@MOLECULE DB04876 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9462 -3.2770 -1.6397 O.2 1 noname -0.2893 2 C1 -1.6429 -2.2553 -2.2929 C.2 1 noname 0.0537 3 N1 -1.9886 -2.0727 -3.7248 N.3 1 noname -0.0538 4 C2 -0.8857 -1.0823 -1.6983 C.3 1 noname 0.0706 5 C3 -2.5275 -3.3679 -4.1563 C.3 1 noname 0.1043 6 C4 -0.8279 -1.8675 -4.6251 C.3 1 noname 0.0073 7 N2 -0.8876 -1.0918 -0.2275 N.3 1 noname -0.3031 8 C5 -3.0568 -4.0193 -3.0837 C.1 1 noname 0.0742 9 C6 -1.4038 -4.2157 -4.7660 C.3 1 noname -0.0224 10 C7 -0.5509 -3.1473 -5.4327 C.3 1 noname -0.0373 11 C8 -0.0564 -0.0277 0.3874 C.3 1 noname 0.0219 12 N3 -3.5030 -4.5685 -2.1796 N.1 1 noname -0.1888 13 C9 1.4823 -0.2430 0.0626 C.3 1 noname -0.0057 14 C10 -0.5063 1.4410 -0.0423 C.3 1 noname -0.0317 15 C11 -0.2264 -0.1525 1.9549 C.3 1 noname -0.0317 16 C12 2.3347 0.8532 0.7657 C.3 1 noname 0.0672 17 C13 0.3557 2.5357 0.6603 C.3 1 noname -0.0367 18 C14 0.6257 0.9276 2.7165 C.3 1 noname -0.0367 19 O2 3.6926 0.6523 0.4119 O.3 1 noname -0.3897 20 C15 1.8580 2.2702 0.2756 C.3 1 noname -0.0211 21 C16 2.1332 0.7197 2.3203 C.3 1 noname -0.0211 22 C17 0.1850 2.3547 2.2162 C.3 1 noname -0.0472 23 H1 0.1578 -1.2043 -1.9889 H 1 noname 0.0525 24 H2 -1.4295 -0.1820 -1.9844 H 1 noname 0.0525 25 H3 -3.3749 -3.2152 -4.8247 H 1 noname 0.0634 26 H4 -1.1304 -1.0966 -5.3339 H 1 noname 0.0436 27 H5 0.0311 -1.7030 -3.9747 H 1 noname 0.0436 28 H6 -1.4116 -1.7670 0.3107 H 1 noname 0.1232 29 H7 -0.8255 -4.6606 -3.9563 H 1 noname 0.0294 30 H8 -1.8296 -4.8496 -5.5438 H 1 noname 0.0294 31 H9 -0.9371 -2.9987 -6.4411 H 1 noname 0.0280 32 H10 0.4941 -3.4191 -5.2839 H 1 noname 0.0280 33 H11 1.7731 -1.1924 0.5124 H 1 noname 0.0315 34 H12 1.6066 -0.0870 -1.0090 H 1 noname 0.0315 35 H13 -0.2966 1.5339 -1.1079 H 1 noname 0.0288 36 H14 -1.5225 1.5782 0.3271 H 1 noname 0.0288 37 H15 -1.2702 0.0752 2.1710 H 1 noname 0.0288 38 H16 0.1892 -1.1207 2.2341 H 1 noname 0.0288 39 H17 0.0507 3.5369 0.3559 H 1 noname 0.0304 40 H18 0.4861 0.8372 3.7937 H 1 noname 0.0304 41 H19 4.2226 0.5739 1.2084 H 1 noname 0.2108 42 H20 2.4499 3.0009 0.8269 H 1 noname 0.0298 43 H21 1.8967 2.2475 -0.8134 H 1 noname 0.0298 44 H22 2.3795 -0.3109 2.5759 H 1 noname 0.0298 45 H23 2.6872 1.5412 2.7747 H 1 noname 0.0298 46 H24 0.8726 3.0623 2.6796 H 1 noname 0.0272 47 H25 -0.8848 2.4261 2.4127 H 1 noname 0.0272 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 3 12 9 10 1 13 11 13 1 14 11 14 1 15 11 15 1 16 13 16 1 17 14 17 1 18 15 18 1 19 16 19 1 20 16 20 1 21 16 21 1 22 17 22 1 23 17 20 1 24 18 21 1 25 18 22 1 26 4 23 1 27 4 24 1 28 5 25 1 29 6 26 1 30 6 27 1 31 7 28 1 32 9 29 1 33 9 30 1 34 10 31 1 35 10 32 1 36 13 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 15 37 1 41 15 38 1 42 17 39 1 43 18 40 1 44 19 41 1 45 20 42 1 46 20 43 1 47 21 44 1 48 21 45 1 49 22 46 1 50 22 47 1 @SUBSTRUCTURE 1 noname 1