@MOLECULE 69249482 65 70 1 SMALL USER_CHARGES @ATOM 1 O1 3.1976 1.4264 2.3221 O.3 1 noname -0.2672 2 O2 4.8629 -0.7604 2.4218 O.3 1 noname -0.2754 3 O3 2.9410 -6.0160 -5.2245 O.3 1 noname -0.2192 4 O4 5.0849 -5.3358 -5.3408 O.2 1 noname -0.2599 5 N1 0.5862 1.2899 -1.9131 N.3 1 noname -0.1378 6 N2 -4.2750 2.3729 -5.7496 N.3 1 noname -0.1377 7 N3 -4.3997 4.1463 -4.3890 N.2 1 noname -0.2751 8 C1 0.2599 -1.1075 -2.4493 C.3 1 noname -0.0063 9 C2 -1.2325 -0.7443 -2.8499 C.3 1 noname 0.0457 10 C3 1.2827 0.0401 -2.0234 C.3 1 noname 0.0413 11 C4 0.7526 -1.9097 -3.6740 C.3 1 noname 0.0100 12 C5 -1.5681 -1.7637 -3.8979 C.2 1 noname -0.0557 13 C6 -0.4269 -2.5104 -4.2389 C.2 1 noname -0.0534 14 C7 -1.4314 0.7077 -3.1520 C.2 1 noname -0.0512 15 C8 -0.5387 1.6599 -2.5549 C.2 1 noname -0.0263 16 C9 2.2372 -0.2378 -0.8582 C.2 1 noname -0.0352 17 C10 -2.8342 -2.1105 -4.4851 C.2 1 noname -0.0591 18 C11 -2.5611 1.1831 -3.9008 C.2 1 noname -0.0352 19 C12 -0.4332 -3.6701 -5.0584 C.2 1 noname -0.0640 20 C13 -0.7806 3.0630 -2.6110 C.2 1 noname -0.0587 21 C14 3.1474 -1.3719 -0.7735 C.2 1 noname -0.0341 22 C15 2.2925 0.7128 0.2237 C.2 1 noname -0.0089 23 C16 -2.8721 -3.2530 -5.3477 C.2 1 noname -0.0684 24 C17 -2.7833 2.5839 -3.9953 C.2 1 noname -0.0573 25 C18 -1.7014 -4.0272 -5.6070 C.2 1 noname -0.0655 26 C19 -1.9139 3.5056 -3.3422 C.2 1 noname -0.0414 27 C20 4.0411 -1.5613 0.3281 C.2 1 noname -0.0065 28 C21 3.1757 0.5245 1.3178 C.2 1 noname 0.0285 29 C22 3.3060 -2.3670 -1.7721 C.2 1 noname -0.0156 30 C23 4.0357 -0.6017 1.3667 C.2 1 noname 0.0289 31 C24 -3.8374 3.0501 -4.7171 C.2 1 noname -0.0827 32 C25 2.5460 -3.6033 -1.7556 C.2 1 noname -0.0293 33 C26 4.2942 -2.1134 -2.7807 C.2 1 noname -0.0293 34 C27 2.7592 -4.5596 -2.7944 C.2 1 noname -0.0016 35 C28 4.5192 -3.0808 -3.8049 C.2 1 noname -0.0016 36 C29 3.7465 -4.2907 -3.8082 C.2 1 noname -0.0028 37 C30 4.1513 2.4370 2.0301 C.3 1 noname 0.0424 38 C31 3.9563 -5.2261 -4.8149 C.2 1 noname 0.0834 39 H1 0.2029 -1.8145 -1.6166 H 1 noname 0.0335 40 H2 -1.8774 -0.9576 -1.9853 H 1 noname 0.0406 41 H3 1.9649 0.2639 -2.8487 H 1 noname 0.0522 42 H4 1.1967 -1.2285 -4.3998 H 1 noname 0.0320 43 H5 1.5295 -2.6407 -3.4498 H 1 noname 0.0320 44 H6 1.2254 2.0193 -1.9344 H 1 noname 0.1288 45 H7 -3.6736 -1.5633 -4.2944 H 1 noname 0.0625 46 H8 -3.1938 0.5261 -4.3574 H 1 noname 0.0633 47 H9 0.4115 -4.2114 -5.2425 H 1 noname 0.0625 48 H10 -0.1620 3.7252 -2.1429 H 1 noname 0.0639 49 H11 1.6873 1.5336 0.2023 H 1 noname 0.0654 50 H12 -3.7540 -3.5190 -5.7858 H 1 noname 0.0622 51 H13 -1.7729 -4.8552 -6.1983 H 1 noname 0.0622 52 H14 -2.1104 4.5047 -3.4015 H 1 noname 0.0630 53 H15 4.6653 -2.3672 0.3632 H 1 noname 0.0657 54 H16 1.8703 -3.7862 -1.0138 H 1 noname 0.0629 55 H17 4.8324 -1.2471 -2.7657 H 1 noname 0.0629 56 H18 -5.0251 2.8407 -6.1488 H 1 noname 0.1257 57 H19 -4.5599 1.4917 -5.4611 H 1 noname 0.1257 58 H20 5.3868 -1.5803 2.3056 H 1 noname 0.2183 59 H21 2.2182 -5.4239 -2.8182 H 1 noname 0.0631 60 H22 5.2208 -2.9147 -4.5263 H 1 noname 0.0631 61 H23 -5.1244 4.4669 -4.8852 H 1 noname 0.1888 62 H24 4.1689 3.1652 2.8410 H 1 noname 0.0535 63 H25 3.8790 2.9357 1.0998 H 1 noname 0.0535 64 H26 5.1381 1.9861 1.9252 H 1 noname 0.0535 65 H27 2.9122 -6.3362 -6.1503 H 1 noname 0.2216 @BOND 1 1 28 1 2 1 37 1 3 2 30 1 4 2 58 1 5 3 38 1 6 3 65 1 7 4 38 2 8 5 10 1 9 5 15 1 10 5 44 1 11 6 31 1 12 6 56 1 13 6 57 1 14 7 31 2 15 7 61 1 16 8 9 1 17 8 10 1 18 8 11 1 19 8 39 1 20 9 12 1 21 9 14 1 22 9 40 1 23 10 16 1 24 10 41 1 25 11 13 1 26 11 42 1 27 11 43 1 28 12 13 1 29 12 17 2 30 13 19 2 31 14 15 2 32 14 18 1 33 15 20 1 34 16 21 1 35 16 22 2 36 17 23 1 37 17 45 1 38 18 24 2 39 18 46 1 40 19 25 1 41 19 47 1 42 20 26 2 43 20 48 1 44 21 27 2 45 21 29 1 46 22 28 1 47 22 49 1 48 23 25 2 49 23 50 1 50 24 26 1 51 24 31 1 52 25 51 1 53 26 52 1 54 27 30 1 55 27 53 1 56 28 30 2 57 29 32 2 58 29 33 1 59 32 34 1 60 32 54 1 61 33 35 2 62 33 55 1 63 34 36 2 64 34 59 1 65 35 36 1 66 35 60 1 67 36 38 1 68 37 62 1 69 37 63 1 70 37 64 1 @SUBSTRUCTURE 1 noname 1