@MOLECULE DB07189 59 64 1 SMALL USER_CHARGES @ATOM 1 O1 8.1994 -7.3747 3.0412 O.2 1 noname -0.2940 2 C1 7.6380 -6.9493 2.0085 C.2 1 noname 0.0428 3 N1 6.7281 -5.8074 1.8666 N.3 1 noname -0.0729 4 C2 7.7302 -7.4915 0.5794 C.3 1 noname 0.0587 5 C3 7.2383 -5.1215 0.6678 C.3 1 noname 0.0402 6 C4 9.1509 -8.0464 0.3613 C.3 1 noname 0.0599 7 C5 7.5756 -6.2603 -0.3475 C.3 1 noname -0.0183 8 C6 7.9467 -8.9884 0.2335 C.3 1 noname -0.0252 9 C7 6.2618 -4.0600 0.3089 C.2 1 noname -0.0579 10 C8 9.6202 -7.6730 -0.9698 C.2 1 noname 0.1370 11 C9 6.5478 -2.7555 0.8209 C.2 1 noname -0.0423 12 C10 5.0320 -4.3937 -0.3400 C.2 1 noname -0.0423 13 O2 10.7568 -8.0245 -1.3533 O.2 1 noname -0.2544 14 O3 8.8265 -6.9481 -1.7866 O.3 1 noname -0.2177 15 C11 5.5322 -1.7516 0.7256 C.2 1 noname -0.0274 16 C12 4.0335 -3.3911 -0.4253 C.2 1 noname -0.0274 17 C13 4.2802 -2.0732 0.1145 C.2 1 noname 0.0006 18 O4 3.3705 -1.0140 0.1086 O.3 1 noname -0.2718 19 C14 2.2367 -1.1410 -0.7716 C.3 1 noname 0.0792 20 C15 1.1967 -0.1500 -0.5914 C.2 1 noname -0.0141 21 C16 0.2528 0.0105 0.4651 C.2 1 noname 0.0019 22 C17 1.2179 0.6839 -1.6956 C.2 1 noname -0.0137 23 C18 -0.6706 1.1123 0.3452 C.2 1 noname 0.0320 24 C19 0.1783 -0.8576 1.6084 C.2 1 noname -0.0373 25 C20 0.3108 1.7625 -1.8057 C.2 1 noname 0.0138 26 N2 -0.5823 1.9080 -0.7660 N.2 1 noname -0.2411 27 C21 -1.6559 1.3778 1.3458 C.2 1 noname -0.0142 28 C22 -0.8062 -0.5928 2.5998 C.2 1 noname -0.0575 29 C23 0.3543 2.6414 -2.9503 C.2 1 noname -0.0301 30 C24 -1.7047 0.5078 2.4704 C.2 1 noname -0.0497 31 C25 -0.5867 3.7296 -2.9979 C.2 1 noname -0.0349 32 C26 1.2947 2.4936 -4.0589 C.2 1 noname -0.0349 33 C27 -0.6106 4.6436 -4.0951 C.2 1 noname -0.0534 34 C28 1.2906 3.3901 -5.1617 C.2 1 noname -0.0534 35 C29 0.3302 4.4517 -5.1539 C.2 1 noname -0.0526 36 H1 5.9434 -5.5555 2.4504 H 1 noname 0.1316 37 H2 8.1392 -4.5235 0.8054 H 1 noname 0.0520 38 H3 10.0956 -8.0403 0.9051 H 1 noname 0.0420 39 H4 8.5468 -6.0471 -0.7940 H 1 noname 0.0297 40 H5 6.7064 -6.4219 -0.9850 H 1 noname 0.0297 41 H6 7.8070 -9.6891 1.0567 H 1 noname 0.0286 42 H7 7.6837 -9.2819 -0.7827 H 1 noname 0.0286 43 H8 7.5147 -2.5322 1.2719 H 1 noname 0.0627 44 H9 4.8602 -5.3855 -0.7582 H 1 noname 0.0627 45 H10 8.2340 -6.4070 -1.2596 H 1 noname 0.2213 46 H11 5.7110 -0.7495 1.1156 H 1 noname 0.0650 47 H12 3.0834 -3.6317 -0.9022 H 1 noname 0.0650 48 H13 2.6290 -0.9750 -1.7749 H 1 noname 0.0623 49 H14 1.7782 -2.0966 -0.5169 H 1 noname 0.0623 50 H15 1.9502 0.4909 -2.4796 H 1 noname 0.0649 51 H16 0.8573 -1.7027 1.7218 H 1 noname 0.0629 52 H17 -2.3469 2.2158 1.2544 H 1 noname 0.0645 53 H18 -0.8732 -1.2432 3.4720 H 1 noname 0.0622 54 H19 -2.4459 0.6881 3.2490 H 1 noname 0.0623 55 H20 -1.2984 3.8648 -2.1834 H 1 noname 0.0629 56 H21 2.0258 1.6852 -4.0635 H 1 noname 0.0629 57 H22 -1.3269 5.4647 -4.1237 H 1 noname 0.0622 58 H23 1.9974 3.2681 -5.9825 H 1 noname 0.0622 59 H24 0.3145 5.1466 -5.9935 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 1 10 6 10 1 11 6 8 1 12 9 11 2 13 9 12 1 14 10 13 2 15 10 14 1 16 11 15 1 17 12 16 2 18 15 17 2 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 20 22 2 25 21 23 1 26 21 24 2 27 22 25 1 28 23 26 1 29 23 27 2 30 24 28 1 31 25 29 1 32 25 26 2 33 27 30 1 34 28 30 2 35 29 31 2 36 29 32 1 37 31 33 1 38 32 34 2 39 33 35 2 40 34 35 1 41 3 36 1 42 5 37 1 43 6 38 1 44 7 39 1 45 7 40 1 46 8 41 1 47 8 42 1 48 11 43 1 49 12 44 1 50 14 45 1 51 15 46 1 52 16 47 1 53 19 48 1 54 19 49 1 55 22 50 1 56 24 51 1 57 27 52 1 58 28 53 1 59 30 54 1 60 31 55 1 61 32 56 1 62 33 57 1 63 34 58 1 64 35 59 1 @SUBSTRUCTURE 1 noname 1