@MOLECULE 101699606 46 50 1 SMALL USER_CHARGES @ATOM 1 O1 4.0235 3.8857 1.1642 O.3 1 noname -0.3514 2 O2 1.7691 3.6706 0.4121 O.3 1 noname -0.2480 3 O3 2.4424 -0.8600 0.1376 O.3 1 noname -0.2660 4 O4 -0.4093 -2.3852 0.1994 O.2 1 noname -0.2897 5 O5 -3.0351 1.7023 1.1184 O.2 1 noname -0.2934 6 O6 -1.0315 -3.7583 2.5510 O.3 1 noname -0.2670 7 O7 -4.7896 -1.7154 4.5611 O.3 1 noname -0.2726 8 C1 3.2916 1.7905 0.1848 C.3 1 noname 0.0718 9 C2 3.1529 3.3202 0.1730 C.3 1 noname 0.1703 10 C3 4.2241 1.4843 1.3575 C.3 1 noname -0.0175 11 C4 1.9111 1.3554 0.3499 C.2 1 noname 0.0356 12 C5 4.5082 2.8388 2.0106 C.3 1 noname 0.0507 13 C6 1.0989 2.4783 0.4828 C.2 1 noname 0.0392 14 C7 1.4197 0.0302 0.3828 C.2 1 noname 0.0597 15 C8 0.0352 -0.1329 0.7001 C.2 1 noname 0.0367 16 C9 -0.2796 2.3333 0.7149 C.2 1 noname 0.0120 17 C10 -0.8095 1.0229 0.8818 C.2 1 noname 0.0348 18 C11 -0.6014 -1.3849 0.9237 C.2 1 noname 0.0918 19 C12 -2.1522 0.8366 1.3537 C.2 1 noname 0.0852 20 C13 -1.6052 -1.4888 1.9048 C.2 1 noname 0.0339 21 C14 -2.4343 -0.3515 2.0898 C.2 1 noname 0.0397 22 C15 -1.8201 -2.6692 2.6552 C.2 1 noname 0.0590 23 C16 -3.5057 -0.4362 3.0063 C.2 1 noname 0.0084 24 C17 2.3703 -2.2703 0.1701 C.3 1 noname 0.0423 25 C18 -3.7403 -1.6310 3.7085 C.2 1 noname 0.0373 26 C19 -2.9019 -2.7400 3.5387 C.2 1 noname 0.0252 27 C20 0.0313 -3.6646 3.4880 C.3 1 noname 0.0423 28 C21 -4.3790 -1.3100 5.8586 C.3 1 noname 0.0423 29 H1 3.7205 1.4068 -0.7412 H 1 noname 0.0407 30 H2 3.4565 3.7174 -0.8019 H 1 noname 0.0933 31 H3 3.7117 0.8378 2.0699 H 1 noname 0.0298 32 H4 5.1568 1.0720 0.9725 H 1 noname 0.0298 33 H5 4.0046 2.8895 2.9760 H 1 noname 0.0567 34 H6 5.5705 2.9610 2.2224 H 1 noname 0.0567 35 H7 -0.8543 3.1647 0.8067 H 1 noname 0.0658 36 H8 -4.1142 0.3821 3.1687 H 1 noname 0.0658 37 H9 3.3476 -2.6897 -0.0686 H 1 noname 0.0535 38 H10 1.6390 -2.6136 -0.5616 H 1 noname 0.0535 39 H11 2.0685 -2.5958 1.1657 H 1 noname 0.0535 40 H12 -3.0857 -3.6216 4.0358 H 1 noname 0.0678 41 H13 0.6686 -4.5448 3.4038 H 1 noname 0.0535 42 H14 -0.3777 -3.6074 4.4968 H 1 noname 0.0535 43 H15 0.6187 -2.7697 3.2829 H 1 noname 0.0535 44 H16 -5.2233 -1.3779 6.5446 H 1 noname 0.0535 45 H17 -4.0227 -0.2805 5.8218 H 1 noname 0.0535 46 H18 -3.5759 -1.9603 6.2053 H 1 noname 0.0535 @BOND 1 1 9 1 2 1 12 1 3 2 9 1 4 2 13 1 5 3 14 1 6 3 24 1 7 4 18 2 8 5 19 2 9 6 22 1 10 6 27 1 11 7 25 1 12 7 28 1 13 8 9 1 14 8 10 1 15 8 11 1 16 8 29 1 17 9 30 1 18 10 12 1 19 10 31 1 20 10 32 1 21 11 13 2 22 11 14 1 23 12 33 1 24 12 34 1 25 13 16 1 26 14 15 2 27 15 17 1 28 15 18 1 29 16 17 2 30 16 35 1 31 17 19 1 32 18 20 1 33 19 21 1 34 20 21 2 35 20 22 1 36 21 23 1 37 22 26 2 38 23 25 2 39 23 36 1 40 24 37 1 41 24 38 1 42 24 39 1 43 25 26 1 44 26 40 1 45 27 41 1 46 27 42 1 47 27 43 1 48 28 44 1 49 28 45 1 50 28 46 1 @SUBSTRUCTURE 1 noname 1