@MOLECULE 73425394 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 -4.7084 2.8193 -3.7325 O.3 1 noname -0.2731 2 O2 -2.9786 2.2076 -5.7897 O.3 1 noname -0.2669 3 O3 -5.6636 3.5518 -2.5425 O.3 1 noname -0.2722 4 O4 -7.3067 4.3283 -0.4527 O.3 1 noname -0.2680 5 N1 0.2020 2.6204 -0.2414 N.3 1 noname -0.2986 6 C1 -1.1365 1.9974 -0.3879 C.3 1 noname 0.0396 7 C2 -1.6378 2.2413 -1.7783 C.2 1 noname -0.0377 8 C3 -2.0422 2.5237 0.7649 C.3 1 noname 0.0213 9 C4 -0.7032 2.0724 -2.8605 C.2 1 noname -0.0456 10 C5 1.2234 2.0787 -1.1841 C.3 1 noname 0.0026 11 C6 -2.9924 2.6149 -2.0708 C.2 1 noname 0.0047 12 C7 0.7588 2.0149 -2.6640 C.3 1 noname 0.0160 13 C8 -3.3900 3.0258 0.3710 C.2 1 noname -0.0431 14 C9 -3.8648 3.0384 -1.0005 C.2 1 noname -0.0053 15 C10 -1.1790 2.0573 -4.1971 C.2 1 noname -0.0212 16 C11 -3.4125 2.5692 -3.4485 C.2 1 noname 0.0323 17 C12 0.0891 4.0666 -0.4236 C.3 1 noname -0.0127 18 C13 -2.5363 2.2760 -4.5161 C.2 1 noname 0.0273 19 C14 -5.2102 3.5032 -1.2719 C.2 1 noname 0.0374 20 C15 -4.2377 3.4501 1.4472 C.2 1 noname -0.0611 21 C16 -6.0482 3.9058 -0.2071 C.2 1 noname 0.0207 22 C17 -5.5570 3.8619 1.1143 C.2 1 noname -0.0214 23 C18 -3.3809 0.8771 -6.0803 C.3 1 noname 0.0424 24 C19 -8.1938 3.2201 -0.4147 C.3 1 noname 0.0424 25 H1 -1.0521 0.9142 -0.2355 H 1 noname 0.0521 26 H2 -2.1506 1.7491 1.5242 H 1 noname 0.0335 27 H3 -1.5558 3.3577 1.2709 H 1 noname 0.0335 28 H4 1.5298 1.0854 -0.8563 H 1 noname 0.0434 29 H5 2.1190 2.6985 -1.1419 H 1 noname 0.0434 30 H6 1.1527 1.1117 -3.1299 H 1 noname 0.0329 31 H7 1.1722 2.8478 -3.2328 H 1 noname 0.0329 32 H8 -0.5174 1.8824 -4.9534 H 1 noname 0.0654 33 H9 1.0725 4.5242 -0.3160 H 1 noname 0.0394 34 H10 -0.5863 4.4758 0.3277 H 1 noname 0.0394 35 H11 -0.3032 4.2779 -1.4184 H 1 noname 0.0394 36 H12 -3.9074 3.4561 2.4122 H 1 noname 0.0626 37 H13 -6.1815 4.1404 1.8712 H 1 noname 0.0651 38 H14 -4.8492 2.7542 -4.7001 H 1 noname 0.2183 39 H15 -6.5847 3.8866 -2.5481 H 1 noname 0.2183 40 H16 -3.7380 0.8219 -7.1086 H 1 noname 0.0535 41 H17 -4.1813 0.5831 -5.4014 H 1 noname 0.0535 42 H18 -2.5321 0.2051 -5.9539 H 1 noname 0.0535 43 H19 -9.2099 3.5612 -0.6130 H 1 noname 0.0535 44 H20 -8.1523 2.7551 0.5702 H 1 noname 0.0535 45 H21 -7.9002 2.4935 -1.1723 H 1 noname 0.0535 @BOND 1 1 16 1 2 1 38 1 3 2 18 1 4 2 23 1 5 3 19 1 6 3 39 1 7 4 21 1 8 4 24 1 9 5 6 1 10 5 10 1 11 5 17 1 12 6 7 1 13 6 8 1 14 6 25 1 15 7 9 1 16 7 11 2 17 8 13 1 18 8 26 1 19 8 27 1 20 9 12 1 21 9 15 2 22 10 12 1 23 10 28 1 24 10 29 1 25 11 14 1 26 11 16 1 27 12 30 1 28 12 31 1 29 13 14 2 30 13 20 1 31 14 19 1 32 15 18 1 33 15 32 1 34 16 18 2 35 17 33 1 36 17 34 1 37 17 35 1 38 19 21 2 39 20 22 2 40 20 36 1 41 21 22 1 42 22 37 1 43 23 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 24 44 1 48 24 45 1 @SUBSTRUCTURE 1 noname 1