@MOLECULE 71587425 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 4.1594 -1.1544 -0.8207 O.3 1 noname -0.2757 2 N1 1.0402 1.3144 -4.0786 N.3 1 noname -0.0814 3 N2 1.1814 0.3957 0.1163 N.3 1 noname -0.0254 4 N3 -0.3288 0.6520 2.4688 N.2 1 noname -0.2391 5 C1 -1.2216 3.9932 -3.1050 C.3 1 noname 0.0114 6 C2 -2.6455 3.4384 -3.0299 C.3 1 noname -0.0492 7 C3 -0.2745 2.8885 -3.2237 C.2 1 noname -0.0503 8 C4 -3.6380 4.5962 -2.9055 C.3 1 noname -0.0532 9 C5 0.1897 2.3070 -4.4024 C.2 1 noname -0.1254 10 C6 0.3440 2.2069 -2.1866 C.2 1 noname -0.0368 11 C7 1.1394 1.2112 -2.7488 C.2 1 noname -0.1071 12 C8 -5.0619 4.0414 -2.8303 C.3 1 noname -0.0561 13 C9 1.9975 0.3469 -2.1037 C.2 1 noname -0.0230 14 C10 -0.1827 2.7058 -5.7566 C.3 1 noname 0.0035 15 C11 2.0511 0.0430 -0.7996 C.2 1 noname -0.0489 16 C12 -6.0544 5.1991 -2.7059 C.3 1 noname -0.0654 17 C13 3.0937 -0.5942 -0.2100 C.2 1 noname -0.0195 18 C14 1.5922 0.0123 1.2996 C.2 1 noname -0.0405 19 C15 2.8340 -0.5492 1.1564 C.2 1 noname 0.0088 20 C16 0.8554 0.1357 2.4123 C.2 1 noname 0.0059 21 C17 1.1887 -0.2344 3.6578 C.2 1 noname -0.0034 22 C18 0.1723 0.0882 4.4445 C.2 1 noname -0.0125 23 C19 3.8726 -2.5120 -1.1222 C.3 1 noname 0.0424 24 C20 -0.7595 0.6391 3.6702 C.2 1 noname 0.0040 25 H1 -1.1308 4.6446 -3.9743 H 1 noname 0.0316 26 H2 -1.0050 4.5619 -2.2007 H 1 noname 0.0316 27 H3 -2.8620 2.8698 -3.9342 H 1 noname 0.0270 28 H4 -2.7362 2.7871 -2.1606 H 1 noname 0.0270 29 H5 -3.5472 5.2475 -3.7747 H 1 noname 0.0266 30 H6 -3.4214 5.1648 -2.0012 H 1 noname 0.0266 31 H7 0.2360 2.4000 -1.1909 H 1 noname 0.0645 32 H8 1.5119 0.7561 -4.7163 H 1 noname 0.1524 33 H9 -5.2784 3.4727 -3.7347 H 1 noname 0.0264 34 H10 -5.1526 3.3900 -1.9611 H 1 noname 0.0264 35 H11 2.6615 -0.1092 -2.6792 H 1 noname 0.0660 36 H12 -0.6481 1.8634 -6.2684 H 1 noname 0.0293 37 H13 -0.8867 3.5366 -5.7100 H 1 noname 0.0293 38 H14 0.7087 3.0150 -6.3023 H 1 noname 0.0293 39 H15 -7.0688 4.8039 -2.6524 H 1 noname 0.0230 40 H16 -5.9636 5.8505 -3.5752 H 1 noname 0.0230 41 H17 -5.8378 5.7678 -1.8016 H 1 noname 0.0230 42 H18 0.3541 0.8715 -0.0571 H 1 noname 0.1343 43 H19 3.4478 -0.8712 1.9047 H 1 noname 0.0668 44 H20 2.0344 -0.6670 3.9367 H 1 noname 0.0646 45 H21 0.1166 -0.0537 5.4227 H 1 noname 0.0639 46 H22 4.7331 -2.9643 -1.6153 H 1 noname 0.0535 47 H23 3.0071 -2.5626 -1.7829 H 1 noname 0.0535 48 H24 3.6575 -3.0514 -0.1997 H 1 noname 0.0535 49 H25 -1.6374 0.9808 3.9744 H 1 noname 0.0839 @BOND 1 1 17 1 2 1 23 1 3 2 9 1 4 2 11 1 5 2 32 1 6 3 15 1 7 3 18 1 8 3 42 1 9 4 20 1 10 4 24 2 11 5 6 1 12 5 7 1 13 5 25 1 14 5 26 1 15 6 8 1 16 6 27 1 17 6 28 1 18 7 9 2 19 7 10 1 20 8 12 1 21 8 29 1 22 8 30 1 23 9 14 1 24 10 11 2 25 10 31 1 26 11 13 1 27 12 16 1 28 12 33 1 29 12 34 1 30 13 15 2 31 13 35 1 32 14 36 1 33 14 37 1 34 14 38 1 35 15 17 1 36 16 39 1 37 16 40 1 38 16 41 1 39 17 19 2 40 18 19 1 41 18 20 2 42 19 43 1 43 20 21 1 44 21 22 2 45 21 44 1 46 22 24 1 47 22 45 1 48 23 46 1 49 23 47 1 50 23 48 1 51 24 49 1 @SUBSTRUCTURE 1 noname 1