@MOLECULE DB01289 58 60 1 SMALL USER_CHARGES @ATOM 1 S1 -1.3282 -2.0974 0.4888 S 1 noname -0.0790 2 O1 -1.9819 -2.4910 -0.9178 O.2 1 noname -0.1920 3 O2 0.2027 -2.5891 0.5222 O.2 1 noname -0.1920 4 N1 -1.3657 -0.3570 0.7237 N.3 1 noname 0.1330 5 C1 -2.2640 -2.8279 1.7913 C.2 1 noname 0.0204 6 C2 -0.9918 0.3339 -0.4993 C.2 1 noname 0.0385 7 C3 -3.3471 -2.0697 2.3447 C.2 1 noname 0.0158 8 C4 -1.9208 -4.1482 2.2133 C.2 1 noname 0.0158 9 O3 -1.1226 -0.0472 -1.6825 O.2 1 noname -0.2734 10 N2 -0.4245 1.5858 -0.0005 N.3 1 noname -0.0523 11 C5 -4.1122 -2.6524 3.3840 C.2 1 noname -0.0306 12 C6 -2.6838 -4.7374 3.2516 C.2 1 noname -0.0306 13 N3 -0.8601 2.6962 -0.7215 N.3 1 noname -0.1936 14 C7 -3.7474 -3.9657 3.8221 C.2 1 noname -0.0213 15 C8 -1.4113 3.5635 0.3574 C.3 1 noname 0.0136 16 C9 0.4076 3.2218 -1.2909 C.3 1 noname 0.0136 17 C10 -4.5220 -4.5705 4.9032 C.3 1 noname -0.0148 18 C11 -2.1450 4.8403 -0.1109 C.3 1 noname -0.0390 19 C12 0.2868 4.3348 -2.3566 C.3 1 noname -0.0390 20 C13 -3.9481 -4.2911 6.2969 C.3 1 noname 0.0071 21 C14 -1.1680 5.8948 -0.6721 C.3 1 noname -0.0520 22 C15 -0.6553 5.5468 -2.0937 C.3 1 noname -0.0520 23 N4 -4.8346 -4.9996 7.2016 N.3 1 noname -0.0659 24 C16 -4.4983 -4.6228 8.5723 C.2 1 noname 0.0549 25 O4 -3.8999 -3.5681 8.8756 O.2 1 noname -0.2824 26 C17 -4.9407 -5.6194 9.5529 C.2 1 noname 0.1035 27 N5 -4.7783 -5.4804 10.8774 N.2 1 noname -0.1228 28 C18 -5.5875 -6.8419 9.3629 C.2 1 noname 0.0659 29 O5 -5.2333 -6.5242 11.5092 O.3 1 noname -0.3069 30 C19 -5.7354 -7.4030 10.6169 C.2 1 noname 0.0996 31 C20 -6.3251 -8.7038 10.9199 C.3 1 noname 0.0590 32 H1 -1.5911 0.2181 1.5227 H 1 noname 0.1550 33 H2 -3.5843 -1.0695 1.9822 H 1 noname 0.0639 34 H3 -1.0962 -4.6933 1.7539 H 1 noname 0.0639 35 H4 0.2145 1.6760 0.7765 H 1 noname 0.1521 36 H5 -4.9479 -2.1120 3.8286 H 1 noname 0.0626 37 H6 -2.4609 -5.7464 3.5985 H 1 noname 0.0626 38 H7 -2.1627 2.9465 0.8501 H 1 noname 0.0445 39 H8 -0.5365 3.9035 0.9116 H 1 noname 0.0445 40 H9 0.9184 3.6745 -0.4410 H 1 noname 0.0445 41 H10 0.8505 2.3658 -1.8000 H 1 noname 0.0445 42 H11 -5.4957 -4.0825 4.8596 H 1 noname 0.0329 43 H12 -4.4432 -5.6452 4.7394 H 1 noname 0.0329 44 H13 -2.7797 4.5393 -0.9443 H 1 noname 0.0280 45 H14 -2.5895 5.2814 0.7812 H 1 noname 0.0280 46 H15 1.2860 4.7666 -2.4132 H 1 noname 0.0280 47 H16 -0.1405 3.8340 -3.2254 H 1 noname 0.0280 48 H17 -2.9698 -4.7657 6.3730 H 1 noname 0.0436 49 H18 -4.0564 -3.2281 6.5122 H 1 noname 0.0436 50 H19 -1.7455 6.8134 -0.7750 H 1 noname 0.0267 51 H20 -0.2943 5.8703 -0.0208 H 1 noname 0.0267 52 H21 -0.0590 6.4140 -2.3773 H 1 noname 0.0267 53 H22 -1.5622 5.3042 -2.6476 H 1 noname 0.0267 54 H23 -5.5611 -5.6443 6.9247 H 1 noname 0.1313 55 H24 -5.9140 -7.2750 8.4175 H 1 noname 0.0672 56 H25 -6.3838 -8.8333 12.0006 H 1 noname 0.0301 57 H26 -7.3264 -8.7572 10.4926 H 1 noname 0.0301 58 H27 -5.7052 -9.4920 10.4926 H 1 noname 0.0301 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 10 13 1 13 11 14 2 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 1 18 15 18 1 19 16 19 1 20 17 20 1 21 18 21 1 22 19 22 1 23 20 23 1 24 21 22 1 25 23 24 1 26 24 25 2 27 24 26 1 28 26 27 2 29 26 28 1 30 27 29 1 31 28 30 2 32 29 30 1 33 30 31 1 34 4 32 1 35 7 33 1 36 8 34 1 37 10 35 1 38 11 36 1 39 12 37 1 40 15 38 1 41 15 39 1 42 16 40 1 43 16 41 1 44 17 42 1 45 17 43 1 46 18 44 1 47 18 45 1 48 19 46 1 49 19 47 1 50 20 48 1 51 20 49 1 52 21 50 1 53 21 51 1 54 22 52 1 55 22 53 1 56 23 54 1 57 28 55 1 58 31 56 1 59 31 57 1 60 31 58 1 @SUBSTRUCTURE 1 noname 1