@MOLECULE 118984390 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 3.4382 -0.0115 -1.9065 O.3 1 noname -0.3653 2 N1 0.1876 -1.4894 -0.2176 N.3 1 noname -0.2947 3 C1 -0.2127 -0.3085 -1.0110 C.3 1 noname 0.0127 4 C2 1.0098 -0.9304 0.8632 C.3 1 noname 0.0127 5 C3 -0.6153 0.7213 0.0603 C.3 1 noname -0.0359 6 C4 0.1321 0.2520 1.3300 C.3 1 noname -0.0359 7 C5 1.0006 0.1353 -1.8932 C.3 1 noname -0.0109 8 C6 2.4045 -0.5323 0.2510 C.3 1 noname -0.0109 9 C7 2.3303 0.3111 -1.0789 C.3 1 noname 0.0619 10 C8 -1.0021 -2.1203 0.3515 C.3 1 noname 0.0045 11 C9 -0.5876 -3.3428 1.1729 C.3 1 noname -0.0498 12 C10 -1.9371 -2.5578 -0.7778 C.3 1 noname -0.0498 13 C11 3.4552 0.8530 -3.0329 C.3 1 noname 0.1080 14 C12 4.5944 0.5213 -3.8837 C.2 1 noname -0.0404 15 C13 3.5708 2.2369 -2.5825 C.2 1 noname -0.0404 16 C14 2.5775 3.1562 -2.8995 C.2 1 noname -0.0477 17 C15 4.3867 0.1237 -5.1994 C.2 1 noname -0.0477 18 C16 4.6741 2.6353 -1.8368 C.2 1 noname -0.0477 19 C17 5.8866 0.6031 -3.3781 C.2 1 noname -0.0477 20 C18 2.6875 4.4738 -2.4707 C.2 1 noname -0.0580 21 C19 5.4713 -0.1920 -6.0094 C.2 1 noname -0.0580 22 C20 4.7841 3.9530 -1.4081 C.2 1 noname -0.0580 23 C21 6.9711 0.2874 -4.1881 C.2 1 noname -0.0580 24 C22 3.7908 4.8722 -1.7250 C.2 1 noname -0.0610 25 C23 6.7635 -0.1102 -5.5038 C.2 1 noname -0.0610 26 H1 -1.0847 -0.5642 -1.6160 H 1 noname 0.0468 27 H2 1.1988 -1.6188 1.6869 H 1 noname 0.0468 28 H3 -1.6905 0.6670 0.2307 H 1 noname 0.0283 29 H4 -0.3158 1.7162 -0.2693 H 1 noname 0.0283 30 H5 -0.5896 -0.1001 2.0672 H 1 noname 0.0283 31 H6 0.7753 1.0247 1.7511 H 1 noname 0.0283 32 H7 0.7588 1.0695 -2.4001 H 1 noname 0.0309 33 H8 1.1648 -0.6640 -2.6159 H 1 noname 0.0309 34 H9 2.9956 -1.4317 0.0783 H 1 noname 0.0309 35 H10 2.9795 0.0191 0.9949 H 1 noname 0.0309 36 H11 2.3572 1.3566 -0.7721 H 1 noname 0.0604 37 H12 -1.5183 -1.4081 0.9952 H 1 noname 0.0461 38 H13 -2.8241 -3.0282 -0.3535 H 1 noname 0.0246 39 H14 -2.2324 -1.6869 -1.3629 H 1 noname 0.0246 40 H15 -1.4209 -3.2700 -1.4215 H 1 noname 0.0246 41 H16 -1.4746 -3.8132 1.5972 H 1 noname 0.0246 42 H17 -0.0714 -4.0550 0.5291 H 1 noname 0.0246 43 H18 0.0785 -3.0312 1.9774 H 1 noname 0.0246 44 H19 2.5315 0.7309 -3.5986 H 1 noname 0.0707 45 H20 3.4385 0.0637 -5.5704 H 1 noname 0.0626 46 H21 1.7678 2.8638 -3.4467 H 1 noname 0.0626 47 H22 6.0390 0.8949 -2.4127 H 1 noname 0.0626 48 H23 5.4030 1.9608 -1.6043 H 1 noname 0.0626 49 H24 5.3189 -0.4837 -6.9748 H 1 noname 0.0622 50 H25 1.9586 5.1484 -2.7033 H 1 noname 0.0622 51 H26 5.5937 4.2453 -0.8609 H 1 noname 0.0622 52 H27 7.9194 0.3474 -3.8171 H 1 noname 0.0622 53 H28 3.8715 5.8391 -1.4104 H 1 noname 0.0622 54 H29 7.5593 -0.3419 -6.0982 H 1 noname 0.0622 @BOND 1 1 9 1 2 1 13 1 3 2 3 1 4 2 4 1 5 2 10 1 6 3 5 1 7 3 7 1 8 3 26 1 9 4 6 1 10 4 8 1 11 4 27 1 12 5 6 1 13 5 28 1 14 5 29 1 15 6 30 1 16 6 31 1 17 7 9 1 18 7 32 1 19 7 33 1 20 8 9 1 21 8 34 1 22 8 35 1 23 9 36 1 24 10 11 1 25 10 12 1 26 10 37 1 27 11 41 1 28 11 42 1 29 11 43 1 30 12 38 1 31 12 39 1 32 12 40 1 33 13 14 1 34 13 15 1 35 13 44 1 36 14 17 2 37 14 19 1 38 15 16 2 39 15 18 1 40 16 20 1 41 16 46 1 42 17 21 1 43 17 45 1 44 18 22 2 45 18 48 1 46 19 23 2 47 19 47 1 48 20 24 2 49 20 50 1 50 21 25 2 51 21 49 1 52 22 24 1 53 22 51 1 54 23 25 1 55 23 52 1 56 24 53 1 57 25 54 1 @SUBSTRUCTURE 1 noname 1