@MOLECULE DB01834 62 64 1 SMALL USER_CHARGES @ATOM 1 S1 -0.9787 2.3623 2.0671 S.3 1 noname -0.1484 2 C1 0.0608 1.3714 0.9024 C.3 1 noname 0.0606 3 C2 -2.2869 3.3148 1.2012 C.3 1 noname 0.0184 4 C3 -0.6421 0.2343 0.2029 C.2 1 noname -0.0331 5 C4 1.3178 0.9420 1.7448 C.3 1 noname 0.0956 6 C5 -3.1033 4.1066 2.2247 C.3 1 noname 0.0967 7 C6 -0.0655 -1.0979 0.0768 C.2 1 noname -0.0312 8 C7 -1.9197 0.4879 -0.4043 C.2 1 noname -0.0480 9 O1 2.2758 2.0096 1.7014 O.3 1 noname -0.3867 10 C8 1.9478 -0.3823 1.3938 C.2 1 noname -0.0278 11 N1 -4.1083 4.8384 1.5595 N.3 1 noname -0.0715 12 C9 -2.2247 5.0267 2.9411 C.2 1 noname 0.0492 13 C10 1.2624 -1.3887 0.6003 C.2 1 noname -0.0274 14 C11 -0.8295 -2.1421 -0.5860 C.2 1 noname -0.0444 15 C12 -2.6270 -0.5690 -1.0432 C.2 1 noname -0.0575 16 C13 3.2587 -0.6641 1.9306 C.2 1 noname -0.0441 17 C14 -5.3984 4.6216 1.8500 C.2 1 noname 0.0407 18 O2 -2.1034 4.9365 4.1820 O.2 1 noname -0.2899 19 N2 -1.5484 5.9678 2.2685 N.3 1 noname -0.0674 20 C15 1.9292 -2.6527 0.3447 C.2 1 noname -0.0440 21 C16 -2.1081 -1.8846 -1.1389 C.2 1 noname -0.0566 22 C17 3.8575 -1.9218 1.6535 C.2 1 noname -0.0571 23 O3 -6.2894 5.2704 1.2603 O.2 1 noname -0.2961 24 C18 -5.7633 3.6276 2.8552 C.3 1 noname 0.0232 25 C19 -0.7000 6.8564 2.9604 C.3 1 noname 0.0888 26 C20 3.2183 -2.9110 0.8739 C.2 1 noname -0.0565 27 C21 -6.6406 2.5512 2.2130 C.3 1 noname -0.0201 28 C22 -0.0832 7.7786 2.0114 C.2 1 noname 0.1423 29 C23 -7.0230 1.5095 3.2665 C.3 1 noname 0.0917 30 O4 0.7101 8.6552 2.4173 O.2 1 noname -0.2506 31 O5 -0.3695 7.6846 0.6954 O.3 1 noname -0.2148 32 N3 -7.8613 0.4809 2.6528 N.3 1 noname -0.3194 33 C24 -7.7606 2.1580 4.3467 C.2 1 noname 0.1437 34 O6 -7.3182 2.1217 5.5153 O.2 1 noname -0.2496 35 O7 -8.9205 2.7967 4.0836 O.3 1 noname -0.2140 36 H1 0.4114 1.7874 -0.0421 H 1 noname 0.0497 37 H2 -1.8317 4.0889 0.5835 H 1 noname 0.0401 38 H3 -3.0159 2.6301 0.7677 H 1 noname 0.0401 39 H4 1.0387 0.7964 2.7884 H 1 noname 0.0667 40 H5 -3.6148 3.4689 2.9457 H 1 noname 0.0575 41 H6 -2.3546 1.4871 -0.3800 H 1 noname 0.0626 42 H7 2.5077 2.2680 2.5964 H 1 noname 0.2109 43 H8 -3.8992 5.5345 0.8583 H 1 noname 0.1318 44 H9 -0.4301 -3.1527 -0.6713 H 1 noname 0.0629 45 H10 -3.6055 -0.3626 -1.4768 H 1 noname 0.0622 46 H11 3.7915 0.0662 2.5397 H 1 noname 0.0626 47 H12 -1.6748 6.0064 1.2672 H 1 noname 0.1316 48 H13 1.4513 -3.4250 -0.2581 H 1 noname 0.0629 49 H14 -2.6772 -2.6772 -1.6248 H 1 noname 0.0622 50 H15 4.8477 -2.1367 2.0554 H 1 noname 0.0622 51 H16 -4.8305 3.1533 3.1602 H 1 noname 0.0361 52 H17 -6.3727 4.1540 3.5898 H 1 noname 0.0361 53 H18 -1.3443 7.4445 3.6139 H 1 noname 0.0541 54 H19 0.0966 6.2462 3.3859 H 1 noname 0.0541 55 H20 3.7141 -3.8627 0.6829 H 1 noname 0.0622 56 H21 -7.5644 3.0407 1.9048 H 1 noname 0.0293 57 H22 -6.0222 2.0401 1.4752 H 1 noname 0.0293 58 H23 -6.1471 1.0241 3.6970 H 1 noname 0.0571 59 H24 -0.4240 6.7595 0.4451 H 1 noname 0.2213 60 H25 -8.8289 0.6782 2.4409 H 1 noname 0.1191 61 H26 -7.4729 -0.4270 2.4409 H 1 noname 0.1191 62 H27 -9.3500 3.0332 4.9090 H 1 noname 0.2213 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 2 15 10 16 1 16 10 13 2 17 11 17 1 18 12 18 2 19 12 19 1 20 13 20 1 21 14 21 2 22 15 21 1 23 16 22 2 24 17 23 2 25 17 24 1 26 19 25 1 27 20 26 2 28 22 26 1 29 24 27 1 30 25 28 1 31 27 29 1 32 28 30 2 33 28 31 1 34 29 32 1 35 29 33 1 36 33 34 2 37 33 35 1 38 2 36 1 39 3 37 1 40 3 38 1 41 5 39 1 42 6 40 1 43 8 41 1 44 9 42 1 45 11 43 1 46 14 44 1 47 15 45 1 48 16 46 1 49 19 47 1 50 20 48 1 51 21 49 1 52 22 50 1 53 24 51 1 54 24 52 1 55 25 53 1 56 25 54 1 57 26 55 1 58 27 56 1 59 27 57 1 60 29 58 1 61 31 59 1 62 32 60 1 63 32 61 1 64 35 62 1 @SUBSTRUCTURE 1 noname 1