@MOLECULE DB04844 50 52 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2827 0.7481 2.9332 O.2 1 noname -0.2973 2 C1 -1.0503 1.6127 2.0609 C.2 1 noname 0.1370 3 C2 0.3437 2.2985 1.9178 C.3 1 noname 0.0307 4 C3 -2.1171 2.0723 1.0569 C.3 1 noname 0.0262 5 C4 0.7490 2.7132 0.4660 C.3 1 noname 0.0086 6 C5 0.4093 3.5241 2.8371 C.3 1 noname -0.0399 7 C6 -1.5924 2.0849 -0.4185 C.3 1 noname 0.0421 8 N1 -0.0878 2.0140 -0.5579 N.3 1 noname -0.2947 9 C7 0.2048 3.0847 4.2883 C.3 1 noname -0.0464 10 C8 -2.2195 3.1230 -1.2884 C.2 1 noname -0.0511 11 C9 0.4659 2.0195 -1.9364 C.3 1 noname 0.0029 12 C10 0.2703 4.3076 5.2054 C.3 1 noname -0.0627 13 C11 1.3024 2.0936 4.6806 C.3 1 noname -0.0627 14 C12 -1.5391 3.5134 -2.5083 C.2 1 noname -0.0491 15 C13 -3.5333 3.6099 -1.0079 C.2 1 noname -0.0140 16 C14 -0.2079 3.0124 -2.9219 C.3 1 noname 0.0155 17 C15 -2.1718 4.4175 -3.4151 C.2 1 noname -0.0215 18 C16 -4.1689 4.4798 -1.9324 C.2 1 noname 0.0205 19 C17 -3.4913 4.8858 -3.1186 C.2 1 noname 0.0247 20 O2 -5.4198 4.9241 -1.6870 O.3 1 noname -0.2680 21 O3 -4.1050 5.7270 -3.9778 O.3 1 noname -0.2672 22 C18 -6.3613 4.0225 -2.2502 C.3 1 noname 0.0424 23 C19 -3.8017 7.0685 -3.6247 C.3 1 noname 0.0424 24 H1 1.0708 1.5467 2.2247 H 1 noname 0.0396 25 H2 -2.9048 1.3201 1.0981 H 1 noname 0.0366 26 H3 -2.3385 3.1080 1.3148 H 1 noname 0.0366 27 H4 0.5174 3.7728 0.3582 H 1 noname 0.0438 28 H5 1.7667 2.3585 0.3030 H 1 noname 0.0438 29 H6 1.4240 3.9163 2.7678 H 1 noname 0.0277 30 H7 -0.4388 4.1581 2.5785 H 1 noname 0.0277 31 H8 -1.9359 1.1554 -0.8724 H 1 noname 0.0522 32 H9 -0.7695 2.6066 4.3892 H 1 noname 0.0297 33 H10 1.4957 2.3562 -1.8175 H 1 noname 0.0434 34 H11 0.2601 1.0198 -2.3191 H 1 noname 0.0434 35 H12 0.2529 3.9828 6.2458 H 1 noname 0.0233 36 H13 1.1910 4.8580 5.0120 H 1 noname 0.0233 37 H14 -0.5864 4.9532 5.0120 H 1 noname 0.0233 38 H15 1.3674 2.0349 5.7670 H 1 noname 0.0233 39 H16 1.0643 1.1094 4.2771 H 1 noname 0.0233 40 H17 2.2572 2.4305 4.2771 H 1 noname 0.0233 41 H18 -4.0485 3.3189 -0.0924 H 1 noname 0.0654 42 H19 0.4238 3.9004 -2.9447 H 1 noname 0.0329 43 H20 -0.3979 2.4551 -3.8392 H 1 noname 0.0329 44 H21 -1.6563 4.7445 -4.3181 H 1 noname 0.0654 45 H22 -6.8966 3.5100 -1.4508 H 1 noname 0.0535 46 H23 -7.0706 4.5756 -2.8659 H 1 noname 0.0535 47 H24 -5.8395 3.2900 -2.8659 H 1 noname 0.0535 48 H25 -3.7804 7.1625 -2.5389 H 1 noname 0.0535 49 H26 -2.8278 7.3402 -4.0320 H 1 noname 0.0535 50 H27 -4.5640 7.7327 -4.0320 H 1 noname 0.0535 @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 6 9 1 9 7 10 1 10 7 8 1 11 8 11 1 12 9 12 1 13 9 13 1 14 10 14 2 15 10 15 1 16 11 16 1 17 14 17 1 18 14 16 1 19 15 18 2 20 17 19 2 21 18 20 1 22 18 19 1 23 19 21 1 24 20 22 1 25 21 23 1 26 3 24 1 27 4 25 1 28 4 26 1 29 5 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 7 31 1 34 9 32 1 35 11 33 1 36 11 34 1 37 12 35 1 38 12 36 1 39 12 37 1 40 13 38 1 41 13 39 1 42 13 40 1 43 15 41 1 44 16 42 1 45 16 43 1 46 17 44 1 47 22 45 1 48 22 46 1 49 22 47 1 50 23 48 1 51 23 49 1 52 23 50 1 @SUBSTRUCTURE 1 noname 1