@MOLECULE DB03420 45 45 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3714 -2.0576 -1.3032 O.2 1 noname -0.2451 2 C1 -0.0862 -1.0471 -0.6250 C.2 1 noname 0.1501 3 O2 -0.7314 -0.8097 0.5368 O.3 1 noname -0.2105 4 C2 1.0023 -0.0721 -1.1153 C.3 1 noname 0.1450 5 O3 2.0774 -0.0077 -0.1089 O.3 1 noname -0.3593 6 C3 0.2869 1.2761 -1.4517 C.3 1 noname 0.0011 7 C4 2.8487 1.2216 0.0078 C.3 1 noname 0.1111 8 C5 0.4862 2.3020 -0.3061 C.3 1 noname 0.0418 9 C6 1.9504 2.4728 0.2045 C.3 1 noname 0.0971 10 C7 3.7102 1.4039 -1.2434 C.3 1 noname 0.1105 11 N1 -0.0220 3.5556 -0.7041 N.3 1 noname -0.1213 12 N2 1.9342 2.8209 1.5346 N.2 1 noname -0.2276 13 O4 4.5946 0.3006 -1.3740 O.3 1 noname -0.3874 14 C8 4.5208 2.6957 -1.1208 C.3 1 noname 0.1056 15 C9 -1.2993 3.4436 -0.9726 C.2 1 noname -0.1442 16 C10 2.3483 3.9709 1.8977 C.2 1 noname 0.0178 17 O5 5.3203 2.8648 -2.2821 O.3 1 noname -0.3878 18 C11 5.4229 2.6166 0.1124 C.3 1 noname 0.0718 19 N3 -1.9624 4.4637 -1.3539 N.2 1 noname -0.2743 20 N4 -1.8953 2.2836 -0.8495 N.3 1 noname -0.1341 21 O6 2.3328 4.3050 3.1746 O.3 1 noname -0.2661 22 C12 2.8295 4.8985 0.9217 C.3 1 noname -0.0002 23 O7 6.1752 3.8155 0.2262 O.3 1 noname -0.3934 24 H1 -0.9616 -1.6444 0.9513 H 1 noname 0.2214 25 H2 1.5546 -0.4036 -1.9946 H 1 noname 0.0713 26 H3 0.7919 1.6885 -2.3251 H 1 noname 0.0315 27 H4 -0.7812 1.0619 -1.4902 H 1 noname 0.0315 28 H5 3.4615 1.0667 0.8958 H 1 noname 0.0655 29 H6 -0.1288 1.9781 0.5336 H 1 noname 0.0493 30 H7 2.4130 3.3266 -0.2906 H 1 noname 0.0597 31 H8 3.1031 1.3992 -2.1487 H 1 noname 0.0656 32 H9 0.4720 4.4326 -0.7872 H 1 noname 0.1310 33 H10 4.8460 -0.0129 -0.5021 H 1 noname 0.2106 34 H11 3.8719 3.5707 -1.0839 H 1 noname 0.0652 35 H12 5.5616 2.0043 -2.6326 H 1 noname 0.2106 36 H13 4.7853 2.5884 0.9960 H 1 noname 0.0591 37 H14 6.1563 1.8279 -0.0558 H 1 noname 0.0591 38 H15 -2.2926 4.9718 -0.5459 H 1 noname 0.1898 39 H16 -2.9031 2.2361 -0.8020 H 1 noname 0.1267 40 H17 -1.3470 1.4367 -0.8020 H 1 noname 0.1267 41 H18 2.3262 3.5104 3.7133 H 1 noname 0.2195 42 H19 3.2748 5.7569 1.4247 H 1 noname 0.0317 43 H20 3.5803 4.4131 0.2981 H 1 noname 0.0317 44 H21 2.0003 5.2327 0.2981 H 1 noname 0.0317 45 H22 6.3062 4.0242 1.1541 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 4 5 1 5 4 6 1 6 7 5 1 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 1 11 8 9 1 12 9 12 1 13 10 13 1 14 10 14 1 15 11 15 1 16 12 16 2 17 14 17 1 18 14 18 1 19 15 19 2 20 15 20 1 21 16 21 1 22 16 22 1 23 18 23 1 24 3 24 1 25 4 25 1 26 6 26 1 27 6 27 1 28 7 28 1 29 8 29 1 30 9 30 1 31 10 31 1 32 11 32 1 33 13 33 1 34 14 34 1 35 17 35 1 36 18 36 1 37 18 37 1 38 19 38 1 39 20 39 1 40 20 40 1 41 21 41 1 42 22 42 1 43 22 43 1 44 22 44 1 45 23 45 1 @SUBSTRUCTURE 1 noname 1