@MOLECULE 76972062 41 42 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2181 -2.5317 3.4525 O.2 1 noname -0.2966 2 N1 -3.1678 -0.9914 -0.7133 N.3 1 noname -0.3025 3 C1 -3.9713 -1.9025 -1.5938 C.3 1 noname -0.0018 4 C2 -2.1838 -0.0275 -1.3514 C.3 1 noname -0.0018 5 C3 -2.4347 0.3380 -2.8240 C.3 1 noname -0.0403 6 C4 -3.4433 -2.1345 -3.0370 C.3 1 noname -0.0403 7 C5 -2.8044 -0.8883 -3.7107 C.3 1 noname -0.0509 8 C6 -2.5767 -1.9016 0.2961 C.3 1 noname 0.0080 9 C7 -1.6209 -1.3548 1.3671 C.3 1 noname 0.0322 10 C8 -2.3353 -0.3291 2.2482 C.3 1 noname -0.0540 11 C9 -1.0358 -2.4959 2.2164 C.2 1 noname 0.0932 12 C10 -0.2482 -3.5553 1.5323 C.2 1 noname -0.0287 13 C11 -0.3258 -4.8450 2.1523 C.2 1 noname -0.0208 14 C12 0.5415 -3.3332 0.3458 C.2 1 noname -0.0208 15 C13 0.3940 -5.9404 1.5801 C.2 1 noname -0.0538 16 C14 1.2551 -4.4294 -0.2259 C.2 1 noname -0.0538 17 C15 1.1727 -5.7161 0.3994 C.2 1 noname -0.0384 18 C16 1.9063 -6.8344 -0.1861 C.3 1 noname 0.0004 19 H1 -2.1290 0.8834 -0.7552 H 1 noname 0.0430 20 H2 -1.2196 -0.5343 -1.3120 H 1 noname 0.0430 21 H3 -5.0021 -1.5507 -1.6363 H 1 noname 0.0430 22 H4 -4.0247 -2.8808 -1.1162 H 1 noname 0.0430 23 H5 -3.2290 1.0820 -2.8835 H 1 noname 0.0279 24 H6 -1.5597 0.8416 -3.2349 H 1 noname 0.0279 25 H7 -4.2516 -2.5118 -3.6634 H 1 noname 0.0279 26 H8 -2.6413 -2.8669 -2.9458 H 1 noname 0.0279 27 H9 -3.4324 -0.5613 -4.5394 H 1 noname 0.0267 28 H10 -1.8812 -1.2608 -4.1545 H 1 noname 0.0267 29 H11 -3.3693 -2.4761 0.7757 H 1 noname 0.0438 30 H12 -1.9888 -2.6199 -0.2753 H 1 noname 0.0438 31 H13 -0.7800 -0.8733 0.8832 H 1 noname 0.0397 32 H14 -1.6432 0.0478 3.0013 H 1 noname 0.0238 33 H15 -3.1853 -0.8020 2.7401 H 1 noname 0.0238 34 H16 -2.6866 0.4980 1.6312 H 1 noname 0.0238 35 H17 -0.8882 -4.9802 2.9924 H 1 noname 0.0630 36 H18 0.5893 -2.4068 -0.0783 H 1 noname 0.0630 37 H19 0.3534 -6.8663 2.0060 H 1 noname 0.0625 38 H20 1.8158 -4.2986 -1.0678 H 1 noname 0.0625 39 H21 1.5592 -7.0027 -1.2056 H 1 noname 0.0279 40 H22 1.7358 -7.7319 0.4085 H 1 noname 0.0279 41 H23 2.9715 -6.6036 -0.1983 H 1 noname 0.0279 @BOND 1 1 11 2 2 2 3 1 3 2 4 1 4 2 8 1 5 3 6 1 6 3 21 1 7 3 22 1 8 4 5 1 9 4 19 1 10 4 20 1 11 5 7 1 12 5 23 1 13 5 24 1 14 6 7 1 15 6 25 1 16 6 26 1 17 7 27 1 18 7 28 1 19 8 9 1 20 8 29 1 21 8 30 1 22 9 10 1 23 9 11 1 24 9 31 1 25 10 32 1 26 10 33 1 27 10 34 1 28 11 12 1 29 12 13 2 30 12 14 1 31 13 15 1 32 13 35 1 33 14 16 2 34 14 36 1 35 15 17 2 36 15 37 1 37 16 17 1 38 16 38 1 39 17 18 1 40 18 39 1 41 18 40 1 42 18 41 1 @SUBSTRUCTURE 1 noname 1