@MOLECULE DB01889 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 3.3209 1.3719 -1.2085 O.3 1 noname -0.3930 2 C1 2.8365 2.0291 -0.0467 C.3 1 noname 0.0544 3 C2 2.9249 3.5652 -0.2467 C.3 1 noname -0.0236 4 C3 1.3757 1.6087 0.2101 C.3 1 noname -0.0264 5 C4 1.9982 4.4693 0.6430 C.3 1 noname -0.0332 6 C5 0.8431 2.2440 1.5300 C.3 1 noname -0.0449 7 C6 0.9283 3.8011 1.6558 C.3 1 noname -0.0264 8 C7 1.4092 5.4995 -0.3818 C.3 1 noname -0.0495 9 C8 -0.5273 4.4744 1.5741 C.3 1 noname -0.0325 10 C9 1.5367 3.9554 3.0834 C.3 1 noname -0.0591 11 C10 0.2573 6.4247 0.1167 C.3 1 noname -0.0495 12 C11 -0.2800 6.0412 1.5115 C.3 1 noname -0.0341 13 C12 -1.7134 3.9490 2.4972 C.3 1 noname -0.0488 14 C13 -1.3827 6.9229 2.1469 C.3 1 noname -0.0259 15 C14 -2.6357 5.0303 3.1815 C.3 1 noname -0.0438 16 C15 -1.8351 6.3314 3.5142 C.3 1 noname -0.0112 17 C16 -1.1471 8.4215 2.4153 C.3 1 noname -0.0311 18 C17 -2.5430 7.4838 3.9952 C.2 1 noname -0.0841 19 C18 -0.7964 6.0562 4.6597 C.3 1 noname -0.0558 20 C19 -2.1497 8.6275 3.4271 C.2 1 noname -0.0857 21 H1 3.2689 0.4214 -1.0837 H 1 noname 0.2104 22 H2 3.4862 1.6937 0.7617 H 1 noname 0.0600 23 H3 3.9431 3.8247 0.0432 H 1 noname 0.0296 24 H4 2.5907 3.7315 -1.2708 H 1 noname 0.0296 25 H5 0.7871 2.0346 -0.6025 H 1 noname 0.0293 26 H6 1.3903 0.5299 0.3652 H 1 noname 0.0293 27 H7 2.6208 4.9303 1.4097 H 1 noname 0.0309 28 H8 -0.2222 2.0139 1.5452 H 1 noname 0.0273 29 H9 1.4953 1.8579 2.3133 H 1 noname 0.0273 30 H10 2.2327 6.1751 -0.6132 H 1 noname 0.0270 31 H11 0.9627 4.8943 -1.1708 H 1 noname 0.0270 32 H12 -1.0234 4.1213 0.6701 H 1 noname 0.0311 33 H13 1.7184 2.9687 3.5096 H 1 noname 0.0236 34 H14 2.4773 4.5027 3.0203 H 1 noname 0.0236 35 H15 0.8398 4.5027 3.7182 H 1 noname 0.0236 36 H16 0.6942 7.4167 0.2312 H 1 noname 0.0270 37 H17 -0.5735 6.2712 -0.5720 H 1 noname 0.0270 38 H18 0.5165 6.3368 2.1944 H 1 noname 0.0309 39 H19 -2.3758 3.4001 1.8279 H 1 noname 0.0270 40 H20 -1.2258 3.4338 3.3248 H 1 noname 0.0270 41 H21 -2.1052 6.9021 1.3310 H 1 noname 0.0317 42 H22 -3.3836 5.3138 2.4409 H 1 noname 0.0275 43 H23 -2.9476 4.6115 4.1383 H 1 noname 0.0275 44 H24 -0.1693 8.5662 2.8747 H 1 noname 0.0313 45 H25 -1.4285 9.0037 1.5378 H 1 noname 0.0313 46 H26 -3.3322 7.4899 4.7470 H 1 noname 0.0578 47 H27 -0.6771 4.9808 4.7914 H 1 noname 0.0239 48 H28 0.1637 6.4985 4.3936 H 1 noname 0.0239 49 H29 -1.1550 6.4985 5.5892 H 1 noname 0.0239 50 H30 -2.5794 9.5792 3.7399 H 1 noname 0.0572 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 7 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 12 11 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 16 1 20 16 18 1 21 16 19 1 22 17 20 1 23 18 20 2 24 1 21 1 25 2 22 1 26 3 23 1 27 3 24 1 28 4 25 1 29 4 26 1 30 5 27 1 31 6 28 1 32 6 29 1 33 8 30 1 34 8 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 10 35 1 39 11 36 1 40 11 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 15 42 1 46 15 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 19 47 1 51 19 48 1 52 19 49 1 53 20 50 1 @SUBSTRUCTURE 1 noname 1