@MOLECULE 174706 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 3.2971 -3.3624 -1.0484 O.3 1 noname -0.3783 2 C1 3.9082 -2.0673 -1.3647 C.3 1 noname 0.0625 3 C2 1.8657 -3.5111 -0.7826 C.3 1 noname 0.0599 4 C3 3.2304 -0.8608 -0.6219 C.3 1 noname 0.0365 5 C4 1.0894 -2.1674 -0.6578 C.3 1 noname 0.0284 6 N1 1.9313 -1.1799 -0.0228 N.3 1 noname -0.0839 7 C5 4.1747 -0.3321 0.4596 C.3 1 noname -0.0469 8 C6 1.5270 -0.6613 1.1902 C.2 1 noname 0.0686 9 N2 1.2907 -1.5636 2.2008 N.2 1 noname -0.1962 10 C7 1.3543 0.7322 1.4505 C.2 1 noname 0.0056 11 C8 0.9867 -1.2272 3.4833 C.2 1 noname 0.1306 12 C9 1.0667 1.0628 2.8116 C.2 1 noname 0.0622 13 C10 1.4036 1.8047 0.5033 C.2 1 noname -0.0100 14 O2 0.7798 -2.1627 4.4344 O.3 1 noname -0.2049 15 N3 0.9031 0.0939 3.7537 N.2 1 noname -0.1896 16 N4 0.9275 2.3743 3.1780 N.2 1 noname -0.2026 17 C11 1.2162 3.1510 0.9168 C.2 1 noname -0.0095 18 C12 2.0110 -2.4703 5.0716 C.3 1 noname 0.0538 19 C13 0.9916 3.4135 2.2908 C.2 1 noname 0.0303 20 C14 1.7765 -3.5305 6.1495 C.3 1 noname -0.0409 21 C15 0.8372 4.7214 2.7354 C.2 1 noname -0.0382 22 C16 1.2301 5.0689 4.0226 C.2 1 noname -0.0112 23 C17 0.2899 5.6819 1.8927 C.2 1 noname -0.0221 24 C18 1.0757 6.3768 4.4672 C.2 1 noname -0.0052 25 C19 0.1355 6.9898 2.3373 C.2 1 noname -0.0188 26 C20 0.5284 7.3372 3.6246 C.2 1 noname 0.0214 27 C21 1.4884 6.7417 5.8193 C.3 1 noname 0.0708 28 O3 0.3784 8.6075 4.0564 O.3 1 noname -0.2736 29 O4 0.3675 7.2319 6.5402 O.3 1 noname -0.3914 30 C22 1.5493 9.3516 3.7537 C.3 1 noname 0.0423 31 H1 4.9285 -2.1453 -0.9891 H 1 noname 0.0582 32 H2 3.7290 -1.9314 -2.4312 H 1 noname 0.0582 33 H3 1.4765 -4.0209 -1.6639 H 1 noname 0.0580 34 H4 1.8186 -3.9957 0.1926 H 1 noname 0.0580 35 H5 2.9799 -0.0882 -1.3488 H 1 noname 0.0492 36 H6 0.9058 -1.7891 -1.6634 H 1 noname 0.0459 37 H7 0.2556 -2.3217 0.0271 H 1 noname 0.0459 38 H8 3.7651 -0.5614 1.4433 H 1 noname 0.0247 39 H9 5.1506 -0.8057 0.3529 H 1 noname 0.0247 40 H10 4.2811 0.7474 0.3529 H 1 noname 0.0247 41 H11 1.5868 1.5927 -0.5500 H 1 noname 0.0632 42 H12 1.2441 3.9665 0.1941 H 1 noname 0.0645 43 H13 2.6378 -2.9102 4.2960 H 1 noname 0.0570 44 H14 2.3208 -1.5494 5.5655 H 1 noname 0.0570 45 H15 1.8771 -3.0754 7.1348 H 1 noname 0.0254 46 H16 0.7736 -3.9435 6.0408 H 1 noname 0.0254 47 H17 2.5116 -4.3279 6.0408 H 1 noname 0.0254 48 H18 1.6593 4.3157 4.6834 H 1 noname 0.0634 49 H19 -0.0181 5.4094 0.8833 H 1 noname 0.0630 50 H20 -0.2936 7.7430 1.6765 H 1 noname 0.0650 51 H21 1.7978 5.8250 6.3214 H 1 noname 0.0615 52 H22 2.1840 7.5762 5.7309 H 1 noname 0.0615 53 H23 0.5359 7.1583 7.4824 H 1 noname 0.2105 54 H24 2.0338 9.6595 4.6803 H 1 noname 0.0535 55 H25 2.2339 8.7322 3.1742 H 1 noname 0.0535 56 H26 1.2791 10.2344 3.1742 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 1 15 11 15 2 16 12 16 2 17 12 15 1 18 13 17 1 19 14 18 1 20 16 19 1 21 17 19 2 22 18 20 1 23 19 21 1 24 21 22 2 25 21 23 1 26 22 24 1 27 23 25 2 28 24 26 2 29 24 27 1 30 25 26 1 31 26 28 1 32 27 29 1 33 28 30 1 34 2 31 1 35 2 32 1 36 3 33 1 37 3 34 1 38 4 35 1 39 5 36 1 40 5 37 1 41 7 38 1 42 7 39 1 43 7 40 1 44 13 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 20 45 1 49 20 46 1 50 20 47 1 51 22 48 1 52 23 49 1 53 25 50 1 54 27 51 1 55 27 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 30 56 1 @SUBSTRUCTURE 1 noname 1