@MOLECULE 76957949 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4126 -5.3500 -0.7434 O.2 1 noname -0.2938 2 O2 -0.0879 -8.3788 -1.0793 O.3 1 noname -0.3946 3 N1 0.7671 -3.4068 2.7752 N.3 1 noname -0.2978 4 N2 1.8793 1.8083 0.4995 N.3 1 noname -0.0863 5 N3 0.3714 -6.0490 0.4236 N.3 1 noname -0.0742 6 C1 1.0048 -2.6900 1.4872 C.3 1 noname 0.0390 7 C2 -0.3158 -2.1645 1.0237 C.2 1 noname -0.0338 8 C3 2.2015 -1.6916 1.6282 C.3 1 noname 0.0279 9 C4 -0.2348 -4.5322 2.7008 C.3 1 noname 0.0132 10 C5 -1.2047 -4.4291 1.4875 C.3 1 noname 0.0640 11 C6 1.8912 -0.3309 1.1524 C.2 1 noname -0.0316 12 C7 -0.5025 -0.8409 0.5821 C.2 1 noname -0.0209 13 C8 0.6356 -0.0087 0.6554 C.2 1 noname -0.0232 14 C9 -1.3352 -3.0509 1.0420 C.2 1 noname -0.0507 15 C10 0.6586 1.3153 0.2346 C.2 1 noname -0.0867 16 C11 0.3482 -2.4481 3.7964 C.3 1 noname -0.0127 17 C12 2.6387 0.8393 1.0769 C.2 1 noname -0.1250 18 C13 -1.6875 -0.2554 0.0135 C.2 1 noname -0.0415 19 C14 -0.7446 -5.3156 0.3126 C.2 1 noname 0.0427 20 C15 -0.5021 1.8777 -0.3498 C.2 1 noname -0.0440 21 C16 -1.6830 1.0960 -0.4499 C.2 1 noname -0.0472 22 C17 1.1419 -6.3379 -0.7214 C.3 1 noname 0.0344 23 C18 1.2211 -7.8537 -0.9137 C.3 1 noname 0.0587 24 C19 2.5522 -5.7722 -0.5430 C.3 1 noname -0.0471 25 H1 1.3802 -3.4243 0.7734 H 1 noname 0.0521 26 H2 2.5181 -1.6488 2.6704 H 1 noname 0.0336 27 H3 3.0943 -2.0665 1.1277 H 1 noname 0.0336 28 H4 -0.8116 -4.5668 3.6251 H 1 noname 0.0441 29 H5 0.2880 -5.4774 2.5546 H 1 noname 0.0441 30 H6 -2.1808 -4.7962 1.7773 H 1 noname 0.0454 31 H7 -2.2244 -2.7438 0.7337 H 1 noname 0.0588 32 H8 0.1747 -2.9714 4.7367 H 1 noname 0.0394 33 H9 -0.5718 -1.9574 3.4785 H 1 noname 0.0394 34 H10 1.1293 -1.7006 3.9353 H 1 noname 0.0394 35 H11 3.5991 0.9522 1.4014 H 1 noname 0.0792 36 H12 -2.5398 -0.8111 -0.0594 H 1 noname 0.0629 37 H13 2.1730 2.7130 0.3091 H 1 noname 0.1522 38 H14 -0.4898 2.8370 -0.6962 H 1 noname 0.0642 39 H15 -2.5287 1.4995 -0.8529 H 1 noname 0.0623 40 H16 0.6491 -6.3812 1.2916 H 1 noname 0.1314 41 H17 0.6765 -5.8844 -1.5965 H 1 noname 0.0490 42 H18 1.6865 -8.3072 -0.0386 H 1 noname 0.0579 43 H19 1.8167 -8.0770 -1.7988 H 1 noname 0.0579 44 H20 3.1479 -5.9955 -1.4281 H 1 noname 0.0247 45 H21 2.4959 -4.6923 -0.4059 H 1 noname 0.0247 46 H22 3.0177 -6.2257 0.3321 H 1 noname 0.0247 47 H23 -0.0372 -9.3497 -1.2025 H 1 noname 0.2100 @BOND 1 1 19 2 2 2 23 1 3 2 47 1 4 3 6 1 5 3 9 1 6 3 16 1 7 4 15 1 8 4 17 1 9 4 37 1 10 5 19 1 11 22 5 1 12 5 40 1 13 6 7 1 14 6 8 1 15 6 25 1 16 7 12 1 17 7 14 2 18 8 11 1 19 8 26 1 20 8 27 1 21 9 10 1 22 9 28 1 23 9 29 1 24 10 14 1 25 10 19 1 26 10 30 1 27 11 13 1 28 11 17 2 29 12 13 2 30 12 18 1 31 13 15 1 32 14 31 1 33 15 20 2 34 16 32 1 35 16 33 1 36 16 34 1 37 17 35 1 38 18 21 2 39 18 36 1 40 20 21 1 41 20 38 1 42 21 39 1 43 22 23 1 44 22 24 1 45 22 41 1 46 23 42 1 47 23 43 1 48 24 44 1 49 24 45 1 50 24 46 1 @SUBSTRUCTURE 1 noname 1