@MOLECULE DB04807 53 55 1 SMALL USER_CHARGES @ATOM 1 S1 -1.9813 -2.6004 -2.9294 S.3 1 noname -0.1249 2 C1 -1.1040 -1.8074 -4.3248 C.3 1 noname 0.1316 3 C2 -2.5456 -1.2630 -1.8130 C.3 1 noname 0.0251 4 O1 -0.6162 -2.8932 -5.1587 O.3 1 noname -0.3618 5 C3 -2.0926 -0.7852 -5.0227 C.3 1 noname 0.1181 6 C4 -3.4111 -1.8096 -0.6945 C.3 1 noname 0.0985 7 C5 -0.5052 -2.6941 -6.5992 C.3 1 noname 0.0770 8 O2 -3.0845 -0.3759 -4.0927 O.3 1 noname -0.3866 9 C6 -2.7787 -1.3728 -6.2865 C.3 1 noname 0.1115 10 O3 -2.6104 -2.7248 0.0939 O.3 1 noname -0.3424 11 C7 -3.9063 -0.5819 0.1392 C.3 1 noname 0.1097 12 C8 -1.7711 -2.0608 -7.2405 C.3 1 noname 0.1060 13 O4 -3.4572 -0.3370 -6.9816 O.3 1 noname -0.3874 14 C9 -3.1732 -3.2490 1.3208 C.3 1 noname 0.1921 15 O5 -5.2150 -0.2102 -0.2621 O.3 1 noname -0.3874 16 C10 -3.8971 -0.8187 1.6688 C.3 1 noname 0.1134 17 O6 -2.4470 -3.0380 -8.0182 O.3 1 noname -0.3878 18 O7 -2.0125 -3.5099 2.1529 O.3 1 noname -0.2490 19 C11 -4.2065 -2.2995 2.0292 C.3 1 noname 0.1338 20 O8 -2.6084 -0.4441 2.1611 O.3 1 noname -0.3873 21 C12 -2.3113 -4.1493 3.3271 C.2 1 noname 0.0346 22 O9 -5.5084 -2.6864 1.6078 O.3 1 noname -0.3849 23 C13 -2.5528 -3.3572 4.5068 C.2 1 noname 0.0006 24 C14 -2.4373 -5.5828 3.3456 C.2 1 noname 0.0006 25 C15 -3.0094 -3.9897 5.6946 C.2 1 noname 0.0377 26 C16 -2.8782 -6.2204 4.5407 C.2 1 noname 0.0377 27 C17 -3.1719 -5.4141 5.6857 C.2 1 noname 0.0238 28 N1 -3.6061 -6.0002 6.7678 N.2 1 noname -0.0183 29 O10 -4.3207 -5.4318 7.4914 O.2 1 noname -0.1450 30 O11 -3.2511 -7.1855 7.0310 O.3 1 noname -0.1450 31 H1 -0.1816 -1.2340 -4.2334 H 1 noname 0.0750 32 H2 -1.6914 -0.8470 -1.2789 H 1 noname 0.0409 33 H3 -3.2279 -0.6026 -2.3484 H 1 noname 0.0409 34 H4 -1.5676 0.1289 -5.3001 H 1 noname 0.0665 35 H5 -4.2414 -2.4189 -1.0516 H 1 noname 0.0641 36 H6 0.3063 -1.9760 -6.7166 H 1 noname 0.0595 37 H7 -0.4073 -3.6991 -7.0097 H 1 noname 0.0595 38 H8 -2.7600 -0.5098 -3.1992 H 1 noname 0.2107 39 H9 -3.5508 -2.0842 -5.9933 H 1 noname 0.0657 40 H10 -3.2749 0.2760 -0.0920 H 1 noname 0.0656 41 H11 -1.4213 -1.2883 -7.9254 H 1 noname 0.0653 42 H12 -3.8528 0.2670 -6.3490 H 1 noname 0.2106 43 H13 -3.6992 -4.1733 1.0818 H 1 noname 0.0956 44 H14 -5.7566 -0.0565 0.5154 H 1 noname 0.2106 45 H15 -4.6174 -0.1732 2.1713 H 1 noname 0.0658 46 H16 -2.8813 -3.6658 -7.4361 H 1 noname 0.2106 47 H17 -4.2361 -2.4044 3.1137 H 1 noname 0.0682 48 H18 -2.6193 -0.4473 3.1211 H 1 noname 0.2106 49 H19 -6.0584 -2.8499 2.3775 H 1 noname 0.2108 50 H20 -2.3902 -2.2794 4.5007 H 1 noname 0.0650 51 H21 -2.2013 -6.1790 2.4641 H 1 noname 0.0650 52 H22 -3.2283 -3.4005 6.5851 H 1 noname 0.0648 53 H23 -2.9886 -7.3041 4.5784 H 1 noname 0.0648 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 6 3 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 9 13 1 13 9 12 1 14 10 14 1 15 11 15 1 16 11 16 1 17 12 17 1 18 14 18 1 19 14 19 1 20 16 20 1 21 16 19 1 22 18 21 1 23 19 22 1 24 21 23 2 25 21 24 1 26 23 25 1 27 24 26 2 28 25 27 2 29 26 27 1 30 27 28 1 31 28 29 2 32 28 30 1 33 2 31 1 34 3 32 1 35 3 33 1 36 5 34 1 37 6 35 1 38 7 36 1 39 7 37 1 40 8 38 1 41 9 39 1 42 11 40 1 43 12 41 1 44 13 42 1 45 14 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 19 47 1 50 20 48 1 51 22 49 1 52 23 50 1 53 24 51 1 54 25 52 1 55 26 53 1 @SUBSTRUCTURE 1 noname 1