@MOLECULE 101301307 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 0.9618 0.0454 0.2005 O.3 1 noname -0.3540 2 O2 -3.6537 -0.0236 -6.7839 O.3 1 noname -0.3924 3 O3 1.8273 0.7714 2.6543 O.3 1 noname -0.3857 4 O4 -1.5106 -0.9127 1.8179 O.2 1 noname -0.2890 5 O5 0.5641 2.4196 4.9499 O.3 1 noname -0.3918 6 C1 -1.8171 -0.3461 -3.5705 C.3 1 noname -0.0223 7 C2 -1.6802 -1.7380 -4.3680 C.3 1 noname -0.0275 8 C3 -1.0592 -0.5231 -2.1636 C.3 1 noname -0.0116 9 C4 -2.3815 -1.7914 -5.7524 C.3 1 noname -0.0059 10 C5 -1.1850 0.7803 -4.4686 C.3 1 noname -0.0445 11 C6 -0.3879 0.5223 0.2406 C.3 1 noname 0.1603 12 C7 -1.0076 0.7199 -1.1767 C.3 1 noname -0.0065 13 C8 -2.0884 -3.0061 -3.5590 C.3 1 noname -0.0455 14 C9 -2.3198 -0.4722 -6.5665 C.3 1 noname 0.0595 15 C10 -1.4757 0.7134 -6.0076 C.3 1 noname -0.0259 16 C11 0.7936 1.4284 0.5608 C.3 1 noname 0.1253 17 C12 -1.6236 -1.7612 -1.5709 C.2 1 noname -0.0825 18 C13 -3.3024 0.1150 -3.3317 C.3 1 noname -0.0588 19 C14 -1.3920 -3.0395 -2.1815 C.3 1 noname -0.0317 20 C15 -1.7863 -2.9309 -6.5820 C.3 1 noname -0.0572 21 C16 -3.8680 -2.0917 -5.5498 C.3 1 noname -0.0572 22 C17 1.0286 1.7960 2.0553 C.3 1 noname 0.1073 23 C18 -1.1679 0.2488 1.4892 C.2 1 noname 0.1131 24 C19 -0.2608 1.9503 2.8079 C.2 1 noname 0.0028 25 C20 -2.5553 -1.8041 -0.5993 C.2 1 noname -0.0905 26 C21 -1.3262 1.1920 2.4797 C.2 1 noname 0.0501 27 C22 -0.3546 2.8367 3.9507 C.3 1 noname 0.0673 28 H1 -0.6144 -1.8914 -4.5791 H 1 noname 0.0315 29 H2 -0.0006 -0.7222 -2.3700 H 1 noname 0.0355 30 H3 -1.4782 1.7577 -4.0856 H 1 noname 0.0273 31 H4 -0.1004 0.7167 -4.3805 H 1 noname 0.0273 32 H5 -2.0049 1.1492 -1.0805 H 1 noname 0.0308 33 H6 -0.3580 1.4013 -1.7261 H 1 noname 0.0308 34 H7 -3.1694 -3.0160 -3.4200 H 1 noname 0.0273 35 H8 -1.8651 -3.9108 -4.1244 H 1 noname 0.0273 36 H9 -1.9126 -0.7206 -7.5480 H 1 noname 0.0605 37 H10 -1.9120 1.6567 -6.3362 H 1 noname 0.0293 38 H11 -0.4896 0.6563 -6.4684 H 1 noname 0.0293 39 H12 1.1642 2.1153 -0.2132 H 1 noname 0.0670 40 H13 -3.3065 1.0601 -2.7887 H 1 noname 0.0236 41 H14 -3.8011 0.2456 -4.2921 H 1 noname 0.0236 42 H15 -3.8283 -0.6412 -2.7489 H 1 noname 0.0236 43 H16 -1.8385 -3.8216 -1.5675 H 1 noname 0.0312 44 H17 -0.3244 -3.1498 -2.3717 H 1 noname 0.0312 45 H18 -2.2785 -2.9684 -7.5538 H 1 noname 0.0237 46 H19 -1.9374 -3.8766 -6.0615 H 1 noname 0.0237 47 H20 -0.7190 -2.7596 -6.7217 H 1 noname 0.0237 48 H21 -4.3661 -2.1305 -6.5185 H 1 noname 0.0237 49 H22 -4.3175 -1.3071 -4.9412 H 1 noname 0.0237 50 H23 -3.9793 -3.0515 -5.0453 H 1 noname 0.0237 51 H24 1.6167 2.7155 2.0708 H 1 noname 0.0678 52 H25 -2.9030 -0.9918 -0.1383 H 1 noname 0.0537 53 H26 -2.9128 -2.6869 -0.3295 H 1 noname 0.0537 54 H27 -3.6380 0.8107 -7.2977 H 1 noname 0.2104 55 H28 -2.2087 1.2218 2.9509 H 1 noname 0.0662 56 H29 2.6859 0.7106 2.1858 H 1 noname 0.2110 57 H30 -1.3673 2.8056 4.3525 H 1 noname 0.0612 58 H31 -0.1175 3.8546 3.6413 H 1 noname 0.0612 59 H32 0.5007 3.0190 5.7226 H 1 noname 0.2104 @BOND 1 1 11 1 2 1 16 1 3 14 2 1 4 2 54 1 5 22 3 1 6 3 56 1 7 4 23 2 8 5 27 1 9 5 59 1 10 6 7 1 11 6 8 1 12 6 10 1 13 6 18 1 14 7 9 1 15 7 13 1 16 7 28 1 17 8 12 1 18 8 17 1 19 8 29 1 20 9 14 1 21 9 20 1 22 9 21 1 23 10 15 1 24 10 30 1 25 10 31 1 26 11 12 1 27 11 16 1 28 11 23 1 29 12 32 1 30 12 33 1 31 13 19 1 32 13 34 1 33 13 35 1 34 14 15 1 35 14 36 1 36 15 37 1 37 15 38 1 38 16 22 1 39 16 39 1 40 17 19 1 41 17 25 2 42 18 40 1 43 18 41 1 44 18 42 1 45 19 43 1 46 19 44 1 47 20 45 1 48 20 46 1 49 20 47 1 50 21 48 1 51 21 49 1 52 21 50 1 53 22 24 1 54 22 51 1 55 23 26 1 56 24 26 2 57 24 27 1 58 25 52 1 59 25 53 1 60 26 55 1 61 27 57 1 62 27 58 1 @SUBSTRUCTURE 1 noname 1