@MOLECULE DB04187 62 64 1 SMALL USER_CHARGES @ATOM 1 S1 -1.4004 2.9714 0.5579 S.3 1 noname -0.1478 2 C1 -0.6278 1.3951 -0.0156 C.3 1 noname 0.0606 3 C2 -1.7593 2.9659 2.3563 C.3 1 noname 0.0244 4 C3 -1.5592 0.2175 0.1100 C.2 1 noname -0.0331 5 C4 -0.0979 1.6759 -1.4607 C.3 1 noname 0.0956 6 C5 -2.3953 4.2995 2.7535 C.3 1 noname 0.1251 7 C6 -2.1620 -0.4370 -1.0428 C.2 1 noname -0.0312 8 C7 -1.8717 -0.2371 1.4345 C.2 1 noname -0.0480 9 O1 1.2818 1.3070 -1.5047 O.3 1 noname -0.3867 10 C8 -0.7827 0.9833 -2.5979 C.2 1 noname -0.0278 11 N1 -2.6644 4.2953 4.1020 N.2 1 noname -0.2228 12 C9 -3.6122 4.4829 2.0252 C.2 1 noname 0.0337 13 C10 -1.8053 -0.0296 -2.3937 C.2 1 noname -0.0274 14 C11 -3.0943 -1.5202 -0.8116 C.2 1 noname -0.0444 15 C12 -2.8230 -1.2886 1.5993 C.2 1 noname -0.0575 16 C13 -0.3458 1.3260 -3.9168 C.2 1 noname -0.0441 17 C14 -2.1266 5.1664 4.8620 C.2 1 noname 0.0210 18 O2 -4.3340 5.5726 2.2097 O.3 1 noname -0.2581 19 N2 -4.0001 3.5939 1.1976 N.2 1 noname -0.2149 20 C15 -2.3637 -0.6832 -3.5607 C.2 1 noname -0.0440 21 C16 -3.4396 -1.9357 0.4979 C.2 1 noname -0.0566 22 C17 -0.9101 0.6350 -5.0273 C.2 1 noname -0.0571 23 O3 -1.3116 6.0722 4.3544 O.3 1 noname -0.2650 24 C18 -2.4064 5.1621 6.2644 C.3 1 noname 0.0135 25 C19 -5.1701 3.7703 0.4973 C.3 1 noname 0.1273 26 C20 -1.8998 -0.3680 -4.8583 C.2 1 noname -0.0565 27 C21 -3.6252 6.0438 6.5440 C.3 1 noname -0.0208 28 C22 -5.3915 2.6225 -0.3775 C.2 1 noname 0.1461 29 C23 -3.9246 6.0392 8.0444 C.3 1 noname 0.0917 30 O4 -4.5521 2.3374 -1.2588 O.2 1 noname -0.2479 31 O5 -6.5026 1.8692 -0.2346 O.3 1 noname -0.2127 32 N3 -5.0891 6.8817 8.3115 N.3 1 noname -0.3194 33 C24 -2.7707 6.5587 8.7725 C.2 1 noname 0.1437 34 O6 -2.1918 5.8436 9.6186 O.2 1 noname -0.2496 35 O7 -2.3289 7.8115 8.5319 O.3 1 noname -0.2140 36 H1 0.1990 0.9168 0.5095 H 1 noname 0.0497 37 H2 -2.5388 2.2358 2.5743 H 1 noname 0.0407 38 H3 -0.8255 2.9504 2.9184 H 1 noname 0.0407 39 H4 -0.2284 2.7377 -1.6694 H 1 noname 0.0667 40 H5 -1.7568 5.1668 2.5861 H 1 noname 0.0650 41 H6 -1.3921 0.2109 2.3048 H 1 noname 0.0626 42 H7 1.6177 1.2171 -0.6098 H 1 noname 0.2109 43 H8 -3.5521 -2.0409 -1.6527 H 1 noname 0.0629 44 H9 -3.0893 -1.6102 2.6062 H 1 noname 0.0622 45 H10 0.4047 2.1009 -4.0731 H 1 noname 0.0626 46 H11 -4.4391 5.7313 3.1507 H 1 noname 0.2196 47 H12 -3.1516 -1.4298 -3.4601 H 1 noname 0.0629 48 H13 -4.1634 -2.7355 0.6546 H 1 noname 0.0622 49 H14 -0.5751 0.8808 -6.0350 H 1 noname 0.0622 50 H15 -0.8812 6.5505 5.0669 H 1 noname 0.2195 51 H16 -2.6738 4.1335 6.5067 H 1 noname 0.0354 52 H17 -1.5410 5.6261 6.7373 H 1 noname 0.0354 53 H18 -5.9636 3.7776 1.2446 H 1 noname 0.0624 54 H19 -5.0079 4.6440 -0.1339 H 1 noname 0.0624 55 H20 -2.3026 -0.8952 -5.7231 H 1 noname 0.0622 56 H21 -3.3424 7.0635 6.2827 H 1 noname 0.0292 57 H22 -4.4752 5.5709 6.0520 H 1 noname 0.0292 58 H23 -4.1364 5.0363 8.4150 H 1 noname 0.0571 59 H24 -6.6867 1.7444 0.6993 H 1 noname 0.2213 60 H25 -4.9787 7.8814 8.4038 H 1 noname 0.1191 61 H26 -6.0041 6.4641 8.4038 H 1 noname 0.1191 62 H27 -2.1706 8.2606 9.3655 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 2 18 12 18 1 19 12 19 2 20 13 20 1 21 14 21 2 22 15 21 1 23 16 22 2 24 17 23 1 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 14 43 1 46 15 44 1 47 16 45 1 48 18 46 1 49 20 47 1 50 21 48 1 51 22 49 1 52 23 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