@MOLECULE 68532399 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 2.8193 0.1632 1.6060 O.2 1 noname -0.2722 2 O2 3.5430 -7.3186 -0.8977 O.2 1 noname -0.2975 3 N1 2.2254 -0.9608 -0.2902 N.3 1 noname -0.1120 4 N2 0.4136 0.3254 0.5478 N.2 1 noname -0.2428 5 C1 4.2194 -1.6552 0.9924 C.3 1 noname 0.0553 6 C2 3.6825 -3.0457 1.0883 C.2 1 noname -0.0355 7 C3 5.1771 -1.3183 2.1859 C.3 1 noname -0.0500 8 C4 3.9732 -3.9880 0.0862 C.2 1 noname -0.0114 9 C5 3.0574 -0.7588 0.7844 C.2 1 noname 0.1386 10 C6 3.6927 -5.3630 0.2273 C.2 1 noname -0.0143 11 C7 2.8592 -3.4784 2.1588 C.2 1 noname -0.0346 12 C8 2.9034 -5.7797 1.3302 C.2 1 noname -0.0186 13 C9 2.4671 -4.8279 2.2749 C.2 1 noname -0.0453 14 C10 4.2713 -6.3280 -0.6581 C.2 1 noname 0.0601 15 C11 1.1046 -0.2237 -0.5047 C.2 1 noname 0.0338 16 C12 5.5923 -6.2220 -1.2029 C.2 1 noname -0.0168 17 C13 0.6466 0.0566 -1.8134 C.2 1 noname -0.0097 18 C14 -0.4910 0.9121 -1.9413 C.2 1 noname -0.0328 19 C15 6.0187 -7.1800 -2.1853 C.2 1 noname -0.0194 20 C16 6.5295 -5.1871 -0.8515 C.2 1 noname -0.0194 21 C17 -1.1452 1.4710 -0.8157 C.2 1 noname -0.0364 22 C18 -0.6614 1.1482 0.4599 C.2 1 noname 0.0004 23 C19 -1.0317 1.2520 -3.2596 C.3 1 noname 0.0017 24 C20 7.2577 -7.0386 -2.8613 C.2 1 noname -0.0478 25 C21 7.7475 -5.0272 -1.5636 C.2 1 noname -0.0478 26 C22 8.1107 -5.9491 -2.5778 C.2 1 noname -0.0426 27 H1 4.8543 -1.5316 0.1145 H 1 noname 0.0444 28 H2 5.5461 -0.2982 2.0789 H 1 noname 0.0241 29 H3 4.6330 -1.4112 3.1258 H 1 noname 0.0241 30 H4 6.0186 -2.0112 2.1832 H 1 noname 0.0241 31 H5 4.4431 -3.6556 -0.7700 H 1 noname 0.0633 32 H6 2.5266 -2.8099 2.8623 H 1 noname 0.0625 33 H7 2.6494 -6.7644 1.4528 H 1 noname 0.0630 34 H8 1.8278 -5.1253 3.0222 H 1 noname 0.0622 35 H9 2.4454 -1.6523 -0.9525 H 1 noname 0.1386 36 H10 1.1507 -0.3305 -2.6261 H 1 noname 0.0658 37 H11 5.4223 -7.9819 -2.4393 H 1 noname 0.0630 38 H12 6.3780 -4.5483 -0.0680 H 1 noname 0.0630 39 H13 -1.9465 2.0915 -0.9303 H 1 noname 0.0641 40 H14 -1.1055 1.5217 1.2988 H 1 noname 0.0839 41 H15 -1.3398 0.3406 -3.7719 H 1 noname 0.0279 42 H16 -1.8921 1.9105 -3.1406 H 1 noname 0.0279 43 H17 -0.2655 1.7579 -3.8471 H 1 noname 0.0279 44 H18 7.5351 -7.7297 -3.5583 H 1 noname 0.0622 45 H19 8.3644 -4.2451 -1.3443 H 1 noname 0.0622 46 H20 8.9796 -5.8266 -3.0977 H 1 noname 0.0622 @BOND 1 1 9 2 2 2 14 2 3 3 9 1 4 3 15 1 5 3 35 1 6 4 15 2 7 4 22 1 8 5 6 1 9 5 7 1 10 5 9 1 11 5 27 1 12 6 8 2 13 6 11 1 14 7 28 1 15 7 29 1 16 7 30 1 17 8 10 1 18 8 31 1 19 10 12 2 20 10 14 1 21 11 13 2 22 11 32 1 23 12 13 1 24 12 33 1 25 13 34 1 26 14 16 1 27 15 17 1 28 16 19 2 29 16 20 1 30 17 18 2 31 17 36 1 32 18 21 1 33 18 23 1 34 19 24 1 35 19 37 1 36 20 25 2 37 20 38 1 38 21 22 2 39 21 39 1 40 22 40 1 41 23 41 1 42 23 42 1 43 23 43 1 44 24 26 2 45 24 44 1 46 25 26 1 47 25 45 1 48 26 46 1 @SUBSTRUCTURE 1 noname 1