@MOLECULE 57183875 62 64 1 SMALL USER_CHARGES @ATOM 1 O1 3.3810 -1.0926 -2.6573 O.2 1 noname -0.2883 2 O2 6.5249 -0.5752 0.0684 O.3 1 noname -0.2138 3 O3 5.1878 0.0679 -1.4925 O.2 1 noname -0.2493 4 O4 3.9892 -5.5581 -3.8430 O.3 1 noname -0.2024 5 O5 1.8008 -5.3245 -3.2115 O.2 1 noname -0.2478 6 N1 2.8779 -1.5074 -0.4941 N.3 1 noname -0.0531 7 N2 1.7834 -2.6988 -3.8320 N.3 1 noname -0.2949 8 C1 2.4066 -0.4263 1.4947 C.3 1 noname -0.0232 9 C2 1.8150 -1.4178 0.4764 C.3 1 noname 0.0209 10 C3 3.9123 -0.7287 1.5069 C.3 1 noname -0.0231 11 C4 2.0750 1.0006 0.9526 C.3 1 noname -0.0488 12 C5 0.5337 -0.6152 0.0889 C.3 1 noname -0.0367 13 C6 4.2032 -1.4320 0.1407 C.3 1 noname 0.1034 14 C7 0.7596 0.8754 0.2172 C.3 1 noname -0.0515 15 C8 2.5851 -1.6008 -1.8367 C.2 1 noname 0.0551 16 C9 5.3112 -0.6714 -0.4979 C.2 1 noname 0.1441 17 C10 1.4968 -2.4843 -2.4082 C.3 1 noname 0.0794 18 C11 0.0161 -2.1916 -2.7770 C.3 1 noname -0.0412 19 C12 2.9480 -3.4723 -4.2268 C.3 1 noname 0.0948 20 C13 2.8769 -3.3553 -5.7211 C.3 1 noname -0.0240 21 C14 2.8377 -4.8679 -3.7645 C.2 1 noname 0.1489 22 C15 3.0688 -1.9676 -6.3592 C.3 1 noname -0.0259 23 C16 3.1363 -2.0483 -7.8337 C.2 1 noname -0.0549 24 C17 3.1909 -0.8364 -8.5674 C.2 1 noname -0.0572 25 C18 3.1595 -3.2867 -8.5479 C.2 1 noname -0.0572 26 C19 4.3193 -6.6514 -3.0025 C.3 1 noname 0.0536 27 C20 3.2693 -0.8925 -9.9731 C.2 1 noname -0.0605 28 C21 3.2356 -3.3339 -9.9284 C.2 1 noname -0.0605 29 C22 5.6836 -6.3052 -2.4070 C.3 1 noname -0.0409 30 C23 3.2920 -2.1340 -10.6440 C.2 1 noname -0.0616 31 H1 1.9508 -0.5721 2.4886 H 1 noname 0.0319 32 H2 1.6049 -2.4115 0.9444 H 1 noname 0.0475 33 H3 4.1517 -1.3612 2.3647 H 1 noname 0.0291 34 H4 4.4641 0.2096 1.6421 H 1 noname 0.0291 35 H5 1.8678 1.7135 1.7457 H 1 noname 0.0270 36 H6 2.8467 1.4008 0.2747 H 1 noname 0.0270 37 H7 -0.3476 -0.9675 0.6369 H 1 noname 0.0283 38 H8 0.3750 -0.5962 -0.9577 H 1 noname 0.0283 39 H9 4.5413 -2.4577 0.3652 H 1 noname 0.0580 40 H10 -0.0365 1.3131 0.8195 H 1 noname 0.0267 41 H11 0.8432 1.3763 -0.7473 H 1 noname 0.0267 42 H12 1.5010 -3.4096 -1.8230 H 1 noname 0.0559 43 H13 1.7914 -1.7993 -4.3171 H 1 noname 0.1237 44 H14 -0.5471 -1.9698 -1.8705 H 1 noname 0.0251 45 H15 -0.4152 -3.0637 -3.2685 H 1 noname 0.0251 46 H16 -0.0282 -1.3359 -3.4508 H 1 noname 0.0251 47 H17 7.1000 0.1122 -0.3230 H 1 noname 0.2213 48 H18 3.8683 -2.9749 -3.8988 H 1 noname 0.0574 49 H19 1.9435 -3.7924 -6.0758 H 1 noname 0.0291 50 H20 3.6805 -3.9630 -6.1371 H 1 noname 0.0291 51 H21 2.2443 -1.3168 -6.0683 H 1 noname 0.0316 52 H22 3.9786 -1.4798 -6.0093 H 1 noname 0.0316 53 H23 3.1748 0.0871 -8.1054 H 1 noname 0.0625 54 H24 3.1238 -4.2109 -8.1080 H 1 noname 0.0625 55 H25 3.5830 -6.7300 -2.2026 H 1 noname 0.0570 56 H26 4.4089 -7.5720 -3.5793 H 1 noname 0.0570 57 H27 3.3111 -0.0264 -10.5088 H 1 noname 0.0622 58 H28 3.2499 -4.2541 -10.3804 H 1 noname 0.0622 59 H29 6.0047 -7.1081 -1.7435 H 1 noname 0.0254 60 H30 5.6084 -5.3757 -1.8427 H 1 noname 0.0254 61 H31 6.4106 -6.1848 -3.2102 H 1 noname 0.0254 62 H32 3.3502 -2.1810 -11.6576 H 1 noname 0.0622 @BOND 1 1 15 2 2 2 16 1 3 2 47 1 4 3 16 2 5 4 21 1 6 4 26 1 7 5 21 2 8 6 9 1 9 6 13 1 10 6 15 1 11 17 7 1 12 19 7 1 13 7 43 1 14 8 9 1 15 8 10 1 16 8 11 1 17 8 31 1 18 9 12 1 19 9 32 1 20 10 13 1 21 10 33 1 22 10 34 1 23 11 14 1 24 11 35 1 25 11 36 1 26 12 14 1 27 12 37 1 28 12 38 1 29 13 16 1 30 13 39 1 31 14 40 1 32 14 41 1 33 15 17 1 34 17 18 1 35 17 42 1 36 18 44 1 37 18 45 1 38 18 46 1 39 19 20 1 40 19 21 1 41 19 48 1 42 20 22 1 43 20 49 1 44 20 50 1 45 22 23 1 46 22 51 1 47 22 52 1 48 23 24 2 49 23 25 1 50 24 27 1 51 24 53 1 52 25 28 2 53 25 54 1 54 26 29 1 55 26 55 1 56 26 56 1 57 27 30 2 58 27 57 1 59 28 30 1 60 28 58 1 61 29 59 1 62 29 60 1 63 29 61 1 64 30 62 1 @SUBSTRUCTURE 1 noname 1