@MOLECULE DB01512 43 47 1 SMALL USER_CHARGES @ATOM 1 O1 1.2880 -2.8259 -2.9535 O.3 1 noname -0.2588 2 C1 1.6208 -1.5167 -2.7326 C.2 1 noname 0.0277 3 C2 2.0463 -3.6151 -2.0076 C.3 1 noname 0.1028 4 C3 1.9166 -0.5779 -3.7140 C.2 1 noname 0.0191 5 C4 2.2025 -1.4144 -1.4766 C.2 1 noname -0.0131 6 C5 2.1597 -2.7196 -0.7438 C.3 1 noname 0.0697 7 C6 3.4140 -4.1161 -2.6077 C.3 1 noname 0.0819 8 O2 1.7479 -0.8211 -5.0312 O.3 1 noname -0.2766 9 C7 2.4414 0.7346 -3.1877 C.2 1 noname -0.0263 10 C8 2.8720 -0.2795 -0.9895 C.2 1 noname -0.0533 11 C9 3.4197 -2.9705 0.2183 C.3 1 noname 0.0931 12 C10 0.8565 -2.8712 0.1214 C.3 1 noname -0.0251 13 O3 4.0238 -3.1667 -3.4912 O.3 1 noname -0.3902 14 C11 4.4599 -4.4773 -1.5243 C.3 1 noname -0.0216 15 C12 2.9201 0.8769 -1.7593 C.2 1 noname -0.0629 16 C13 3.5857 -0.3292 0.3120 C.3 1 noname 0.0180 17 O4 3.2691 -4.0631 1.1547 O.3 1 noname -0.3871 18 C14 3.4744 -1.6799 1.1141 C.3 1 noname 0.0432 19 C15 4.7353 -3.3067 -0.5451 C.3 1 noname -0.0190 20 C16 0.9042 -2.0336 1.4411 C.3 1 noname -0.0006 21 N1 2.2661 -1.6929 2.0156 N.3 1 noname -0.3001 22 C17 2.5324 -2.5426 3.1751 C.3 1 noname -0.0129 23 H1 1.4897 -4.5266 -1.7902 H 1 noname 0.0646 24 H2 3.1869 -4.9753 -3.2388 H 1 noname 0.0628 25 H3 1.7286 -1.7690 -5.1817 H 1 noname 0.2183 26 H4 2.4754 1.5975 -3.8529 H 1 noname 0.0651 27 H5 0.0468 -2.4481 -0.4731 H 1 noname 0.0291 28 H6 0.8175 -3.9157 0.4305 H 1 noname 0.0291 29 H7 4.4615 -2.4852 -2.9758 H 1 noname 0.2105 30 H8 4.0134 -5.2724 -0.9272 H 1 noname 0.0295 31 H9 5.3953 -4.6541 -2.0551 H 1 noname 0.0295 32 H10 3.2910 1.7910 -1.2957 H 1 noname 0.0626 33 H11 4.6360 -0.2140 0.0440 H 1 noname 0.0333 34 H12 3.0908 0.4312 0.9161 H 1 noname 0.0333 35 H13 3.3158 -3.7245 2.0517 H 1 noname 0.2109 36 H14 4.3704 -1.7165 1.7338 H 1 noname 0.0500 37 H15 4.9815 -2.4368 -1.1540 H 1 noname 0.0298 38 H16 5.4475 -3.6739 0.1939 H 1 noname 0.0298 39 H17 0.4680 -1.0667 1.1903 H 1 noname 0.0430 40 H18 0.4396 -2.6601 2.2026 H 1 noname 0.0430 41 H19 2.4649 -3.5900 2.8812 H 1 noname 0.0394 42 H20 3.5328 -2.3356 3.5552 H 1 noname 0.0394 43 H21 1.7980 -2.3356 3.9535 H 1 noname 0.0394 @BOND 1 1 2 1 2 3 1 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 9 15 2 16 10 16 1 17 10 15 1 18 11 17 1 19 11 18 1 20 11 19 1 21 12 20 1 22 14 19 1 23 16 18 1 24 18 21 1 25 20 21 1 26 21 22 1 27 3 23 1 28 7 24 1 29 8 25 1 30 9 26 1 31 12 27 1 32 12 28 1 33 13 29 1 34 14 30 1 35 14 31 1 36 15 32 1 37 16 33 1 38 16 34 1 39 17 35 1 40 18 36 1 41 19 37 1 42 19 38 1 43 20 39 1 44 20 40 1 45 22 41 1 46 22 42 1 47 22 43 1 @SUBSTRUCTURE 1 noname 1