@MOLECULE 76969030 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 -4.2554 -3.4074 0.6817 O.3 1 noname -0.2021 2 O2 -3.5266 -4.9595 -0.9152 O.2 1 noname -0.2505 3 O3 -5.1393 2.6096 -1.2006 O.3 1 noname -0.2765 4 N1 1.4092 -0.8696 -0.7738 N.3 1 noname -0.2938 5 N2 -2.0147 -1.9110 -0.8892 N.3 1 noname -0.0536 6 C1 0.4549 -3.2461 -0.1459 C.3 1 noname 0.0114 7 C2 0.5023 -2.0173 -1.1764 C.3 1 noname 0.0579 8 C3 -0.8395 -1.3718 -1.3035 C.2 1 noname -0.0967 9 C4 1.0555 -2.8262 1.2388 C.3 1 noname -0.0409 10 C5 2.6724 -1.2577 -0.1146 C.3 1 noname -0.0010 11 C6 2.3684 -1.9842 1.2238 C.3 1 noname -0.0395 12 C7 1.3050 -4.4576 -0.6705 C.3 1 noname -0.0450 13 C8 1.5158 0.2899 -1.7150 C.3 1 noname 0.0030 14 C9 -1.0031 -0.0521 -1.7482 C.2 1 noname -0.0306 15 C10 -0.9163 -3.7754 0.0955 C.2 1 noname -0.0017 16 C11 0.1215 0.8398 -2.1471 C.3 1 noname 0.0248 17 C12 -2.0653 -3.1709 -0.3336 C.2 1 noname 0.0044 18 C13 -2.3514 0.2266 -1.5491 C.2 1 noname -0.0190 19 C14 -2.9756 -0.9476 -1.0961 C.2 1 noname -0.0825 20 C15 0.7485 -4.9264 -2.0163 C.3 1 noname -0.0645 21 C16 -3.0820 1.4259 -1.6689 C.2 1 noname -0.0043 22 C17 -3.3109 -3.9307 -0.2389 C.2 1 noname 0.1022 23 C18 -4.3815 -0.9324 -0.9095 C.2 1 noname -0.0288 24 C19 -4.4262 1.4599 -1.2461 C.2 1 noname 0.0093 25 C20 -5.0855 0.2752 -0.8738 C.2 1 noname -0.0151 26 C21 -5.1565 -4.2799 1.3474 C.3 1 noname 0.0540 27 C22 -4.9868 3.2109 0.0767 C.3 1 noname 0.0423 28 C23 -6.0604 -3.4673 2.2767 C.3 1 noname -0.0409 29 H1 0.7660 -2.3624 -2.1870 H 1 noname 0.0541 30 H2 0.2960 -2.3046 1.8211 H 1 noname 0.0276 31 H3 1.2347 -3.7294 1.8221 H 1 noname 0.0276 32 H4 3.2346 -1.9232 -0.7697 H 1 noname 0.0430 33 H5 3.2960 -0.3854 0.0811 H 1 noname 0.0430 34 H6 2.3425 -1.2562 2.0346 H 1 noname 0.0280 35 H7 3.2160 -2.6458 1.4027 H 1 noname 0.0280 36 H8 1.2542 -5.2754 0.0484 H 1 noname 0.0273 37 H9 2.3423 -4.1469 -0.7946 H 1 noname 0.0273 38 H10 2.0779 -0.0104 -2.5993 H 1 noname 0.0434 39 H11 2.1437 1.0703 -1.2850 H 1 noname 0.0434 40 H12 -0.9922 -4.6610 0.5725 H 1 noname 0.0604 41 H13 -0.0287 1.8292 -1.7151 H 1 noname 0.0330 42 H14 0.0817 1.0392 -3.2179 H 1 noname 0.0330 43 H15 1.3386 -5.7674 -2.3805 H 1 noname 0.0231 44 H16 -0.2889 -5.2371 -1.8922 H 1 noname 0.0231 45 H17 0.7992 -4.1086 -2.7352 H 1 noname 0.0231 46 H18 -2.6377 2.2657 -2.0223 H 1 noname 0.0657 47 H19 -4.9455 -1.7636 -0.7900 H 1 noname 0.0643 48 H20 -6.0665 0.2706 -0.5815 H 1 noname 0.0650 49 H21 -5.7677 -4.8018 0.6112 H 1 noname 0.0570 50 H22 -4.5930 -5.0065 1.9327 H 1 noname 0.0570 51 H23 -5.5610 4.1367 0.1133 H 1 noname 0.0535 52 H24 -5.3489 2.5281 0.8453 H 1 noname 0.0535 53 H25 -3.9334 3.4295 0.2519 H 1 noname 0.0535 54 H26 -6.7521 -4.1370 2.7878 H 1 noname 0.0254 55 H27 -6.6239 -2.7406 1.6914 H 1 noname 0.0254 56 H28 -5.4492 -2.9453 3.0130 H 1 noname 0.0254 @BOND 1 1 22 1 2 1 26 1 3 2 22 2 4 3 24 1 5 3 27 1 6 4 7 1 7 4 10 1 8 4 13 1 9 5 8 1 10 5 17 1 11 5 19 1 12 6 7 1 13 6 9 1 14 6 12 1 15 6 15 1 16 7 8 1 17 7 29 1 18 8 14 2 19 9 11 1 20 9 30 1 21 9 31 1 22 10 11 1 23 10 32 1 24 10 33 1 25 11 34 1 26 11 35 1 27 12 20 1 28 12 36 1 29 12 37 1 30 13 16 1 31 13 38 1 32 13 39 1 33 14 16 1 34 14 18 1 35 15 17 2 36 15 40 1 37 16 41 1 38 16 42 1 39 17 22 1 40 18 19 2 41 18 21 1 42 19 23 1 43 20 43 1 44 20 44 1 45 20 45 1 46 21 24 2 47 21 46 1 48 23 25 2 49 23 47 1 50 24 25 1 51 25 48 1 52 26 28 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 28 56 1 @SUBSTRUCTURE 1 noname 1