@MOLECULE 76970002 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4277 0.2393 3.4000 O.3 1 noname -0.3866 2 O2 -3.7497 0.2524 6.9291 O.3 1 noname -0.2772 3 N1 -0.0920 0.0358 0.3278 N.3 1 noname -0.2968 4 N2 -5.0160 -1.0011 1.6796 N.2 1 noname -0.2489 5 C1 2.1308 1.3009 0.8060 C.3 1 noname -0.0311 6 C2 -0.3825 1.2618 1.1874 C.3 1 noname 0.0402 7 C3 0.9431 2.0415 1.5004 C.3 1 noname -0.0312 8 C4 2.1988 -0.1948 1.3374 C.3 1 noname -0.0078 9 C5 1.7977 1.3063 -0.7295 C.3 1 noname -0.0369 10 C6 0.8672 -0.9409 0.9504 C.3 1 noname 0.0052 11 C7 0.5000 0.4688 -0.9858 C.3 1 noname -0.0011 12 C8 -1.2403 0.9336 2.4455 C.3 1 noname 0.0953 13 C9 2.5442 -0.3291 2.7515 C.2 1 noname -0.0924 14 C10 -2.5595 0.2604 2.1814 C.2 1 noname -0.0198 15 C11 3.7021 0.1008 3.2594 C.2 1 noname -0.0973 16 C12 -3.4133 -0.1227 3.2493 C.2 1 noname 0.0116 17 C13 -3.0447 0.0344 0.8622 C.2 1 noname -0.0214 18 C14 -4.6564 -0.7563 2.9583 C.2 1 noname 0.0247 19 C15 -3.1168 0.1352 4.6125 C.2 1 noname -0.0009 20 C16 -4.2496 -0.6275 0.6296 C.2 1 noname -0.0104 21 C17 -5.5508 -1.0886 3.9919 C.2 1 noname -0.0024 22 C18 -4.0477 -0.1029 5.6355 C.2 1 noname 0.0058 23 C19 -5.2602 -0.7300 5.3201 C.2 1 noname -0.0128 24 C20 -4.1901 1.5929 7.2061 C.3 1 noname 0.0423 25 H1 3.0569 1.8493 0.9759 H 1 noname 0.0310 26 H2 -0.9996 1.9709 0.6069 H 1 noname 0.0497 27 H3 0.8759 3.0765 1.1347 H 1 noname 0.0286 28 H4 1.1305 2.1363 2.5695 H 1 noname 0.0286 29 H5 2.9947 -0.6809 0.7846 H 1 noname 0.0361 30 H6 1.6383 2.3309 -1.0907 H 1 noname 0.0282 31 H7 2.6291 0.8984 -1.3022 H 1 noname 0.0282 32 H8 0.4033 -1.4650 1.7712 H 1 noname 0.0436 33 H9 1.0847 -1.7379 0.2555 H 1 noname 0.0436 34 H10 -0.2228 1.0356 -1.5768 H 1 noname 0.0430 35 H11 0.7456 -0.4059 -1.5948 H 1 noname 0.0430 36 H12 -1.4660 1.8839 2.9349 H 1 noname 0.0668 37 H13 1.9315 -0.7852 3.3796 H 1 noname 0.0573 38 H14 -0.4580 -0.6973 3.1654 H 1 noname 0.2109 39 H15 4.3697 0.5515 2.6781 H 1 noname 0.0534 40 H16 3.9223 -0.0270 4.2169 H 1 noname 0.0534 41 H17 -2.5610 0.3539 0.0270 H 1 noname 0.0642 42 H18 -2.2413 0.5528 4.9074 H 1 noname 0.0657 43 H19 -4.5669 -0.8041 -0.3247 H 1 noname 0.0839 44 H20 -6.4289 -1.5537 3.7905 H 1 noname 0.0646 45 H21 -5.9417 -0.9075 6.0607 H 1 noname 0.0650 46 H22 -3.9430 1.8510 8.2358 H 1 noname 0.0535 47 H23 -5.2688 1.6575 7.0641 H 1 noname 0.0535 48 H24 -3.6922 2.2862 6.5282 H 1 noname 0.0535 @BOND 1 12 1 1 2 1 38 1 3 2 22 1 4 2 24 1 5 3 6 1 6 3 10 1 7 3 11 1 8 4 18 2 9 4 20 1 10 5 7 1 11 5 8 1 12 5 9 1 13 5 25 1 14 6 7 1 15 6 12 1 16 6 26 1 17 7 27 1 18 7 28 1 19 8 10 1 20 8 13 1 21 8 29 1 22 9 11 1 23 9 30 1 24 9 31 1 25 10 32 1 26 10 33 1 27 11 34 1 28 11 35 1 29 12 14 1 30 12 36 1 31 13 15 2 32 13 37 1 33 14 16 2 34 14 17 1 35 15 39 1 36 15 40 1 37 16 18 1 38 16 19 1 39 17 20 2 40 17 41 1 41 18 21 1 42 19 22 2 43 19 42 1 44 20 43 1 45 21 23 2 46 21 44 1 47 22 23 1 48 23 45 1 49 24 46 1 50 24 47 1 51 24 48 1 @SUBSTRUCTURE 1 noname 1