@MOLECULE 70560467 58 62 1 SMALL USER_CHARGES @ATOM 1 O1 6.4105 3.5634 3.2904 O.3 1 noname -0.2818 2 O2 2.4550 4.2453 4.2187 O.3 1 noname -0.2089 3 O3 2.1107 2.0890 3.6672 O.2 1 noname -0.2566 4 O4 -2.7173 0.1110 -3.7499 O.3 1 noname -0.2661 5 O5 -4.1716 0.6528 -1.5199 O.3 1 noname -0.2650 6 N1 3.3077 2.9558 -0.3657 N.3 1 noname -0.2942 7 N2 0.0048 1.7154 0.7134 N.3 1 noname -0.0849 8 C1 5.3819 2.7298 1.0844 C.3 1 noname 0.0053 9 C2 4.4940 2.0334 2.1808 C.3 1 noname 0.0002 10 C3 2.4580 2.3896 0.7543 C.3 1 noname 0.0488 11 C4 3.2105 1.3699 1.6430 C.3 1 noname -0.0245 12 C5 4.5614 3.6170 0.0860 C.3 1 noname 0.0048 13 C6 6.5245 3.5429 1.8317 C.3 1 noname 0.0653 14 C7 1.2553 1.7425 0.1956 C.2 1 noname -0.1134 15 C8 3.5627 2.1364 -1.5955 C.3 1 noname 0.0030 16 C9 1.2843 1.1601 -1.0768 C.2 1 noname -0.0389 17 C10 2.5052 1.0517 -1.9301 C.3 1 noname 0.0238 18 C11 4.1598 2.9514 3.2555 C.2 1 noname 0.0938 19 C12 -0.0398 0.9066 -1.4009 C.2 1 noname -0.0317 20 C13 7.9424 3.0218 1.5225 C.3 1 noname -0.0378 21 C14 5.1553 3.6759 3.7766 C.2 1 noname 0.0082 22 C15 -0.7962 1.1861 -0.2238 C.2 1 noname -0.0868 23 C16 2.8847 3.0694 3.7137 C.2 1 noname 0.1095 24 C17 -0.6469 0.5479 -2.6333 C.2 1 noname 0.0040 25 C18 -2.2154 1.0629 -0.2050 C.2 1 noname -0.0018 26 C19 -2.0708 0.4589 -2.6170 C.2 1 noname 0.0372 27 C20 -2.8251 0.7234 -1.4524 C.2 1 noname 0.0413 28 C21 1.0865 4.6077 4.1083 C.3 1 noname 0.0457 29 C22 -2.8593 -1.3010 -3.7993 C.3 1 noname 0.0424 30 C23 -4.6951 1.9251 -1.8715 C.3 1 noname 0.0424 31 H1 5.7962 1.9366 0.4510 H 1 noname 0.0349 32 H2 5.1042 1.2386 2.6254 H 1 noname 0.0360 33 H3 2.1215 3.2166 1.3876 H 1 noname 0.0531 34 H4 2.5748 1.0778 2.4789 H 1 noname 0.0293 35 H5 3.5015 0.5273 1.0158 H 1 noname 0.0293 36 H6 4.3200 4.5686 0.5596 H 1 noname 0.0434 37 H7 5.1934 3.8469 -0.7718 H 1 noname 0.0434 38 H8 6.5242 4.5937 1.5268 H 1 noname 0.0609 39 H9 3.6889 2.7975 -2.4529 H 1 noname 0.0434 40 H10 4.5195 1.6269 -1.4813 H 1 noname 0.0434 41 H11 2.2229 1.1310 -2.9800 H 1 noname 0.0330 42 H12 2.9412 0.0729 -1.7303 H 1 noname 0.0330 43 H13 -0.2616 2.0206 1.5948 H 1 noname 0.1525 44 H14 8.0881 2.9839 0.4429 H 1 noname 0.0257 45 H15 8.0613 2.0222 1.9405 H 1 noname 0.0257 46 H16 8.6800 3.6910 1.9654 H 1 noname 0.0257 47 H17 4.9713 4.2989 4.5236 H 1 noname 0.0900 48 H18 -0.1008 0.3657 -3.4753 H 1 noname 0.0658 49 H19 -2.7614 1.2078 0.6442 H 1 noname 0.0671 50 H20 0.9304 5.5827 4.5701 H 1 noname 0.0536 51 H21 0.4716 3.8635 4.6143 H 1 noname 0.0536 52 H22 0.8070 4.6553 3.0559 H 1 noname 0.0536 53 H23 -3.3813 -1.5819 -4.7140 H 1 noname 0.0535 54 H24 -3.4321 -1.6390 -2.9357 H 1 noname 0.0535 55 H25 -1.8736 -1.7660 -3.7861 H 1 noname 0.0535 56 H26 -5.7823 1.8681 -1.9261 H 1 noname 0.0535 57 H27 -4.4071 2.6575 -1.1175 H 1 noname 0.0535 58 H28 -4.2980 2.2261 -2.8409 H 1 noname 0.0535 @BOND 1 1 13 1 2 1 21 1 3 2 23 1 4 2 28 1 5 3 23 2 6 4 26 1 7 4 29 1 8 5 27 1 9 5 30 1 10 6 10 1 11 6 12 1 12 6 15 1 13 7 14 1 14 7 22 1 15 7 43 1 16 8 9 1 17 8 12 1 18 8 13 1 19 8 31 1 20 9 11 1 21 9 18 1 22 9 32 1 23 10 11 1 24 10 14 1 25 10 33 1 26 11 34 1 27 11 35 1 28 12 36 1 29 12 37 1 30 13 20 1 31 13 38 1 32 14 16 2 33 15 17 1 34 15 39 1 35 15 40 1 36 16 17 1 37 16 19 1 38 17 41 1 39 17 42 1 40 18 21 2 41 18 23 1 42 19 22 1 43 19 24 2 44 20 44 1 45 20 45 1 46 20 46 1 47 21 47 1 48 22 25 2 49 24 26 1 50 24 48 1 51 25 27 1 52 25 49 1 53 26 27 2 54 28 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 30 58 1 @SUBSTRUCTURE 1 noname 1