@MOLECULE DB07488 42 44 1 SMALL USER_CHARGES @ATOM 1 S1 0.0237 0.2993 -0.1830 S.3 1 noname -0.0377 2 C1 1.7766 0.0829 -0.0529 C.2 1 noname 0.0045 3 C2 -0.1952 2.0146 0.1818 C.2 1 noname 0.0612 4 N1 2.5066 -0.9859 -0.2196 N.2 1 noname -0.2215 5 N2 2.1401 1.3447 0.2691 N.3 1 noname -0.0010 6 C3 1.1680 2.3045 0.3865 C.2 1 noname -0.1048 7 C4 -1.3324 2.8113 0.2456 C.2 1 noname 0.0871 8 C5 3.8017 -0.9210 -0.0727 C.2 1 noname -0.0123 9 N3 1.5255 3.5559 0.7055 N.3 1 noname -0.1511 10 O1 -1.3664 3.7912 1.0209 O.2 1 noname -0.2898 11 C6 -2.4318 2.5184 -0.5529 C.2 1 noname -0.0278 12 C7 4.5792 -2.0594 -0.2502 C.2 1 noname -0.0063 13 C8 4.4035 0.2866 0.2614 C.2 1 noname -0.0063 14 C9 -3.5691 3.3152 -0.4892 C.2 1 noname -0.0056 15 C10 -2.3941 1.4288 -1.4151 C.2 1 noname -0.0056 16 C11 5.9587 -1.9902 -0.0938 C.2 1 noname -0.0165 17 C12 5.7830 0.3558 0.4179 C.2 1 noname -0.0165 18 C13 -4.6685 3.0223 -1.2877 C.2 1 noname -0.0164 19 C14 -3.4935 1.1359 -2.2136 C.2 1 noname -0.0164 20 C15 6.5605 -0.7826 0.2403 C.2 1 noname 0.0067 21 C16 -4.6307 1.9326 -2.1498 C.2 1 noname 0.0200 22 O2 7.9003 -0.7154 0.3923 O.3 1 noname -0.2772 23 O3 -5.6985 1.6482 -2.9253 O.3 1 noname -0.2750 24 C17 8.5027 -0.3985 -0.8540 C.3 1 noname 0.0423 25 C18 -6.5670 0.7659 -2.2299 C.3 1 noname 0.0423 26 H1 3.1144 1.5651 0.4183 H 1 noname 0.1372 27 H2 2.5013 3.7873 0.8257 H 1 noname 0.1252 28 H3 0.8192 4.2678 0.8257 H 1 noname 0.1252 29 H4 4.1073 -3.0063 -0.5122 H 1 noname 0.0646 30 H5 3.7938 1.1793 0.4006 H 1 noname 0.0646 31 H6 -3.5987 4.1696 0.1869 H 1 noname 0.0631 32 H7 -1.5023 0.8040 -1.4651 H 1 noname 0.0631 33 H8 6.5684 -2.8829 -0.2330 H 1 noname 0.0650 34 H9 6.2549 1.3028 0.6798 H 1 noname 0.0650 35 H10 -5.5603 3.6471 -1.2377 H 1 noname 0.0650 36 H11 -3.4639 0.2814 -2.8897 H 1 noname 0.0650 37 H12 8.7566 -1.3192 -1.3793 H 1 noname 0.0535 38 H13 7.8057 0.1834 -1.4569 H 1 noname 0.0535 39 H14 9.4082 0.1834 -0.6822 H 1 noname 0.0535 40 H15 -6.4361 0.8988 -1.1559 H 1 noname 0.0535 41 H16 -7.6000 0.9851 -2.4999 H 1 noname 0.0535 42 H17 -6.3315 -0.2636 -2.4999 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 5 6 1 9 6 9 1 10 7 10 2 11 7 11 1 12 8 12 2 13 8 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 2 18 14 18 1 19 15 19 2 20 16 20 2 21 17 20 1 22 18 21 2 23 19 21 1 24 20 22 1 25 21 23 1 26 22 24 1 27 23 25 1 28 5 26 1 29 9 27 1 30 9 28 1 31 12 29 1 32 13 30 1 33 14 31 1 34 15 32 1 35 16 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 24 37 1 40 24 38 1 41 24 39 1 42 25 40 1 43 25 41 1 44 25 42 1 @SUBSTRUCTURE 1 noname 1