@MOLECULE DB01264 75 78 1 SMALL USER_CHARGES @ATOM 1 S1 7.7817 -0.0081 0.4579 S 1 noname -0.1213 2 O1 8.8290 -1.1954 0.3109 O.2 1 noname -0.1979 3 O2 6.3265 -0.6094 0.6791 O.2 1 noname -0.1979 4 N1 7.7955 0.9556 -0.9812 N.3 1 noname 0.0095 5 C1 8.2116 0.9754 1.8147 C.2 1 noname -0.0166 6 C2 7.4015 0.1319 -2.1230 C.3 1 noname 0.0442 7 C3 6.8555 2.0655 -0.8335 C.3 1 noname 0.0189 8 C4 7.4066 2.0488 2.1779 C.2 1 noname 0.0103 9 C5 9.3621 0.6922 2.5416 C.2 1 noname 0.0103 10 C6 7.4138 0.9832 -3.3943 C.3 1 noname 0.0843 11 C7 5.4472 1.5139 -0.6027 C.3 1 noname -0.0329 12 C8 7.7521 2.8390 3.2680 C.2 1 noname -0.0448 13 C9 9.7075 1.4824 3.6317 C.2 1 noname -0.0448 14 O3 8.7208 1.4951 -3.6086 O.3 1 noname -0.3900 15 C10 7.0015 0.1212 -4.5893 C.3 1 noname 0.0476 16 C11 4.4635 2.6755 -0.4481 C.3 1 noname -0.0615 17 C12 5.0349 0.6520 -1.7976 C.3 1 noname -0.0615 18 C13 8.9025 2.5558 3.9949 C.2 1 noname -0.0046 19 N2 5.7036 -0.3871 -4.3765 N.3 1 noname -0.0338 20 C14 7.0137 0.9725 -5.8605 C.3 1 noname -0.0093 21 N3 9.2356 3.3176 5.0458 N.3 1 noname -0.1511 22 C15 5.1328 -1.1742 -5.2987 C.2 1 noname 0.0500 23 C16 8.3576 1.4989 -6.0808 C.2 1 noname -0.0542 24 O4 5.7510 -1.4577 -6.3475 O.2 1 noname -0.2527 25 O5 3.8902 -1.6609 -5.0950 O.3 1 noname -0.1965 26 C17 8.6158 2.3064 -7.1823 C.2 1 noname -0.0568 27 C18 9.3788 1.1925 -5.1890 C.2 1 noname -0.0568 28 C19 3.2799 -2.5025 -6.0810 C.3 1 noname 0.0998 29 C20 9.8952 2.8075 -7.3921 C.2 1 noname -0.0604 30 C21 10.6583 1.6936 -5.3987 C.2 1 noname -0.0604 31 C22 1.9538 -1.9779 -6.6851 C.3 1 noname 0.0414 32 C23 2.7093 -3.7476 -5.4246 C.3 1 noname 0.0773 33 C24 10.9165 2.5011 -6.5003 C.2 1 noname -0.0616 34 C25 0.9543 -2.2422 -5.5753 C.3 1 noname 0.1629 35 C26 1.7938 -0.4796 -6.9216 C.3 1 noname -0.0192 36 O6 1.4353 -3.3919 -4.8626 O.3 1 noname -0.3494 37 O7 1.0072 -1.0457 -4.7609 O.3 1 noname -0.3521 38 C27 1.1997 0.0777 -5.6201 C.3 1 noname 0.0504 39 H1 8.1772 -0.6267 -2.2278 H 1 noname 0.0472 40 H2 6.3697 -0.1658 -1.9366 H 1 noname 0.0472 41 H3 7.1544 2.5935 0.0720 H 1 noname 0.0447 42 H4 6.8521 2.5855 -1.7915 H 1 noname 0.0447 43 H5 6.5045 2.2709 1.6078 H 1 noname 0.0639 44 H6 9.9933 -0.1495 2.2568 H 1 noname 0.0639 45 H7 6.7712 1.8579 -3.2939 H 1 noname 0.0630 46 H8 5.4385 0.9075 0.3030 H 1 noname 0.0310 47 H9 7.1209 3.6808 3.5528 H 1 noname 0.0639 48 H10 10.6097 1.2604 4.2017 H 1 noname 0.0639 49 H11 9.1426 1.6603 -2.7621 H 1 noname 0.2105 50 H12 7.6385 -0.7577 -4.6888 H 1 noname 0.0501 51 H13 4.2970 2.8722 0.6110 H 1 noname 0.0233 52 H14 4.8755 3.5661 -0.9226 H 1 noname 0.0233 53 H15 3.5172 2.4158 -0.9226 H 1 noname 0.0233 54 H16 5.1258 -0.4018 -1.5341 H 1 noname 0.0233 55 H17 4.0013 0.8718 -2.0647 H 1 noname 0.0233 56 H18 5.6839 0.8718 -2.6453 H 1 noname 0.0233 57 H19 5.1700 -0.1826 -3.5437 H 1 noname 0.1338 58 H20 6.8094 0.3105 -6.7020 H 1 noname 0.0333 59 H21 6.3777 1.8395 -5.6823 H 1 noname 0.0333 60 H22 10.1949 3.6047 5.1776 H 1 noname 0.1242 61 H23 8.5273 3.6047 5.7060 H 1 noname 0.1242 62 H24 7.8150 2.5466 -7.8817 H 1 noname 0.0625 63 H25 9.1764 0.5593 -4.3252 H 1 noname 0.0625 64 H26 4.1258 -2.5822 -6.7638 H 1 noname 0.0639 65 H27 10.0977 3.4407 -8.2558 H 1 noname 0.0622 66 H28 11.4591 1.4534 -4.6994 H 1 noname 0.0622 67 H29 1.8437 -2.4474 -7.6626 H 1 noname 0.0383 68 H30 2.5053 -4.4794 -6.2062 H 1 noname 0.0595 69 H31 3.3513 -4.0121 -4.5844 H 1 noname 0.0595 70 H32 11.9198 2.8941 -6.6647 H 1 noname 0.0622 71 H33 -0.0779 -2.4515 -5.8564 H 1 noname 0.0925 72 H34 2.7917 -0.0572 -7.0387 H 1 noname 0.0295 73 H35 1.0509 -0.3489 -7.7084 H 1 noname 0.0295 74 H36 1.9470 0.7077 -5.1377 H 1 noname 0.0567 75 H37 0.2070 0.4748 -5.8322 H 1 noname 0.0567 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 2 13 10 14 1 14 10 15 1 15 11 16 1 16 11 17 1 17 12 18 2 18 13 18 1 19 15 19 1 20 15 20 1 21 18 21 1 22 19 22 1 23 20 23 1 24 22 24 2 25 22 25 1 26 23 26 2 27 23 27 1 28 28 25 1 29 26 29 1 30 27 30 2 31 28 31 1 32 28 32 1 33 29 33 2 34 30 33 1 35 31 34 1 36 31 35 1 37 32 36 1 38 34 37 1 39 34 36 1 40 35 38 1 41 37 38 1 42 6 39 1 43 6 40 1 44 7 41 1 45 7 42 1 46 8 43 1 47 9 44 1 48 10 45 1 49 11 46 1 50 12 47 1 51 13 48 1 52 14 49 1 53 15 50 1 54 16 51 1 55 16 52 1 56 16 53 1 57 17 54 1 58 17 55 1 59 17 56 1 60 19 57 1 61 20 58 1 62 20 59 1 63 21 60 1 64 21 61 1 65 26 62 1 66 27 63 1 67 28 64 1 68 29 65 1 69 30 66 1 70 31 67 1 71 32 68 1 72 32 69 1 73 33 70 1 74 34 71 1 75 35 72 1 76 35 73 1 77 38 74 1 78 38 75 1 @SUBSTRUCTURE 1 noname 1