@MOLECULE 76966889 55 57 1 SMALL USER_CHARGES @ATOM 1 S1 -0.0847 -0.1010 0.0132 S.3 1 noname -0.2278 2 O1 3.7080 2.3145 -2.0383 O.3 1 noname -0.2040 3 O2 4.7437 3.3406 -0.1937 O.2 1 noname -0.2513 4 N1 3.9036 4.1374 -5.1123 N.3 1 noname -0.3009 5 C1 4.1762 1.1766 1.5781 C.3 1 noname -0.0250 6 C2 3.8379 -0.1616 2.3413 C.3 1 noname -0.0493 7 C3 5.6798 1.6543 1.7645 C.3 1 noname -0.0493 8 C4 3.6629 1.1263 0.0895 C.3 1 noname 0.0737 9 C5 6.5391 0.9263 2.8311 C.3 1 noname -0.0530 10 C6 4.9883 -1.2021 2.3224 C.3 1 noname -0.0530 11 C7 6.3500 -0.6256 2.8305 C.3 1 noname -0.0533 12 C8 2.1561 0.9067 0.0251 C.2 1 noname -0.0164 13 C9 4.1096 2.3859 -0.6928 C.2 1 noname 0.1443 14 C10 3.2998 3.1320 -6.0300 C.3 1 noname -0.0017 15 C11 3.2410 5.4606 -5.2835 C.3 1 noname -0.0017 16 C12 3.3333 3.6871 -3.8443 C.3 1 noname 0.0224 17 C13 3.6814 6.3119 -6.5226 C.3 1 noname -0.0404 18 C14 3.9155 3.1772 -7.4325 C.3 1 noname -0.0404 19 C15 3.2355 4.3109 -8.2309 C.3 1 noname -0.0520 20 C16 3.7429 5.7694 -7.9795 C.3 1 noname -0.0520 21 C17 1.1900 1.9327 0.2369 C.2 1 noname -0.0206 22 C18 1.6431 -0.3997 -0.1850 C.2 1 noname 0.0164 23 C19 4.2775 3.4590 -2.6435 C.3 1 noname 0.0691 24 C20 -0.1881 1.6468 0.2599 C.2 1 noname 0.0108 25 H1 3.5721 1.9446 2.0612 H 1 noname 0.0314 26 H2 5.6993 2.7277 1.9531 H 1 noname 0.0270 27 H3 6.1638 1.4274 0.8146 H 1 noname 0.0270 28 H4 2.9389 -0.6061 1.9143 H 1 noname 0.0270 29 H5 3.6912 0.1120 3.3862 H 1 noname 0.0270 30 H6 4.1904 0.3079 -0.4285 H 1 noname 0.0462 31 H7 4.7092 -2.0633 2.9294 H 1 noname 0.0266 32 H8 5.1241 -1.4932 1.2808 H 1 noname 0.0266 33 H9 6.3026 1.3207 3.8193 H 1 noname 0.0266 34 H10 7.5916 1.1703 2.6870 H 1 noname 0.0266 35 H11 6.5622 -1.0178 3.8251 H 1 noname 0.0266 36 H12 7.0988 -1.0512 2.1625 H 1 noname 0.0266 37 H13 2.1595 5.3257 -5.3012 H 1 noname 0.0430 38 H14 3.4395 6.0629 -4.3970 H 1 noname 0.0430 39 H15 2.2254 3.3022 -6.0991 H 1 noname 0.0430 40 H16 3.4997 2.1519 -5.5970 H 1 noname 0.0430 41 H17 3.7442 2.2254 -7.9353 H 1 noname 0.0279 42 H18 4.9862 3.3504 -7.3241 H 1 noname 0.0279 43 H19 3.1564 7.2670 -6.5124 H 1 noname 0.0279 44 H20 4.7225 6.5701 -6.3286 H 1 noname 0.0279 45 H21 2.5267 4.3585 -3.5499 H 1 noname 0.0454 46 H22 2.7704 2.7737 -4.0365 H 1 noname 0.0454 47 H23 3.2196 6.4559 -8.6452 H 1 noname 0.0267 48 H24 4.7977 5.8101 -8.2511 H 1 noname 0.0267 49 H25 2.1575 4.2692 -8.0747 H 1 noname 0.0267 50 H26 3.4123 4.1280 -9.2908 H 1 noname 0.0267 51 H27 1.5034 2.8935 0.3747 H 1 noname 0.0634 52 H28 4.2066 4.3049 -1.9598 H 1 noname 0.0586 53 H29 5.3084 3.2486 -2.9283 H 1 noname 0.0586 54 H30 2.1355 -1.2685 -0.3925 H 1 noname 0.0742 55 H31 -0.9955 2.2581 0.3812 H 1 noname 0.0739 @BOND 1 1 22 1 2 1 24 1 3 2 13 1 4 2 23 1 5 3 13 2 6 4 14 1 7 4 15 1 8 4 16 1 9 5 6 1 10 5 7 1 11 5 8 1 12 5 25 1 13 6 10 1 14 6 28 1 15 6 29 1 16 7 9 1 17 7 26 1 18 7 27 1 19 8 12 1 20 8 13 1 21 8 30 1 22 9 11 1 23 9 33 1 24 9 34 1 25 10 11 1 26 10 31 1 27 10 32 1 28 11 35 1 29 11 36 1 30 12 21 1 31 12 22 2 32 14 18 1 33 14 39 1 34 14 40 1 35 15 17 1 36 15 37 1 37 15 38 1 38 16 23 1 39 16 45 1 40 16 46 1 41 17 20 1 42 17 43 1 43 17 44 1 44 18 19 1 45 18 41 1 46 18 42 1 47 19 20 1 48 19 49 1 49 19 50 1 50 20 47 1 51 20 48 1 52 21 24 2 53 21 51 1 54 22 54 1 55 23 52 1 56 23 53 1 57 24 55 1 @SUBSTRUCTURE 1 noname 1