@MOLECULE DB06871 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 1.6923 -0.0750 -4.8710 O.3 1 noname -0.2856 2 C1 0.5802 0.0606 -4.1179 C.2 1 noname 0.0027 3 C2 0.5886 -0.4055 -2.7728 C.2 1 noname -0.0200 4 C3 -0.5749 0.6660 -4.6849 C.2 1 noname -0.0274 5 C4 -0.5950 -0.2359 -1.9928 C.2 1 noname -0.0399 6 C5 -1.7481 0.8536 -3.9073 C.2 1 noname -0.0384 7 C6 -1.7707 0.4266 -2.5346 C.2 1 noname -0.0552 8 C7 -0.5655 -0.7066 -0.6618 C.2 1 noname -0.0541 9 C8 -2.8836 0.6587 -1.6508 C.2 1 noname -0.0468 10 C9 -1.6550 -0.4757 0.1942 C.2 1 noname -0.0584 11 C10 -2.7933 0.2258 -0.2703 C.2 1 noname -0.0545 12 C11 -4.0823 1.4693 -2.0660 C.3 1 noname 0.0102 13 C12 -3.7005 0.7810 0.7974 C.3 1 noname 0.0186 14 C13 -4.4079 2.5336 -0.9703 C.3 1 noname -0.0404 15 C14 -4.8141 1.7276 0.2997 C.3 1 noname 0.0032 16 C15 -4.4895 -0.0026 1.8497 C.3 1 noname -0.0430 17 C16 -5.1457 2.3851 1.6438 C.3 1 noname 0.0680 18 C17 -5.9431 0.7687 -0.0832 C.3 1 noname -0.0563 19 C18 -5.2162 1.1534 2.6042 C.3 1 noname -0.0232 20 O2 -4.0733 3.2296 2.0349 O.3 1 noname -0.3894 21 C19 -6.4313 3.2143 1.6179 C.3 1 noname -0.0355 22 H1 2.4572 -0.1683 -4.2984 H 1 noname 0.2181 23 H2 1.4759 -0.8786 -2.3521 H 1 noname 0.0656 24 H3 -0.5608 0.9893 -5.7258 H 1 noname 0.0650 25 H4 -2.6228 1.3208 -4.3597 H 1 noname 0.0630 26 H5 0.3034 -1.2516 -0.2928 H 1 noname 0.0629 27 H6 -1.6171 -0.8413 1.2203 H 1 noname 0.0625 28 H7 -3.7844 2.0091 -2.9648 H 1 noname 0.0316 29 H8 -4.9198 0.7726 -2.1011 H 1 noname 0.0316 30 H9 -2.7862 1.1414 1.2688 H 1 noname 0.0359 31 H10 -3.4831 3.0630 -0.7406 H 1 noname 0.0277 32 H11 -5.2858 3.0885 -1.3011 H 1 noname 0.0277 33 H12 -5.2350 -0.6093 1.3356 H 1 noname 0.0274 34 H13 -3.7786 -0.4727 2.5292 H 1 noname 0.0274 35 H14 -6.4073 0.3745 0.8208 H 1 noname 0.0237 36 H15 -6.6894 1.3025 -0.6717 H 1 noname 0.0237 37 H16 -5.5371 -0.0541 -0.6717 H 1 noname 0.0237 38 H17 -6.2645 0.8728 2.7059 H 1 noname 0.0296 39 H18 -4.6270 1.3905 3.4900 H 1 noname 0.0296 40 H19 -4.0275 3.2657 2.9932 H 1 noname 0.2108 41 H20 -6.7512 3.4207 2.6393 H 1 noname 0.0260 42 H21 -6.2468 4.1544 1.0980 H 1 noname 0.0260 43 H22 -7.2117 2.6587 1.0980 H 1 noname 0.0260 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 7 1 9 7 9 2 10 8 10 1 11 9 11 1 12 9 12 1 13 10 11 2 14 11 13 1 15 12 14 1 16 13 15 1 17 13 16 1 18 14 15 1 19 15 17 1 20 15 18 1 21 16 19 1 22 17 20 1 23 17 21 1 24 17 19 1 25 1 22 1 26 3 23 1 27 4 24 1 28 6 25 1 29 8 26 1 30 10 27 1 31 12 28 1 32 12 29 1 33 13 30 1 34 14 31 1 35 14 32 1 36 16 33 1 37 16 34 1 38 18 35 1 39 18 36 1 40 18 37 1 41 19 38 1 42 19 39 1 43 20 40 1 44 21 41 1 45 21 42 1 46 21 43 1 @SUBSTRUCTURE 1 noname 1