@MOLECULE DB02920 76 83 1 SMALL USER_CHARGES @ATOM 1 Zn1 -0.6182 0.0746 -0.1459 Zn 1 noname -0.0100 2 N1 0.9176 -0.0633 1.0816 N.3 1 noname -0.0805 3 N2 -1.9389 0.7263 -1.4520 N.3 1 noname -0.0793 4 N3 0.4086 -0.7810 -1.5820 N.3 1 noname -0.0713 5 N4 -1.7681 0.6721 1.3244 N.3 1 noname -0.0858 6 C1 2.1675 -0.4400 0.7403 C.2 1 noname -0.0842 7 C2 0.8855 0.2030 2.3712 C.2 1 noname -0.1065 8 C3 -1.8964 0.5123 -2.7746 C.2 1 noname -0.0845 9 C4 -2.8785 1.6096 -1.1964 C.2 1 noname -0.1047 10 C5 1.6339 -1.3154 -1.4721 C.2 1 noname -0.0845 11 C6 -0.0395 -1.0491 -2.8184 C.2 1 noname -0.0826 12 C7 -3.0045 1.1547 1.1639 C.2 1 noname -0.0911 13 C8 -1.5537 0.4067 2.6162 C.2 1 noname -0.1045 14 C9 2.5092 -1.0840 -0.4253 C.2 1 noname 0.0121 15 C10 3.0268 -0.1550 1.7950 C.2 1 noname -0.0156 16 C11 2.1779 0.2869 2.8137 C.2 1 noname -0.0213 17 C12 -0.2391 0.3172 3.1134 C.2 1 noname -0.0417 18 C13 -2.6884 1.4637 -3.4017 C.2 1 noname -0.0281 19 C14 -1.1534 -0.4617 -3.3886 C.2 1 noname -0.0335 20 C15 -3.2873 2.1837 -2.3660 C.2 1 noname -0.0324 21 C16 -3.4174 1.8126 0.0177 C.2 1 noname -0.0385 22 C17 1.8953 -2.1149 -2.5800 C.2 1 noname -0.0219 23 C18 0.8154 -1.9503 -3.4446 C.2 1 noname -0.0254 24 C19 -3.7220 0.9183 2.3320 C.2 1 noname -0.0205 25 C20 -2.8013 0.4083 3.2539 C.2 1 noname -0.0258 26 O1 3.7523 -1.5090 -0.5544 O.3 1 noname -0.2715 27 C21 4.4804 -0.2867 1.8305 C.3 1 noname 0.0129 28 C22 2.5704 0.7265 4.0394 C.2 1 noname -0.0508 29 C23 -2.8589 1.6681 -4.8372 C.3 1 noname -0.0164 30 C24 -4.1796 3.3307 -2.5067 C.3 1 noname 0.0088 31 C25 3.0677 -2.9583 -2.7940 C.3 1 noname 0.0109 32 C26 0.6209 -2.5919 -4.7416 C.3 1 noname -0.0164 33 C27 -5.0485 1.1382 2.5363 C.2 1 noname -0.0509 34 C28 -3.0854 -0.0358 4.6154 C.3 1 noname 0.0108 35 C29 1.8442 1.6354 4.6839 C.2 1 noname -0.0809 36 C30 -1.5047 1.9935 -5.4705 C.3 1 noname 0.0376 37 C31 1.2357 -1.7207 -5.8388 C.3 1 noname 0.0376 38 C32 -5.9022 1.0448 1.5207 C.2 1 noname -0.0809 39 C33 -1.6753 2.1979 -6.9060 C.2 1 noname 0.1349 40 C34 1.0412 -2.3623 -7.1358 C.2 1 noname 0.1349 41 O2 -1.0674 1.4672 -7.7179 O.2 1 noname -0.2558 42 O3 -2.4894 3.1760 -7.3566 O.3 1 noname -0.2188 43 O4 0.3978 -1.7760 -8.0329 O.2 1 noname -0.2558 44 O5 1.5563 -3.5887 -7.3662 O.3 1 noname -0.2188 45 H1 -0.0740 0.3386 4.1906 H 1 noname 0.0661 46 H2 -1.4645 -0.7858 -4.3817 H 1 noname 0.0661 47 H3 -4.2247 2.5427 0.0753 H 1 noname 0.0661 48 H4 4.1374 -1.6406 0.3151 H 1 noname 0.2183 49 H5 4.8173 -0.3173 2.8666 H 1 noname 0.0280 50 H6 4.7743 -1.2070 1.3256 H 1 noname 0.0280 51 H7 4.9349 0.5657 1.3256 H 1 noname 0.0280 52 H8 3.4769 0.3462 4.5104 H 1 noname 0.0623 53 H9 -3.1887 0.7101 -5.2393 H 1 noname 0.0322 54 H10 -3.4914 2.5496 -4.9414 H 1 noname 0.0322 55 H11 -4.4625 3.6943 -1.5188 H 1 noname 0.0280 56 H12 -3.6688 4.1236 -3.0531 H 1 noname 0.0280 57 H13 -5.0737 3.0306 -3.0531 H 1 noname 0.0280 58 H14 3.4817 -3.2562 -1.8307 H 1 noname 0.0280 59 H15 2.7785 -3.8466 -3.3556 H 1 noname 0.0280 60 H16 3.8180 -2.4017 -3.3556 H 1 noname 0.0280 61 H17 1.1876 -3.5223 -4.7037 H 1 noname 0.0322 62 H18 -0.4564 -2.6162 -4.9054 H 1 noname 0.0322 63 H19 -5.4315 1.3920 3.5247 H 1 noname 0.0623 64 H20 -3.0923 -1.1253 4.6482 H 1 noname 0.0280 65 H21 -2.3168 0.3432 5.2890 H 1 noname 0.0280 66 H22 -4.0593 0.3432 4.9254 H 1 noname 0.0280 67 H23 2.2841 2.5971 4.9479 H 1 noname 0.0538 68 H24 0.8091 1.4186 4.9479 H 1 noname 0.0538 69 H25 -1.1749 2.9514 -5.0684 H 1 noname 0.0376 70 H26 -0.8722 1.1119 -5.3663 H 1 noname 0.0376 71 H27 0.6691 -0.7903 -5.8767 H 1 noname 0.0376 72 H28 2.3131 -1.6964 -5.6750 H 1 noname 0.0376 73 H29 -6.9746 1.0065 1.7120 H 1 noname 0.0538 74 H30 -5.5294 1.0065 0.4971 H 1 noname 0.0538 75 H31 -2.8757 3.6399 -6.6101 H 1 noname 0.2213 76 H32 1.7382 -4.0218 -6.5290 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 7 1 7 3 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 6 14 2 14 6 15 1 15 7 16 1 16 7 17 2 17 8 18 1 18 8 19 2 19 9 20 1 20 9 21 2 21 10 22 2 22 10 14 1 23 11 23 2 24 11 19 1 25 12 24 2 26 12 21 1 27 13 25 2 28 13 17 1 29 14 26 1 30 15 27 1 31 15 16 2 32 16 28 1 33 18 29 1 34 18 20 2 35 20 30 1 36 22 31 1 37 22 23 1 38 23 32 1 39 24 33 1 40 24 25 1 41 25 34 1 42 28 35 2 43 29 36 1 44 32 37 1 45 33 38 2 46 36 39 1 47 37 40 1 48 39 41 2 49 39 42 1 50 40 43 2 51 40 44 1 52 17 45 1 53 19 46 1 54 21 47 1 55 26 48 1 56 27 49 1 57 27 50 1 58 27 51 1 59 28 52 1 60 29 53 1 61 29 54 1 62 30 55 1 63 30 56 1 64 30 57 1 65 31 58 1 66 31 59 1 67 31 60 1 68 32 61 1 69 32 62 1 70 33 63 1 71 34 64 1 72 34 65 1 73 34 66 1 74 35 67 1 75 35 68 1 76 36 69 1 77 36 70 1 78 37 71 1 79 37 72 1 80 38 73 1 81 38 74 1 82 42 75 1 83 44 76 1 @SUBSTRUCTURE 1 noname 1