@MOLECULE 91844466 42 43 1 SMALL USER_CHARGES @ATOM 1 O1 1.4067 -1.1370 1.0893 O.3 1 noname -0.2046 2 O2 0.0927 -0.6344 2.8481 O.2 1 noname -0.2510 3 N1 -2.3903 -1.9819 -1.0458 N.3 1 noname -0.3128 4 C1 -1.3137 -2.1543 -0.0137 C.3 1 noname 0.0231 5 C2 -1.4400 -3.4287 0.9242 C.3 1 noname -0.0366 6 C3 -1.0600 -0.7804 0.7049 C.3 1 noname 0.0854 7 C4 -2.8540 -4.0376 0.7737 C.3 1 noname -0.0506 8 C5 -3.2986 -4.2914 -0.7022 C.3 1 noname -0.0406 9 C6 -2.7649 -3.2607 -1.7291 C.3 1 noname -0.0045 10 C7 -2.2116 -0.0597 1.3923 C.2 1 noname -0.0487 11 C8 0.2000 -0.8479 1.6211 C.2 1 noname 0.1446 12 C9 -3.2942 -0.8097 1.9865 C.2 1 noname -0.0532 13 C10 -2.2431 1.3835 1.4586 C.2 1 noname -0.0532 14 C11 -4.3847 -0.1442 2.6245 C.2 1 noname -0.0595 15 C12 -3.3214 2.0706 2.0979 C.2 1 noname -0.0595 16 C13 2.3839 -1.8096 1.8697 C.3 1 noname 0.0562 17 C14 -4.3759 1.2832 2.6669 C.2 1 noname -0.0614 18 C15 2.7538 -3.1320 1.1950 C.3 1 noname -0.0318 19 C16 3.8067 -3.8566 2.0359 C.3 1 noname -0.0632 20 H1 -0.4273 -2.3623 -0.6331 H 1 noname 0.0476 21 H2 -1.2799 -3.1339 1.9612 H 1 noname 0.0283 22 H3 -0.7197 -4.1698 0.5779 H 1 noname 0.0283 23 H4 -0.7270 -0.1428 -0.1208 H 1 noname 0.0475 24 H5 -3.5816 -3.3927 1.2665 H 1 noname 0.0267 25 H6 -2.9076 -4.9712 1.3336 H 1 noname 0.0267 26 H7 -4.3869 -4.3250 -0.7532 H 1 noname 0.0279 27 H8 -2.9214 -5.2611 -1.0270 H 1 noname 0.0279 28 H9 -2.0874 -1.2990 -1.7432 H 1 noname 0.1225 29 H10 -3.5327 -3.0617 -2.4768 H 1 noname 0.0428 30 H11 -1.8626 -3.6561 -2.1956 H 1 noname 0.0428 31 H12 -3.2793 -1.8289 1.9498 H 1 noname 0.0625 32 H13 -1.4829 1.9211 1.0421 H 1 noname 0.0625 33 H14 -5.1505 -0.6749 3.0395 H 1 noname 0.0622 34 H15 -3.3400 3.0892 2.1477 H 1 noname 0.0622 35 H16 1.9816 -2.0086 2.8630 H 1 noname 0.0572 36 H17 3.2728 -1.1847 1.9562 H 1 noname 0.0572 37 H18 -5.1529 1.7630 3.1214 H 1 noname 0.0622 38 H19 1.8649 -3.7568 1.1085 H 1 noname 0.0287 39 H20 3.1561 -2.9330 0.2017 H 1 noname 0.0287 40 H21 4.0702 -4.7987 1.5552 H 1 noname 0.0231 41 H22 3.4044 -4.0556 3.0292 H 1 noname 0.0231 42 H23 4.6956 -3.2317 2.1224 H 1 noname 0.0231 @BOND 1 1 11 1 2 1 16 1 3 2 11 2 4 3 4 1 5 3 9 1 6 3 28 1 7 4 5 1 8 4 6 1 9 4 20 1 10 5 7 1 11 5 21 1 12 5 22 1 13 6 10 1 14 6 11 1 15 6 23 1 16 7 8 1 17 7 24 1 18 7 25 1 19 8 9 1 20 8 26 1 21 8 27 1 22 9 29 1 23 9 30 1 24 10 12 2 25 10 13 1 26 12 14 1 27 12 31 1 28 13 15 2 29 13 32 1 30 14 17 2 31 14 33 1 32 15 17 1 33 15 34 1 34 16 18 1 35 16 35 1 36 16 36 1 37 17 37 1 38 18 19 1 39 18 38 1 40 18 39 1 41 19 40 1 42 19 41 1 43 19 42 1 @SUBSTRUCTURE 1 noname 1