@MOLECULE DB00949 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9074 0.7785 -4.3358 O.2 1 noname -0.2549 2 C1 -0.5781 -0.2453 -3.6988 C.2 1 noname 0.0429 3 O2 -0.7467 -0.2907 -2.3601 O.3 1 noname -0.2018 4 N1 -0.0578 -1.2978 -4.3446 N.3 1 noname -0.0484 5 C2 -0.3726 -1.4538 -1.6364 C.3 1 noname 0.0668 6 C3 -0.6656 -1.2454 -0.1493 C.3 1 noname 0.0322 7 C4 0.0967 -0.1009 0.3412 C.2 1 noname -0.0516 8 C5 -0.2625 -2.4986 0.6305 C.3 1 noname 0.0668 9 C6 -0.4549 1.1741 0.2922 C.2 1 noname -0.0551 10 C7 1.3740 -0.2861 0.8572 C.2 1 noname -0.0551 11 O3 -1.0039 -3.6117 0.1534 O.3 1 noname -0.2018 12 C8 0.2709 2.2637 0.7592 C.2 1 noname -0.0600 13 C9 2.0998 0.8035 1.3241 C.2 1 noname -0.0600 14 C10 -0.8138 -4.8325 0.6975 C.2 1 noname 0.0429 15 C11 1.5482 2.0785 1.2751 C.2 1 noname -0.0615 16 O4 -1.4665 -5.8124 0.2775 O.2 1 noname -0.2549 17 N2 0.0745 -4.9938 1.6877 N.3 1 noname -0.0484 18 H1 -0.6458 -2.0821 -4.5880 H 1 noname 0.1295 19 H2 0.9224 -1.3068 -4.5880 H 1 noname 0.1295 20 H3 -1.0260 -2.2461 -2.0015 H 1 noname 0.0580 21 H4 0.7072 -1.5379 -1.7593 H 1 noname 0.0580 22 H5 -1.7196 -1.0162 0.0075 H 1 noname 0.0400 23 H6 0.7787 -2.7211 0.3971 H 1 noname 0.0580 24 H7 -0.5723 -2.3655 1.6670 H 1 noname 0.0580 25 H8 -1.4565 1.3194 -0.1124 H 1 noname 0.0625 26 H9 1.8066 -1.2859 0.8956 H 1 noname 0.0625 27 H10 -0.1617 3.2635 0.7207 H 1 noname 0.0622 28 H11 3.1014 0.6582 1.7287 H 1 noname 0.0622 29 H12 2.1173 2.9329 1.6413 H 1 noname 0.0622 30 H13 1.0603 -5.0546 1.4768 H 1 noname 0.1295 31 H14 -0.2419 -5.0546 2.6449 H 1 noname 0.1295 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 7 9 2 9 7 10 1 10 8 11 1 11 9 12 1 12 10 13 2 13 11 14 1 14 12 15 2 15 13 15 1 16 14 16 2 17 14 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 5 21 1 22 6 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 10 26 1 27 12 27 1 28 13 28 1 29 15 29 1 30 17 30 1 31 17 31 1 @SUBSTRUCTURE 1 noname 1