@MOLECULE 92135764 50 49 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2473 1.9682 0.4154 O.2 1 noname -0.2969 2 N1 0.7410 1.8740 -0.6196 N.3 1 noname -0.0804 3 N2 4.2534 4.8020 0.9770 N.3 1 noname -0.3092 4 C1 2.3477 -2.8477 -0.6369 C.3 1 noname -0.0533 5 C2 2.3731 -4.3565 -0.3843 C.3 1 noname -0.0533 6 C3 1.0601 -2.2557 -0.0603 C.3 1 noname -0.0528 7 C4 3.6607 -4.9486 -0.9609 C.3 1 noname -0.0533 8 C5 1.0348 -0.7469 -0.3129 C.3 1 noname -0.0450 9 C6 3.6860 -6.4574 -0.7083 C.3 1 noname -0.0535 10 C7 -0.2528 -0.1548 0.2637 C.3 1 noname 0.0212 11 C8 4.9736 -7.0494 -1.2849 C.3 1 noname -0.0561 12 C9 -0.2770 1.2850 0.0227 C.2 1 noname 0.0372 13 C10 1.0745 3.2137 -0.3331 C.3 1 noname 0.0039 14 C11 2.5150 3.2825 0.1779 C.3 1 noname -0.0273 15 C12 2.8769 4.7362 0.4887 C.3 1 noname -0.0012 16 C13 4.9990 -8.5582 -1.0323 C.3 1 noname -0.0654 17 C14 4.5993 6.1911 1.2740 C.3 1 noname -0.0136 18 C15 4.3785 3.9983 2.1919 C.3 1 noname -0.0136 19 H1 2.3862 -2.6582 -1.7096 H 1 noname 0.0266 20 H2 3.2085 -2.3841 -0.1549 H 1 noname 0.0266 21 H3 1.5123 -4.8201 -0.8663 H 1 noname 0.0266 22 H4 2.3346 -4.5460 0.6884 H 1 noname 0.0266 23 H5 0.1994 -2.7193 -0.5423 H 1 noname 0.0267 24 H6 1.0216 -2.4452 1.0124 H 1 noname 0.0267 25 H7 3.6992 -4.7591 -2.0336 H 1 noname 0.0266 26 H8 4.5214 -4.4850 -0.4789 H 1 noname 0.0266 27 H9 1.0733 -0.5574 -1.3856 H 1 noname 0.0271 28 H10 1.8955 -0.2833 0.1691 H 1 noname 0.0271 29 H11 2.8253 -6.9210 -1.1903 H 1 noname 0.0266 30 H12 3.6475 -6.6469 0.3644 H 1 noname 0.0266 31 H13 -1.1136 -0.6184 -0.2183 H 1 noname 0.0361 32 H14 -0.2913 -0.3443 1.3364 H 1 noname 0.0361 33 H15 5.0121 -6.8599 -2.3576 H 1 noname 0.0264 34 H16 5.8343 -6.5859 -0.8029 H 1 noname 0.0264 35 H17 2.6082 2.6833 1.0836 H 1 noname 0.0293 36 H18 3.1901 2.8952 -0.5851 H 1 noname 0.0293 37 H19 0.3994 3.6010 0.4299 H 1 noname 0.0433 38 H20 0.9813 3.8129 -1.2389 H 1 noname 0.0433 39 H21 1.2484 1.3787 -1.2815 H 1 noname 0.1309 40 H22 2.2018 5.1236 1.2517 H 1 noname 0.0430 41 H23 2.7837 5.3355 -0.4170 H 1 noname 0.0430 42 H24 5.9163 -8.9800 -1.4431 H 1 noname 0.0230 43 H25 4.1382 -9.0218 -1.5143 H 1 noname 0.0230 44 H26 4.9605 -8.7477 0.0404 H 1 noname 0.0230 45 H27 5.4047 4.0473 2.5559 H 1 noname 0.0394 46 H28 5.6255 6.2402 1.6381 H 1 noname 0.0394 47 H29 3.7033 4.3856 2.9549 H 1 noname 0.0394 48 H30 4.1206 2.9626 1.9704 H 1 noname 0.0394 49 H31 3.9241 6.5785 2.0371 H 1 noname 0.0394 50 H32 4.5060 6.7904 0.3683 H 1 noname 0.0394 @BOND 1 1 12 2 2 2 12 1 3 2 13 1 4 2 39 1 5 3 15 1 6 3 17 1 7 3 18 1 8 4 5 1 9 4 6 1 10 4 19 1 11 4 20 1 12 5 7 1 13 5 21 1 14 5 22 1 15 6 8 1 16 6 23 1 17 6 24 1 18 7 9 1 19 7 25 1 20 7 26 1 21 8 10 1 22 8 27 1 23 8 28 1 24 9 11 1 25 9 29 1 26 9 30 1 27 10 12 1 28 10 31 1 29 10 32 1 30 11 16 1 31 11 33 1 32 11 34 1 33 13 14 1 34 13 37 1 35 13 38 1 36 14 15 1 37 14 35 1 38 14 36 1 39 15 40 1 40 15 41 1 41 16 42 1 42 16 43 1 43 16 44 1 44 17 46 1 45 17 49 1 46 17 50 1 47 18 45 1 48 18 47 1 49 18 48 1 @SUBSTRUCTURE 1 noname 1