@MOLECULE DB04297 44 44 1 SMALL USER_CHARGES @ATOM 1 O1 -2.6812 -6.9841 1.2668 O.2 1 noname -0.2865 2 C1 -1.5419 -6.5654 1.5654 C.2 1 noname 0.0507 3 N1 -0.6720 -7.3744 2.1854 N.3 1 noname 0.0094 4 C2 -1.1852 -5.2888 1.2610 C.2 1 noname 0.0352 5 O2 -0.7163 -8.6571 1.9787 O.3 1 noname -0.3183 6 C3 0.0271 -4.8433 1.5787 C.2 1 noname -0.0255 7 C4 0.3759 -3.5949 1.2811 C.2 1 noname -0.0550 8 C5 -0.5474 -2.6386 1.2387 C.2 1 noname -0.0647 9 C6 1.7437 -3.2809 1.0065 C.3 1 noname -0.0401 10 C7 -0.1461 -1.2024 0.8962 C.3 1 noname 0.0380 11 C8 -0.8547 -0.7725 -0.3057 C.2 1 noname 0.0897 12 C9 -0.4868 -0.3398 1.9847 C.3 1 noname -0.0516 13 O3 -1.9856 -1.2379 -0.5646 O.2 1 noname -0.2961 14 C10 -0.2719 0.1543 -1.1620 C.2 1 noname -0.0512 15 C11 -1.0726 1.0186 -1.8996 C.2 1 noname -0.0201 16 C12 1.1116 0.2169 -1.2808 C.2 1 noname -0.0201 17 C13 -0.4898 1.9455 -2.7560 C.2 1 noname -0.0545 18 C14 1.6944 1.1437 -2.1372 C.2 1 noname -0.0545 19 C15 0.8937 2.0080 -2.8748 C.2 1 noname -0.0127 20 N2 1.4556 2.9015 -3.7004 N.3 1 noname -0.1371 21 C16 1.6078 2.3286 -4.9797 C.3 1 noname -0.0087 22 C17 0.6307 4.0414 -3.7910 C.3 1 noname -0.0087 23 H1 0.0272 -7.0121 2.8178 H 1 noname 0.1644 24 H2 -1.8783 -4.6154 0.7570 H 1 noname 0.0675 25 H3 -0.7322 -9.1167 2.8214 H 1 noname 0.2380 26 H4 0.7347 -5.5014 2.0831 H 1 noname 0.0627 27 H5 -1.5497 -3.0016 1.4658 H 1 noname 0.0586 28 H6 2.2836 -3.1569 1.9453 H 1 noname 0.0279 29 H7 2.1943 -4.0905 0.4325 H 1 noname 0.0279 30 H8 1.7960 -2.3557 0.4325 H 1 noname 0.0279 31 H9 0.9255 -1.0962 0.7271 H 1 noname 0.0427 32 H10 -0.7586 -0.9403 2.8528 H 1 noname 0.0241 33 H11 0.3685 0.2892 2.2314 H 1 noname 0.0241 34 H12 -1.3301 0.2892 1.6996 H 1 noname 0.0241 35 H13 -2.1575 0.9696 -1.8065 H 1 noname 0.0630 36 H14 1.7395 -0.4608 -0.7024 H 1 noname 0.0630 37 H15 -1.1176 2.6232 -3.3344 H 1 noname 0.0639 38 H16 2.7793 1.1928 -2.2303 H 1 noname 0.0639 39 H17 1.5977 1.2420 -4.8947 H 1 noname 0.0398 40 H18 0.7879 2.6505 -5.6218 H 1 noname 0.0398 41 H19 2.5554 2.6505 -5.4116 H 1 noname 0.0398 42 H20 0.3794 4.3887 -2.7888 H 1 noname 0.0398 43 H21 1.1584 4.8302 -4.3271 H 1 noname 0.0398 44 H22 -0.2835 3.7867 -4.3271 H 1 noname 0.0398 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 6 7 1 7 7 8 2 8 7 9 1 9 8 10 1 10 10 11 1 11 10 12 1 12 11 13 2 13 11 14 1 14 14 15 2 15 14 16 1 16 15 17 1 17 16 18 2 18 17 19 2 19 18 19 1 20 19 20 1 21 20 21 1 22 20 22 1 23 3 23 1 24 4 24 1 25 5 25 1 26 6 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 9 30 1 31 10 31 1 32 12 32 1 33 12 33 1 34 12 34 1 35 15 35 1 36 16 36 1 37 17 37 1 38 18 38 1 39 21 39 1 40 21 40 1 41 21 41 1 42 22 42 1 43 22 43 1 44 22 44 1 @SUBSTRUCTURE 1 noname 1