@MOLECULE 71586877 29 31 1 SMALL USER_CHARGES @ATOM 1 O1 3.3133 1.5768 -0.3370 O.3 1 noname -0.2640 2 O2 1.7513 3.6055 -0.3438 O.2 1 noname -0.2633 3 N1 -0.0726 2.4200 -0.0221 N.3 1 noname -0.1274 4 C1 -0.0548 -0.0202 0.2277 C.2 1 noname -0.0132 5 C2 1.4067 -0.0576 0.0064 C.2 1 noname 0.0220 6 C3 -0.7317 1.2639 0.1812 C.2 1 noname -0.0030 7 C4 2.2658 -1.3039 -0.0575 C.2 1 noname -0.0374 8 C5 2.0034 1.2643 -0.1684 C.2 1 noname 0.0578 9 C6 -0.9958 -1.0854 0.5214 C.2 1 noname -0.0345 10 C7 1.2561 2.4650 -0.1845 C.2 1 noname 0.1215 11 C8 -2.1451 1.3924 0.3646 C.2 1 noname -0.0305 12 C9 3.7057 -1.2954 -0.2829 C.2 1 noname -0.0396 13 C10 1.7735 -2.6590 0.0596 C.2 1 noname -0.0396 14 C11 -2.3972 -0.9636 0.6594 C.2 1 noname -0.0564 15 C12 -2.9894 0.2942 0.5798 C.2 1 noname -0.0482 16 C13 4.5337 -2.4497 -0.3281 C.2 1 noname -0.0553 17 C14 2.5741 -3.8278 0.0506 C.2 1 noname -0.0553 18 C15 3.9618 -3.7227 -0.1445 C.2 1 noname -0.0533 19 H1 -0.5778 3.2557 -0.0454 H 1 noname 0.1375 20 H2 -0.7778 -2.0353 0.7124 H 1 noname 0.0629 21 H3 -2.6139 2.3036 0.3560 H 1 noname 0.0639 22 H4 4.2718 -0.4769 -0.4392 H 1 noname 0.0629 23 H5 0.8293 -2.9077 0.1149 H 1 noname 0.0629 24 H6 -2.9712 -1.7920 0.8163 H 1 noname 0.0622 25 H7 -3.9981 0.4118 0.6743 H 1 noname 0.0623 26 H8 5.5360 -2.3563 -0.4925 H 1 noname 0.0622 27 H9 2.1444 -4.7430 0.1853 H 1 noname 0.0622 28 H10 4.5470 -4.5581 -0.1530 H 1 noname 0.0622 29 H11 3.4877 2.4659 0.0365 H 1 noname 0.2184 @BOND 1 1 8 1 2 1 29 1 3 2 10 2 4 3 6 1 5 3 10 1 6 3 19 1 7 4 5 1 8 4 6 1 9 4 9 2 10 5 7 1 11 5 8 2 12 6 11 2 13 7 12 2 14 7 13 1 15 8 10 1 16 9 14 1 17 9 20 1 18 11 15 1 19 11 21 1 20 12 16 1 21 12 22 1 22 13 17 2 23 13 23 1 24 14 15 2 25 14 24 1 26 15 25 1 27 16 18 2 28 16 26 1 29 17 18 1 30 17 27 1 31 18 28 1 @SUBSTRUCTURE 1 noname 1