@MOLECULE DB01246 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 0.6796 -1.4437 -0.3872 S.3 1 noname -0.0979 2 C1 2.4028 -1.3924 -0.0301 C.2 1 noname -0.0261 3 C2 0.0598 0.1544 -0.0103 C.2 1 noname -0.0261 4 C3 3.0322 -0.1310 0.2573 C.2 1 noname -0.0055 5 C4 3.1451 -2.6088 0.0006 C.2 1 noname -0.0369 6 C5 0.9871 1.1964 0.3288 C.2 1 noname -0.0055 7 C6 -1.3213 0.4289 -0.2057 C.2 1 noname -0.0369 8 N1 2.3284 1.0216 0.3723 N.3 1 noname -0.0083 9 C7 4.4315 -0.0622 0.5203 C.2 1 noname -0.0516 10 C8 4.5399 -2.5302 0.2946 C.2 1 noname -0.0769 11 C9 0.5228 2.5299 0.5176 C.2 1 noname -0.0516 12 C10 -1.7726 1.7823 -0.0591 C.2 1 noname -0.0769 13 C11 2.9590 2.0343 -0.3793 C.3 1 noname 0.0120 14 C12 5.1747 -1.2780 0.5384 C.2 1 noname -0.0585 15 C13 -0.8592 2.8202 0.3098 C.2 1 noname -0.0585 16 C14 3.0170 1.6168 -1.8500 C.3 1 noname -0.0178 17 C15 3.7013 2.7157 -2.6655 C.3 1 noname 0.0014 18 C16 1.5963 1.4014 -2.3755 C.3 1 noname -0.0600 19 N2 5.0588 2.9215 -2.1634 N.3 1 noname -0.3090 20 C17 5.7127 3.9716 -2.9427 C.3 1 noname -0.0136 21 C18 5.8180 1.6783 -2.2875 C.3 1 noname -0.0136 22 H1 2.6625 -3.5665 -0.1942 H 1 noname 0.0635 23 H2 -2.0133 -0.3739 -0.4602 H 1 noname 0.0635 24 H3 4.9202 0.8949 0.7027 H 1 noname 0.0639 25 H4 5.1320 -3.4446 0.3337 H 1 noname 0.0623 26 H5 1.2150 3.3168 0.8169 H 1 noname 0.0639 27 H6 -2.8214 2.0248 -0.2300 H 1 noname 0.0623 28 H7 2.3056 2.9030 -0.2982 H 1 noname 0.0442 29 H8 3.9794 2.0826 0.0008 H 1 noname 0.0442 30 H9 6.2452 -1.2497 0.7419 H 1 noname 0.0623 31 H10 -1.2196 3.8414 0.4336 H 1 noname 0.0623 32 H11 3.5830 0.6899 -1.9425 H 1 noname 0.0326 33 H12 3.8111 2.3480 -3.6858 H 1 noname 0.0433 34 H13 3.1669 3.6467 -2.4763 H 1 noname 0.0433 35 H14 0.9100 1.2974 -1.5351 H 1 noname 0.0234 36 H15 1.3000 2.2567 -2.9829 H 1 noname 0.0234 37 H16 1.5668 0.4968 -2.9829 H 1 noname 0.0234 38 H17 6.1647 4.6976 -2.2668 H 1 noname 0.0394 39 H18 6.4859 3.5297 -3.5711 H 1 noname 0.0394 40 H19 4.9749 4.4705 -3.5711 H 1 noname 0.0394 41 H20 6.0521 1.2949 -1.2943 H 1 noname 0.0394 42 H21 5.2244 0.9427 -2.8303 H 1 noname 0.0394 43 H22 6.7435 1.8703 -2.8303 H 1 noname 0.0394 @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 4 9 1 9 5 10 2 10 6 11 1 11 6 8 1 12 7 12 2 13 8 13 1 14 9 14 2 15 10 14 1 16 11 15 2 17 12 15 1 18 13 16 1 19 16 17 1 20 16 18 1 21 17 19 1 22 19 20 1 23 19 21 1 24 5 22 1 25 7 23 1 26 9 24 1 27 10 25 1 28 11 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 14 30 1 33 15 31 1 34 16 32 1 35 17 33 1 36 17 34 1 37 18 35 1 38 18 36 1 39 18 37 1 40 20 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 21 43 1 @SUBSTRUCTURE 1 noname 1