@MOLECULE DB02397 41 41 1 SMALL USER_CHARGES @ATOM 1 O1 -2.1466 -4.8126 -0.7777 O.2 1 noname -0.2488 2 C1 -2.5730 -3.7187 -0.3487 C.2 1 noname 0.1449 3 O2 -3.4606 -3.6922 0.6681 O.3 1 noname -0.2134 4 C2 -2.1110 -2.4697 -0.9472 C.3 1 noname 0.1150 5 N1 -3.2534 -1.7399 -1.4946 N.3 1 noname -0.3175 6 C3 -1.4245 -1.6158 0.1206 C.3 1 noname 0.0747 7 O3 -0.9752 -0.4010 -0.4615 O.3 1 noname -0.3480 8 C4 -0.3364 0.3935 0.5321 C.3 1 noname 0.1829 9 O4 0.8010 -0.3559 1.0641 O.3 1 noname -0.3417 10 C5 -0.0307 1.7576 -0.1599 C.3 1 noname 0.1318 11 C6 1.9870 0.3765 1.4927 C.3 1 noname 0.1123 12 N2 -0.8789 1.9298 -1.2283 N.2 1 noname -0.2250 13 C7 1.4351 1.7877 -0.6549 C.3 1 noname 0.1100 14 C8 2.4932 1.3837 0.4126 C.3 1 noname 0.1107 15 C9 1.6806 1.1297 2.7887 C.3 1 noname 0.0722 16 C10 -1.6699 2.9292 -1.2597 C.2 1 noname 0.0189 17 O5 1.7388 3.0809 -1.1567 O.3 1 noname -0.3878 18 O6 2.9916 2.5506 1.0501 O.3 1 noname -0.3874 19 O7 1.3061 0.2031 3.7975 O.3 1 noname -0.3934 20 O8 -1.6746 3.7987 -0.2666 O.3 1 noname -0.2660 21 C11 -2.5521 3.1083 -2.3709 C.3 1 noname -0.0002 22 H1 -3.6827 -4.5909 0.9225 H 1 noname 0.2213 23 H2 -1.4376 -2.7154 -1.7683 H 1 noname 0.0596 24 H3 -3.1771 -0.7507 -1.6837 H 1 noname 0.1192 25 H4 -4.1190 -2.2249 -1.6837 H 1 noname 0.1192 26 H5 -2.1755 -1.3258 0.8554 H 1 noname 0.0589 27 H6 -0.5217 -2.1364 0.4403 H 1 noname 0.0589 28 H7 -0.9547 0.5318 1.4190 H 1 noname 0.0946 29 H8 -0.2597 2.6101 0.4796 H 1 noname 0.0634 30 H9 2.7332 -0.4016 1.6536 H 1 noname 0.0657 31 H10 1.5180 1.1036 -1.4995 H 1 noname 0.0653 32 H11 3.3414 0.9354 -0.1048 H 1 noname 0.0656 33 H12 2.6059 1.5853 3.1413 H 1 noname 0.0591 34 H13 0.7987 1.7476 2.6196 H 1 noname 0.0591 35 H14 1.8804 3.6837 -0.4231 H 1 noname 0.2106 36 H15 2.9443 2.4398 2.0025 H 1 noname 0.2106 37 H16 1.4273 -0.6916 3.4711 H 1 noname 0.2101 38 H17 -1.6785 3.3285 0.5704 H 1 noname 0.2195 39 H18 -2.8562 2.1342 -2.7540 H 1 noname 0.0317 40 H19 -3.4332 3.6636 -2.0495 H 1 noname 0.0317 41 H20 -2.0392 3.6636 -3.1562 H 1 noname 0.0317 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 6 7 1 7 8 7 1 8 8 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 10 13 1 13 11 14 1 14 11 15 1 15 12 16 2 16 13 17 1 17 13 14 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 1 22 3 22 1 23 4 23 1 24 5 24 1 25 5 25 1 26 6 26 1 27 6 27 1 28 8 28 1 29 10 29 1 30 11 30 1 31 13 31 1 32 14 32 1 33 15 33 1 34 15 34 1 35 17 35 1 36 18 36 1 37 19 37 1 38 20 38 1 39 21 39 1 40 21 40 1 41 21 41 1 @SUBSTRUCTURE 1 noname 1