@MOLECULE 167869-21-8 33 35 1 SMALL USER_CHARGES @ATOM 1 C1 1.4671 -0.0378 -0.0297 C.3 1 noname 0.0424 2 O1 0.0274 -0.0474 0.0206 O.3 1 noname -0.2746 3 C2 -0.4621 0.6290 1.1076 C.2 1 noname -0.0085 4 C3 -0.6868 -0.0802 2.3039 C.2 1 noname -0.0271 5 C4 -1.1473 0.5925 3.4472 C.2 1 noname -0.0761 6 C5 -1.3778 1.9779 3.4052 C.2 1 noname -0.0488 7 C6 -1.1966 2.7020 2.2054 C.2 1 noname -0.0319 8 C7 -0.7605 2.0120 1.0429 C.2 1 noname 0.0165 9 N1 -0.6452 2.6482 -0.1462 N.3 1 noname -0.1374 10 C8 -1.4515 4.0918 2.1961 C.2 1 noname 0.0115 11 C9 -2.7239 4.6263 2.4820 C.2 1 noname 0.0713 12 C10 -2.9130 6.0199 2.4209 C.2 1 noname 0.0880 13 O2 -4.0621 6.4711 2.6387 O.2 1 noname -0.2943 14 C11 -1.8369 6.8846 2.1101 C.2 1 noname 0.0166 15 C12 -1.9707 8.2919 2.0390 C.2 1 noname -0.0107 16 C13 -0.8629 9.1029 1.7301 C.2 1 noname -0.0557 17 C14 0.3908 8.5162 1.4807 C.2 1 noname -0.0337 18 C15 0.5402 7.1181 1.5398 C.2 1 noname -0.0120 19 C16 -0.5670 6.3039 1.8500 C.2 1 noname 0.0403 20 O3 -0.4281 4.9456 1.8940 O.3 1 noname -0.1968 21 H1 1.8662 -0.0351 0.9846 H 1 noname 0.0535 22 H2 1.8182 -0.9254 -0.5559 H 1 noname 0.0535 23 H3 1.8064 0.8545 -0.5559 H 1 noname 0.0535 24 H4 -0.5036 -1.1539 2.3451 H 1 noname 0.0650 25 H5 -1.3261 0.0384 4.3687 H 1 noname 0.0623 26 H6 -1.6993 2.4944 4.3096 H 1 noname 0.0630 27 H7 -1.4728 2.8855 -0.6743 H 1 noname 0.1243 28 H8 0.2684 2.8855 -0.5054 H 1 noname 0.1243 29 H9 -3.5523 3.9694 2.7473 H 1 noname 0.0691 30 H10 -2.9389 8.7569 2.2245 H 1 noname 0.0631 31 H11 -0.9760 10.1861 1.6839 H 1 noname 0.0622 32 H12 1.2478 9.1458 1.2413 H 1 noname 0.0623 33 H13 1.5128 6.6661 1.3454 H 1 noname 0.0650 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 3 8 ar 9 8 9 1 10 7 10 1 11 10 11 2 12 11 12 1 13 12 13 2 14 12 14 1 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 14 19 ar 21 19 20 1 22 10 20 1 23 1 21 1 24 1 22 1 25 1 23 1 26 4 24 1 27 5 25 1 28 6 26 1 29 9 27 1 30 9 28 1 31 11 29 1 32 15 30 1 33 16 31 1 34 17 32 1 35 18 33 1 @SUBSTRUCTURE 1 noname 1