@MOLECULE DB03076 82 86 1 SMALL USER_CHARGES @ATOM 1 S1 -3.5313 -0.0710 -1.3676 S 1 noname -0.1357 2 O1 -4.6333 0.7156 -0.5149 O.2 1 noname -0.1914 3 O2 -4.2277 -1.3607 -2.0144 O.2 1 noname -0.1914 4 N1 -2.0700 -0.3922 -0.4158 N.3 1 noname 0.0228 5 N2 -3.0490 1.0230 -2.6767 N.3 1 noname 0.0228 6 C1 -1.6525 0.7820 0.4097 C.3 1 noname 0.0815 7 C2 -1.0380 -0.9493 -1.3271 C.3 1 noname 0.0431 8 C3 -2.7455 2.4379 -2.3591 C.3 1 noname 0.0815 9 C4 -4.0407 0.9662 -3.7495 C.3 1 noname 0.0430 10 C5 -1.1924 2.0916 -0.2720 C.3 1 noname 0.1008 11 C6 -2.7423 1.0970 1.4363 C.3 1 noname 0.0730 12 C7 0.0763 -1.6731 -0.7040 C.2 1 noname -0.0353 13 C8 -2.3213 2.9001 -0.9457 C.3 1 noname 0.1008 14 C9 -1.7644 2.9937 -3.3933 C.3 1 noname 0.0730 15 C10 -5.3431 1.3730 -3.2303 C.2 1 noname -0.0481 16 O3 -0.5256 2.9104 0.6774 O.3 1 noname -0.3885 17 O4 -2.9380 -0.0288 2.2794 O.3 1 noname -0.2739 18 C11 1.4078 -1.2325 -1.0111 C.2 1 noname -0.0159 19 C12 -0.1635 -2.7855 0.1774 C.2 1 noname -0.0398 20 O5 -1.9618 4.2732 -0.9848 O.3 1 noname -0.3885 21 O6 -0.5650 2.2342 -3.3638 O.3 1 noname -0.2739 22 C13 -6.4495 1.3985 -4.0714 C.2 1 noname -0.0528 23 C14 -5.4768 1.7349 -1.8949 C.2 1 noname -0.0528 24 C15 -3.8997 0.2492 3.1853 C.2 1 noname -0.0006 25 C16 2.5245 -1.8742 -0.3903 C.2 1 noname -0.0150 26 C17 0.9475 -3.4283 0.8071 C.2 1 noname -0.0465 27 C18 0.3007 2.7245 -4.2763 C.2 1 noname -0.0006 28 C19 -7.6896 1.7859 -3.5771 C.2 1 noname -0.0594 29 C20 -6.7169 2.1223 -1.4006 C.2 1 noname -0.0594 30 C21 -4.2675 -0.7076 4.1241 C.2 1 noname -0.0309 31 C22 -4.5219 1.4921 3.1791 C.2 1 noname -0.0309 32 C23 3.7966 -1.4739 -0.6567 C.2 1 noname 0.0003 33 C24 2.2675 -2.9494 0.5194 C.2 1 noname -0.0243 34 C25 1.5519 2.1395 -4.4318 C.2 1 noname -0.0309 35 C26 -0.0592 3.8145 -5.0602 C.2 1 noname -0.0309 36 C27 -7.8232 2.1478 -2.2417 C.2 1 noname -0.0613 37 C28 -5.2576 -0.4214 5.0568 C.2 1 noname -0.0524 38 C29 -5.5120 1.7783 4.1118 C.2 1 noname -0.0524 39 O7 4.0936 -0.9600 -1.8357 O.3 1 noname -0.2613 40 N3 4.7025 -1.5950 0.2324 N.2 1 noname -0.2293 41 C30 2.4433 2.6444 -5.3714 C.2 1 noname -0.0524 42 C31 0.8321 4.3193 -5.9998 C.2 1 noname -0.0524 43 C32 -5.8799 0.8215 5.0506 C.2 1 noname -0.0728 44 C33 5.9886 -1.1903 -0.0370 C.3 1 noname 0.0306 45 C34 2.0833 3.7343 -6.1553 C.2 1 noname -0.0728 46 H1 -0.7298 0.3852 0.8332 H 1 noname 0.0534 47 H2 -1.5559 -1.6957 -1.9295 H 1 noname 0.0496 48 H3 -0.5783 -0.0852 -1.8069 H 1 noname 0.0496 49 H4 -3.7696 2.8069 -2.4164 H 1 noname 0.0534 50 H5 -3.7493 1.7133 -4.4878 H 1 noname 0.0496 51 H6 -4.1312 -0.0805 -4.0399 H 1 noname 0.0496 52 H7 -0.4569 1.8383 -1.0355 H 1 noname 0.0646 53 H8 -2.3731 1.8882 2.0888 H 1 noname 0.0590 54 H9 -3.6830 1.2265 0.9012 H 1 noname 0.0590 55 H10 -3.1984 2.8156 -0.3040 H 1 noname 0.0646 56 H11 -2.1886 2.8289 -4.3838 H 1 noname 0.0590 57 H12 -1.4798 3.9989 -3.0826 H 1 noname 0.0590 58 H13 -0.7574 2.6258 1.5644 H 1 noname 0.2106 59 H14 1.5701 -0.4143 -1.7128 H 1 noname 0.0633 60 H15 -1.1775 -3.1380 0.3663 H 1 noname 0.0626 61 H16 -1.8744 4.6068 -0.0889 H 1 noname 0.2106 62 H17 -6.3447 1.1147 -5.1186 H 1 noname 0.0626 63 H18 -4.6092 1.7150 -1.2354 H 1 noname 0.0626 64 H19 0.7920 -4.2634 1.4901 H 1 noname 0.0622 65 H20 -8.5571 1.8059 -4.2366 H 1 noname 0.0622 66 H21 -6.8217 2.4061 -0.3534 H 1 noname 0.0622 67 H22 -3.7796 -1.6823 4.1289 H 1 noname 0.0650 68 H23 -4.2334 2.2424 2.4429 H 1 noname 0.0650 69 H24 3.1143 -3.4244 1.0149 H 1 noname 0.0630 70 H25 1.8342 1.2848 -3.8171 H 1 noname 0.0650 71 H26 -1.0404 4.2732 -4.9382 H 1 noname 0.0650 72 H27 -8.7956 2.4515 -1.8540 H 1 noname 0.0622 73 H28 -5.5461 -1.1717 5.7930 H 1 noname 0.0623 74 H29 -6.0000 2.7529 4.1069 H 1 noname 0.0623 75 H30 4.2516 -1.6691 -2.4633 H 1 noname 0.2199 76 H31 3.4245 2.1856 -5.4934 H 1 noname 0.0623 77 H32 0.5499 5.1740 -6.6145 H 1 noname 0.0623 78 H33 -6.6563 1.0459 5.7820 H 1 noname 0.0622 79 H34 6.5206 -1.0229 0.8996 H 1 noname 0.0478 80 H35 6.4996 -1.9625 -0.6121 H 1 noname 0.0478 81 H36 5.9654 -0.2646 -0.6121 H 1 noname 0.0478 82 H37 2.7823 4.1302 -6.8921 H 1 noname 0.0622 @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 1 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 8 13 1 13 8 14 1 14 9 15 1 15 10 16 1 16 10 13 1 17 11 17 1 18 12 18 2 19 12 19 1 20 13 20 1 21 14 21 1 22 15 22 2 23 15 23 1 24 17 24 1 25 18 25 1 26 19 26 2 27 21 27 1 28 22 28 1 29 23 29 2 30 24 30 2 31 24 31 1 32 25 32 1 33 25 33 2 34 26 33 1 35 27 34 2 36 27 35 1 37 28 36 2 38 29 36 1 39 30 37 1 40 31 38 2 41 32 39 1 42 32 40 2 43 34 41 1 44 35 42 2 45 37 43 2 46 38 43 1 47 40 44 1 48 41 45 2 49 42 45 1 50 6 46 1 51 7 47 1 52 7 48 1 53 8 49 1 54 9 50 1 55 9 51 1 56 10 52 1 57 11 53 1 58 11 54 1 59 13 55 1 60 14 56 1 61 14 57 1 62 16 58 1 63 18 59 1 64 19 60 1 65 20 61 1 66 22 62 1 67 23 63 1 68 26 64 1 69 28 65 1 70 29 66 1 71 30 67 1 72 31 68 1 73 33 69 1 74 34 70 1 75 35 71 1 76 36 72 1 77 37 73 1 78 38 74 1 79 39 75 1 80 41 76 1 81 42 77 1 82 43 78 1 83 44 79 1 84 44 80 1 85 44 81 1 86 45 82 1 @SUBSTRUCTURE 1 noname 1