@MOLECULE DB01295 52 53 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7102 -1.3023 -0.2545 O.3 1 noname -0.2732 2 C1 0.1353 -0.2916 -0.5479 C.2 1 noname -0.0028 3 C2 -1.8647 -0.7822 0.3883 C.3 1 noname 0.0806 4 C3 1.1049 0.0924 0.3711 C.2 1 noname -0.0365 5 C4 0.0362 0.3651 -1.7690 C.2 1 noname -0.0399 6 C5 -2.8229 -1.9277 0.7209 C.3 1 noname 0.0904 7 C6 1.9754 1.1330 0.0690 C.2 1 noname -0.0499 8 C7 0.9067 1.4058 -2.0711 C.2 1 noname -0.0544 9 O2 -2.1757 -2.8507 1.5844 O.3 1 noname -0.3892 10 C8 -4.0667 -1.3673 1.4135 C.3 1 noname 0.0236 11 C9 1.8764 1.7897 -1.1521 C.2 1 noname -0.0778 12 C10 2.9939 1.5363 1.0342 C.3 1 noname -0.0004 13 N1 -4.9824 -2.4619 1.7312 N.3 1 noname -0.3137 14 C11 -6.1710 -1.9264 2.3930 C.3 1 noname -0.0006 15 C12 -7.1292 -3.0719 2.7256 C.3 1 noname 0.0128 16 C13 -8.3161 -2.5371 3.3865 C.2 1 noname -0.0587 17 C14 -9.3348 -3.3944 3.7859 C.2 1 noname -0.0242 18 C15 -8.4275 -1.1708 3.6162 C.2 1 noname -0.0650 19 C16 -10.4648 -2.8853 4.4151 C.2 1 noname 0.0237 20 C17 -9.5576 -0.6617 4.2454 C.2 1 noname -0.0236 21 O3 -11.4542 -3.7178 4.8031 O.3 1 noname -0.2673 22 C18 -10.5762 -1.5189 4.6449 C.2 1 noname 0.0178 23 C19 -12.3954 -3.8581 3.7491 C.3 1 noname 0.0424 24 O4 -11.6737 -1.0245 5.2560 O.3 1 noname -0.2684 25 C20 -11.4643 -1.0028 6.6603 C.3 1 noname 0.0424 26 H1 -1.5083 -0.3569 1.3266 H 1 noname 0.0599 27 H2 -2.3464 -0.1431 -0.3516 H 1 noname 0.0599 28 H3 1.1826 -0.4226 1.3286 H 1 noname 0.0652 29 H4 -0.7242 0.0640 -2.4896 H 1 noname 0.0650 30 H5 -3.0862 -2.4978 -0.1701 H 1 noname 0.0638 31 H6 0.8290 1.9207 -3.0286 H 1 noname 0.0623 32 H7 -2.3458 -2.6080 2.4975 H 1 noname 0.2106 33 H8 -3.7512 -0.9524 2.3707 H 1 noname 0.0455 34 H9 -4.5893 -0.7385 0.6926 H 1 noname 0.0455 35 H10 2.5590 2.6058 -1.3890 H 1 noname 0.0625 36 H11 2.6157 1.3866 2.0455 H 1 noname 0.0279 37 H12 3.8909 0.9343 0.8889 H 1 noname 0.0279 38 H13 3.2355 2.5892 0.8889 H 1 noname 0.0279 39 H14 -4.8191 -3.4371 1.5254 H 1 noname 0.1223 40 H15 -5.8246 -1.5033 3.3359 H 1 noname 0.0431 41 H16 -6.6626 -1.2894 1.6578 H 1 noname 0.0431 42 H17 -7.4760 -3.4951 1.7829 H 1 noname 0.0329 43 H18 -6.6380 -3.7090 3.4610 H 1 noname 0.0329 44 H19 -9.2474 -4.4658 3.6058 H 1 noname 0.0654 45 H20 -7.6287 -0.4986 3.3030 H 1 noname 0.0626 46 H21 -9.6449 0.4098 4.4256 H 1 noname 0.0651 47 H22 -12.5686 -4.9166 3.5551 H 1 noname 0.0535 48 H23 -13.3338 -3.3827 4.0343 H 1 noname 0.0535 49 H24 -12.0061 -3.3827 2.8488 H 1 noname 0.0535 50 H25 -11.4084 -2.0248 7.0351 H 1 noname 0.0535 51 H26 -10.5316 -0.4834 6.8805 H 1 noname 0.0535 52 H27 -12.2921 -0.4834 7.1431 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 6 9 1 9 6 10 1 10 7 11 2 11 7 12 1 12 8 11 1 13 10 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 18 20 2 21 19 21 1 22 19 22 2 23 20 22 1 24 21 23 1 25 22 24 1 26 24 25 1 27 3 26 1 28 3 27 1 29 4 28 1 30 5 29 1 31 6 30 1 32 8 31 1 33 9 32 1 34 10 33 1 35 10 34 1 36 11 35 1 37 12 36 1 38 12 37 1 39 12 38 1 40 13 39 1 41 14 40 1 42 14 41 1 43 15 42 1 44 15 43 1 45 17 44 1 46 18 45 1 47 20 46 1 48 23 47 1 49 23 48 1 50 23 49 1 51 25 50 1 52 25 51 1 53 25 52 1 @SUBSTRUCTURE 1 noname 1