@MOLECULE DB03841 39 40 1 SMALL USER_CHARGES @ATOM 1 O1 1.3085 2.4758 3.4207 O.2 1 noname -0.2560 2 C1 1.8520 2.3844 2.2988 C.2 1 noname 0.1009 3 O2 2.8828 3.1957 1.9801 O.3 1 noname -0.2167 4 C2 1.3950 1.4474 1.3794 C.2 1 noname 0.0486 5 C3 1.8785 1.2149 0.1037 C.2 1 noname 0.0522 6 C4 0.3580 0.5452 1.5419 C.2 1 noname -0.0016 7 N1 1.1405 0.2276 -0.4149 N.2 1 noname -0.2690 8 N2 0.2405 -0.1776 0.4202 N.3 1 noname 0.0400 9 C5 -0.6541 -1.1511 0.2018 C.2 1 noname -0.0136 10 C6 -0.6657 -1.8242 -1.0143 C.2 1 noname 0.0076 11 C7 -1.5703 -1.4878 1.1913 C.2 1 noname -0.0239 12 C8 -1.5937 -2.8340 -1.2409 C.2 1 noname 0.0236 13 C9 -2.4983 -2.4976 0.9647 C.2 1 noname -0.0150 14 C10 -1.6045 -3.4596 -2.3713 C.1 1 noname 0.0733 15 C11 -2.5099 -3.1707 -0.2514 C.2 1 noname 0.0206 16 N3 -1.6141 -4.0155 -3.3757 N.1 1 noname -0.1809 17 O3 -3.4112 -4.1514 -0.4714 O.3 1 noname -0.2693 18 C12 -2.8666 -5.3961 -0.0583 C.3 1 noname 0.0583 19 C13 -3.8880 -6.5076 -0.3077 C.3 1 noname -0.0142 20 C14 -3.3013 -7.8487 0.1375 C.3 1 noname -0.0580 21 C15 -4.2227 -6.5673 -1.7994 C.3 1 noname -0.0580 22 C16 -5.1614 -6.2183 0.4895 C.3 1 noname -0.0580 23 H1 3.2951 3.5202 2.7840 H 1 noname 0.2216 24 H2 2.6987 1.7218 -0.4047 H 1 noname 0.0865 25 H3 -0.2725 0.4222 2.4224 H 1 noname 0.0822 26 H4 0.0528 -1.5601 -1.7903 H 1 noname 0.0657 27 H5 -1.5612 -0.9600 2.1450 H 1 noname 0.0644 28 H6 -3.2168 -2.7617 1.7407 H 1 noname 0.0651 29 H7 -2.0115 -5.5705 -0.7114 H 1 noname 0.0577 30 H8 -2.7209 -5.3068 1.0182 H 1 noname 0.0577 31 H9 -3.2818 -7.8932 1.2264 H 1 noname 0.0237 32 H10 -3.9174 -8.6608 -0.2484 H 1 noname 0.0237 33 H11 -2.2866 -7.9474 -0.2484 H 1 noname 0.0237 34 H12 -4.2934 -7.6084 -2.1145 H 1 noname 0.0237 35 H13 -5.1749 -6.0681 -1.9784 H 1 noname 0.0237 36 H14 -3.4382 -6.0681 -2.3681 H 1 noname 0.0237 37 H15 -4.9417 -6.2682 1.5560 H 1 noname 0.0237 38 H16 -5.5278 -5.2224 0.2403 H 1 noname 0.0237 39 H17 -5.9221 -6.9581 0.2403 H 1 noname 0.0237 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 2 6 5 7 2 7 6 8 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 1 15 12 15 2 16 13 15 1 17 14 16 3 18 15 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 19 21 1 23 19 22 1 24 3 23 1 25 5 24 1 26 6 25 1 27 10 26 1 28 11 27 1 29 13 28 1 30 18 29 1 31 18 30 1 32 20 31 1 33 20 32 1 34 20 33 1 35 21 34 1 36 21 35 1 37 21 36 1 38 22 37 1 39 22 38 1 40 22 39 1 @SUBSTRUCTURE 1 noname 1