@MOLECULE 76965455 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1174 -1.5542 -2.3634 O.3 1 noname -0.2038 2 O2 -2.2234 -1.2335 -1.9974 O.2 1 noname -0.2497 3 N1 1.2204 -3.1320 0.6020 N.3 1 noname -0.3015 4 C1 -0.8762 -1.3252 0.0909 C.3 1 noname 0.1004 5 C2 -0.2478 -2.6597 0.8166 C.3 1 noname 0.0464 6 C3 -2.3973 -1.2060 0.6580 C.3 1 noname -0.0287 7 C4 -2.7842 -1.7835 2.0500 C.3 1 noname -0.0335 8 C5 0.0184 -0.1158 0.4994 C.2 1 noname -0.0472 9 C6 -0.5192 -2.6061 2.2800 C.2 1 noname -0.0758 10 C7 -1.1014 -1.3579 -1.4513 C.2 1 noname 0.1463 11 C8 -1.6937 -2.2465 2.8360 C.2 1 noname -0.0810 12 C9 1.3227 0.1211 -0.0392 C.2 1 noname -0.0522 13 C10 -0.3406 0.8492 1.4929 C.2 1 noname -0.0522 14 C11 1.7399 -4.3576 1.3184 C.3 1 noname -0.0130 15 C12 1.6598 -3.3079 -0.7962 C.3 1 noname -0.0130 16 C13 2.2143 1.0983 0.4531 C.2 1 noname -0.0593 17 C14 0.5176 1.8747 1.9313 C.2 1 noname -0.0593 18 C15 1.8178 1.9995 1.4416 C.2 1 noname -0.0613 19 C16 -0.2031 -2.3433 -3.5659 C.3 1 noname 0.0536 20 C17 0.4536 -1.6825 -4.7615 C.3 1 noname -0.0409 21 H1 -0.8661 -3.4785 0.4540 H 1 noname 0.0526 22 H2 -3.0953 -1.7766 0.0510 H 1 noname 0.0285 23 H3 -2.7360 -0.1708 0.5657 H 1 noname 0.0285 24 H4 -3.4481 -2.6551 1.9394 H 1 noname 0.0310 25 H5 -3.3230 -1.0114 2.6106 H 1 noname 0.0310 26 H6 0.1555 -2.8776 2.9407 H 1 noname 0.0589 27 H7 -1.8191 -2.3200 3.8266 H 1 noname 0.0573 28 H8 1.6824 -0.3965 -0.8238 H 1 noname 0.0625 29 H9 -1.2431 0.8301 1.9354 H 1 noname 0.0625 30 H10 2.6888 -3.6059 -0.9902 H 1 noname 0.0394 31 H11 0.9825 -3.9804 -1.3247 H 1 noname 0.0394 32 H12 1.6300 -2.3599 -1.2557 H 1 noname 0.0394 33 H13 2.7807 -4.5262 1.0419 H 1 noname 0.0394 34 H14 1.1435 -5.2246 1.0343 H 1 noname 0.0394 35 H15 1.6701 -4.2058 2.3955 H 1 noname 0.0394 36 H16 3.1643 1.1659 0.0804 H 1 noname 0.0622 37 H17 0.1852 2.5513 2.6165 H 1 noname 0.0622 38 H18 2.4523 2.7223 1.7794 H 1 noname 0.0622 39 H19 -1.2495 -2.5472 -3.7928 H 1 noname 0.0570 40 H20 0.3312 -3.2783 -3.3974 H 1 noname 0.0570 41 H21 0.3537 -2.3283 -5.6339 H 1 noname 0.0254 42 H22 -0.0309 -0.7265 -4.9598 H 1 noname 0.0254 43 H23 1.5102 -1.5176 -4.5506 H 1 noname 0.0254 @BOND 1 1 10 1 2 1 19 1 3 2 10 2 4 5 3 1 5 3 14 1 6 3 15 1 7 4 5 1 8 4 6 1 9 4 8 1 10 4 10 1 11 5 9 1 12 5 21 1 13 6 7 1 14 6 22 1 15 6 23 1 16 7 11 1 17 7 24 1 18 7 25 1 19 8 12 2 20 8 13 1 21 9 11 2 22 9 26 1 23 11 27 1 24 12 16 1 25 12 28 1 26 13 17 2 27 13 29 1 28 14 33 1 29 14 34 1 30 14 35 1 31 15 30 1 32 15 31 1 33 15 32 1 34 16 18 2 35 16 36 1 36 17 18 1 37 17 37 1 38 18 38 1 39 19 20 1 40 19 39 1 41 19 40 1 42 20 41 1 43 20 42 1 44 20 43 1 @SUBSTRUCTURE 1 noname 1