@MOLECULE DB02799 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 -5.4536 3.4033 3.1604 O.2 1 noname -0.2469 2 C1 -4.7954 2.3579 3.3514 C.2 1 noname 0.1408 3 O2 -4.3818 1.5963 2.2892 O.3 1 noname -0.1445 4 C2 -4.4712 1.9504 4.6601 C.2 1 noname 0.1124 5 C3 -3.6648 0.4342 2.4565 C.2 1 noname 0.0158 6 C4 -4.8787 2.8908 5.7177 C.2 1 noname 0.0723 7 C5 -3.7412 0.7450 4.8746 C.2 1 noname 0.0333 8 C6 -3.3266 -0.0369 3.7820 C.2 1 noname -0.0332 9 C7 -3.2667 -0.2935 1.3030 C.2 1 noname -0.0224 10 O3 -4.9334 4.1287 5.5526 O.2 1 noname -0.2845 11 N1 -5.1973 2.2636 6.9211 N.3 1 noname 0.0148 12 C8 -2.5854 -1.2414 3.9739 C.2 1 noname -0.0378 13 C9 -2.5293 -1.4973 1.5003 C.2 1 noname -0.0186 14 C10 -5.5538 2.9061 7.9929 C.2 1 noname -0.0787 15 C11 -2.1970 -1.9595 2.8107 C.2 1 noname -0.0652 16 N2 -2.1398 -2.2103 0.4347 N.3 1 noname -0.1338 17 C12 -5.8119 2.1952 9.0978 C.2 1 noname -0.0411 18 C13 -0.8670 -1.7718 0.0156 C.3 1 noname 0.0002 19 C14 -2.0762 -3.5758 0.7806 C.3 1 noname 0.0002 20 N3 -5.7583 0.8781 9.3081 N.3 1 noname 0.1103 21 C15 -0.4222 -2.5859 -1.2011 C.3 1 noname -0.0520 22 C16 -3.4574 -4.0516 1.2353 C.3 1 noname -0.0520 23 C17 -6.0754 0.3637 10.5770 C.2 1 noname 0.1023 24 C18 -5.2319 -0.1570 8.4851 C.2 1 noname 0.1023 25 O4 -7.0807 0.5615 11.2930 O.2 1 noname -0.2839 26 C19 -4.8327 -0.5145 10.8378 C.3 1 noname 0.0305 27 O5 -5.4730 -0.4078 7.2844 O.2 1 noname -0.2839 28 C20 -4.2981 -0.8802 9.4481 C.3 1 noname 0.0305 29 H1 -3.4973 0.4175 5.8852 H 1 noname 0.0640 30 H2 -3.5180 0.0591 0.3026 H 1 noname 0.0667 31 H3 -5.1673 1.2594 7.0253 H 1 noname 0.1368 32 H4 -2.3261 -1.5991 4.9704 H 1 noname 0.0630 33 H5 -5.6327 3.9929 7.9663 H 1 noname 0.0764 34 H6 -1.6320 -2.8845 2.9262 H 1 noname 0.0639 35 H7 -6.1140 2.7826 9.9648 H 1 noname 0.0772 36 H8 -1.0075 -0.7381 -0.3002 H 1 noname 0.0431 37 H9 -0.1956 -2.0026 0.8427 H 1 noname 0.0431 38 H10 -1.8249 -4.0961 -0.1437 H 1 noname 0.0431 39 H11 -1.4013 -3.6258 1.6350 H 1 noname 0.0431 40 H12 -0.5043 -3.6494 -0.9765 H 1 noname 0.0243 41 H13 -1.0586 -2.3442 -2.0524 H 1 noname 0.0243 42 H14 0.6132 -2.3442 -1.4413 H 1 noname 0.0243 43 H15 -3.4966 -4.0651 2.3246 H 1 noname 0.0243 44 H16 -4.2197 -3.3728 0.8527 H 1 noname 0.0243 45 H17 -3.6399 -5.0557 0.8527 H 1 noname 0.0243 46 H18 -4.0821 0.1074 11.3257 H 1 noname 0.0366 47 H19 -5.1700 -1.4356 11.3132 H 1 noname 0.0366 48 H20 -4.4375 -1.9518 9.3054 H 1 noname 0.0366 49 H21 -3.3062 -0.4408 9.3429 H 1 noname 0.0366 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 6 11 1 11 7 8 1 12 8 12 1 13 9 13 2 14 11 14 1 15 12 15 2 16 13 16 1 17 13 15 1 18 14 17 2 19 16 18 1 20 16 19 1 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 1 25 20 24 1 26 23 25 2 27 23 26 1 28 24 27 2 29 24 28 1 30 26 28 1 31 7 29 1 32 9 30 1 33 11 31 1 34 12 32 1 35 14 33 1 36 15 34 1 37 17 35 1 38 18 36 1 39 18 37 1 40 19 38 1 41 19 39 1 42 21 40 1 43 21 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 22 45 1 48 26 46 1 49 26 47 1 50 28 48 1 51 28 49 1 @SUBSTRUCTURE 1 noname 1