@MOLECULE DB07199 62 64 1 SMALL USER_CHARGES @ATOM 1 S1 1.5076 0.6495 -0.8197 S.3 1 noname -0.1709 2 C1 0.2860 0.1404 0.3394 C.2 1 noname 0.0818 3 C2 1.6632 2.3253 -0.3044 C.2 1 noname 0.0534 4 N1 0.0696 1.2247 1.1197 N.2 1 noname -0.2116 5 C3 -0.2409 -1.2286 0.2532 C.3 1 noname 0.0826 6 C4 0.7779 2.3559 0.7882 C.2 1 noname 0.0341 7 N2 -0.9551 -1.5005 -0.9920 N.3 1 noname -0.0495 8 C5 -1.0613 -1.9398 1.3209 C.3 1 noname 0.0697 9 C6 -1.3266 -0.6489 -1.9575 C.2 1 noname 0.0192 10 C7 -1.1598 -2.9595 -0.9068 C.3 1 noname 0.1159 11 C8 -2.3085 -1.2134 1.5405 C.2 1 noname 0.1375 12 C9 -1.3599 -3.2648 0.5854 C.3 1 noname -0.0104 13 O1 -1.5922 0.5393 -1.6747 O.2 1 noname -0.2935 14 C10 -1.4167 -1.0869 -3.2736 C.2 1 noname -0.0186 15 C11 -2.3654 -3.3256 -1.6444 C.2 1 noname 0.1458 16 C12 0.1063 -3.6677 -1.3931 C.3 1 noname -0.0222 17 O2 -2.5715 -0.7507 2.6716 O.2 1 noname -0.2541 18 O3 -3.1778 -1.0413 0.5221 O.3 1 noname -0.2175 19 C13 -1.8021 -0.2035 -4.2753 C.2 1 noname -0.0178 20 C14 -1.1214 -2.4082 -3.5882 C.2 1 noname -0.0178 21 O4 -2.7248 -4.5215 -1.7006 O.2 1 noname -0.2481 22 O5 -3.0921 -2.3726 -2.2658 O.3 1 noname -0.2128 23 C15 -0.0928 -5.1824 -1.3099 C.3 1 noname -0.0448 24 C16 -1.8922 -0.6415 -5.5914 C.2 1 noname -0.0472 25 C17 -1.2115 -2.8462 -4.9043 C.2 1 noname -0.0472 26 C18 1.1733 -5.8906 -1.7961 C.3 1 noname -0.0627 27 C19 -0.3751 -5.5809 0.1401 C.3 1 noname -0.0627 28 C20 -1.5969 -1.9628 -5.9059 C.2 1 noname -0.0368 29 C21 -1.6915 -2.4229 -7.2883 C.3 1 noname 0.0182 30 C22 -3.1050 -2.9431 -7.5571 C.3 1 noname -0.0561 31 C23 -0.6811 -3.5478 -7.5217 C.3 1 noname -0.0561 32 C24 -1.3875 -1.2598 -8.2348 C.3 1 noname -0.0561 33 H1 2.2219 3.2084 -0.6143 H 1 noname 0.0756 34 H2 0.7734 -1.6171 0.3449 H 1 noname 0.0557 35 H3 0.6401 3.2603 1.3808 H 1 noname 0.0848 36 H4 -0.6084 -2.0102 2.3099 H 1 noname 0.0430 37 H5 -0.5967 -3.9858 0.8783 H 1 noname 0.0300 38 H6 -2.4145 -3.4965 0.7346 H 1 noname 0.0300 39 H7 0.2180 -3.4225 -2.4492 H 1 noname 0.0294 40 H8 0.8984 -3.4153 -0.6882 H 1 noname 0.0294 41 H9 -3.4588 -1.8982 0.1929 H 1 noname 0.2213 42 H10 -2.0337 0.8326 -4.0286 H 1 noname 0.0630 43 H11 -0.8192 -3.1010 -2.8027 H 1 noname 0.0630 44 H12 -3.5170 -1.8154 -1.6096 H 1 noname 0.2213 45 H13 -0.9354 -5.4731 -1.9372 H 1 noname 0.0298 46 H14 -2.1944 0.0512 -6.3768 H 1 noname 0.0625 47 H15 -0.9799 -3.8824 -5.1509 H 1 noname 0.0625 48 H16 1.7590 -6.2182 -0.9372 H 1 noname 0.0233 49 H17 0.8970 -6.7558 -2.3988 H 1 noname 0.0233 50 H18 1.7659 -5.2024 -2.3988 H 1 noname 0.0233 51 H19 -0.3910 -6.6677 0.2217 H 1 noname 0.0233 52 H20 0.4059 -5.1794 0.7859 H 1 noname 0.0233 53 H21 -1.3413 -5.1794 0.4457 H 1 noname 0.0233 54 H22 -3.6101 -3.1290 -6.6092 H 1 noname 0.0239 55 H23 -3.6633 -2.2002 -8.1267 H 1 noname 0.0239 56 H24 -3.0486 -3.8706 -8.1267 H 1 noname 0.0239 57 H25 -0.3364 -3.9316 -6.5615 H 1 noname 0.0239 58 H26 -1.1556 -4.3513 -8.0850 H 1 noname 0.0239 59 H27 0.1686 -3.1619 -8.0850 H 1 noname 0.0239 60 H28 -1.1546 -0.3686 -7.6521 H 1 noname 0.0239 61 H29 -0.5346 -1.5162 -8.8632 H 1 noname 0.0239 62 H30 -2.2568 -1.0661 -8.8632 H 1 noname 0.0239 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 5 2 1 5 3 6 2 6 4 6 1 7 5 7 1 8 5 8 1 9 7 9 1 10 7 10 1 11 8 11 1 12 8 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 10 16 1 17 10 12 1 18 11 17 2 19 11 18 1 20 14 19 2 21 14 20 1 22 15 21 2 23 15 22 1 24 16 23 1 25 19 24 1 26 20 25 2 27 23 26 1 28 23 27 1 29 24 28 2 30 25 28 1 31 28 29 1 32 29 30 1 33 29 31 1 34 29 32 1 35 3 33 1 36 5 34 1 37 6 35 1 38 8 36 1 39 12 37 1 40 12 38 1 41 16 39 1 42 16 40 1 43 18 41 1 44 19 42 1 45 20 43 1 46 22 44 1 47 23 45 1 48 24 46 1 49 25 47 1 50 26 48 1 51 26 49 1 52 26 50 1 53 27 51 1 54 27 52 1 55 27 53 1 56 30 54 1 57 30 55 1 58 30 56 1 59 31 57 1 60 31 58 1 61 31 59 1 62 32 60 1 63 32 61 1 64 32 62 1 @SUBSTRUCTURE 1 noname 1