 C.3 1 noname 0.0000 7 C3 1.6922 1.3871 -0.2314 C.3 1 noname 0.0000 8 C4 -0.4016 0.6559 -1.5852 C.3 1 noname 0.0000 9 C5 0.4443 -0.3969 -2.3458 C.3 1 noname 0.0000 10 C6 3.0782 1.3519 -2.4081 C.3 1 noname 0.0000 11 C7 0.8797 2.7469 -2.2061 C.2 1 noname 0.0000 12 C8 -0.6673 2.5897 -0.0984 C.3 1 noname 0.0000 13 C9 2.1624 2.4550 -2.8574 C.2 1 noname 0.0000 14 C10 1.2818 0.8137 1.0515 C.2 1 noname 0.0000 15 C11 2.5652 -1.5200 -2.5408 C.3 1 noname 0.0000 16 C12 1.3827 -1.4009 -0.4534 C.3 1 noname 0.0000 17 C13 -0.3441 2.6574 1.4129 C.2 1 noname 0.0000 18 C14 0.0852 3.8540 -2.6996 C.2 1 noname 0.0000 19 C15 0.3255 1.4220 1.7856 C.2 1 noname 0.0000 20 C16 2.6221 3.2587 -3.9509 C.2 1 noname 0.0000 21 C17 0.5538 4.6606 -3.7618 C.2 1 noname 0.0000 22 C18 1.7994 4.3500 -4.3601 C.2 1 noname 0.0000 23 C19 0.1913 6.8747 -3.4733 C.3 1 noname 0.0000 24 H1 3.4206 0.0895 -0.7089 H 1 noname 0.0000 25 H2 2.3261 2.2379 0.0553 H 1 noname 0.0000 26 H3 -1.2073 1.0086 -2.2289 H 1 noname 0.0000 27 H4 -0.7940 0.1447 -0.7060 H 1 noname 0.0000 28 H5 -0.1255 -1.3212 -2.4404 H 1 noname 0.0000 29 H6 0.6826 0.0352 -3.3177 H 1 noname 0.0000 30 H7 3.3031 0.7000 -3.2522 H 1 noname 0.0000 31 H8 4.0204 1.8316 -2.1431 H 1 noname 0.0000 32 H9 -1.6378 2.1146 -0.2415 H 1 noname 0.0000 33 H10 -0.9420 3.5666 -0.4963 H 1 noname 0.0000 34 H11 1.7048 -0.0188 1.3804 H 1 noname 0.0000 35 H12 1.9812 -2.3754 -2.8805 H 1 noname 0.0000 36 H13 2.8946 -0.9397 -3.4026 H 1 noname 0.0000 37 H14 3.4348 -1.8714 -1.9854 H 1 noname 0.0000 38 H15 0.7910 -2.2795 -0.7105 H 1 noname 0.0000 39 H16 0.8002 -0.7481 0.1967 H 1 noname 0.0000 40 H17 2.2902 -1.7126 0.0636 H 1 noname 0.0000 41 H18 0.0613 0.9959 2.6393 H 1 noname 0.0000 42 H19 3.5055 3.0578 -4.4197 H 1 noname 0.0000 43 H20 2.1263 4.9392 -5.1258 H 1 noname 0.0000 44 H21 -1.5199 4.8909 -2.5843 H 1 noname 0.0000 45 H22 -0.3965 7.7221 -3.8262 H 1 noname 0.0000 46 H23 -0.0001 6.7166 -2.4120 H 1 noname 0.0000 47 H24 1.2511 7.0795 -3.6248 H 1 noname 0.0000 @BOND 1 1 18 1 2 1 44 1 3 2 17 2 4 3 21 1 5 3 23 1 6 4 6 1 7 4 9 1 8 4 15 1 9 4 16 1 10 5 7 1 11 5 8 1 12 5 11 1 13 5 12 1 14 6 7 1 15 6 10 1 16 6 24 1 17 7 14 1 18 7 25 1 19 8 9 1 20 8 26 1 21 8 27 1 22 9 28 1 23 9 29 1 24 10 13 1 25 10 30 1 26 10 31 1 27 11 13 2 28 11 18 1 29 12 17 1 30 12 32 1 31 12 33 1 32 13 20 1 33 14 19 2 34 14 34 1 35 15 35 1 36 15 36 1 37 15 37 1 38 16 38 1 39 16 39 1 40 16 40 1 41 17 19 1 42 18 21 2 43 19 41 1 44 20 22 2 45 20 42 1 46 21 22 1 47 22 43 1 48 23 45 1 49 23 46 1 50 23 47 1 @SUBSTRUCTURE 1 noname 1