@MOLECULE 76969213 56 58 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1771 -1.3303 4.4765 O.3 1 noname -0.2614 2 O2 2.1313 0.0618 5.3592 O.3 1 noname -0.2589 3 O3 -2.4485 -2.3205 7.1529 O.3 1 noname -0.3821 4 O4 5.2312 -1.8081 4.9151 O.3 1 noname -0.3821 5 O5 -4.6514 0.8627 -5.0125 O.3 1 noname -0.2177 6 O6 -3.8944 2.4749 -3.6339 O.2 1 noname -0.2544 7 N1 -2.3451 1.7723 1.1865 N.3 1 noname 0.0040 8 N2 0.2103 3.9497 3.5139 N.2 1 noname -0.2517 9 N3 -1.6676 3.8167 2.1023 N.2 1 noname -0.2421 10 C1 -0.4246 1.7726 2.6024 C.2 1 noname -0.0124 11 C2 0.4247 2.5981 3.3967 C.2 1 noname 0.0466 12 C3 -1.4922 2.4624 1.9558 C.2 1 noname 0.0376 13 C4 0.1591 -0.1307 3.9564 C.2 1 noname 0.0459 14 C5 -0.5467 0.4186 2.8923 C.2 1 noname 0.0269 15 C6 1.2763 0.6391 4.4886 C.2 1 noname 0.0607 16 C7 1.4779 2.0164 4.0927 C.2 1 noname 0.0383 17 C8 -1.8896 1.7466 -0.0735 C.2 1 noname -0.0292 18 C9 -2.1382 1.0572 -2.3668 C.2 1 noname -0.0516 19 C10 -2.6107 1.0839 -1.0598 C.2 1 noname -0.0507 20 C11 -0.6960 2.3826 -0.3940 C.2 1 noname -0.0574 21 C12 -1.1223 -1.1456 5.5200 C.3 1 noname 0.0769 22 C13 3.1967 -0.5460 4.6438 C.3 1 noname 0.0769 23 C14 -2.8956 0.3612 -3.4028 C.3 1 noname 0.0587 24 C15 -0.9446 1.6933 -2.6874 C.2 1 noname -0.0755 25 C16 -0.8313 4.5957 2.8775 C.2 1 noname 0.0409 26 C17 -0.2234 2.3560 -1.7010 C.2 1 noname -0.0607 27 C18 -1.5033 -2.5051 6.1094 C.3 1 noname 0.0703 28 C19 4.1658 -1.2003 5.6305 C.3 1 noname 0.0703 29 C20 -3.8390 1.2879 -4.0216 C.2 1 noname 0.1371 30 C21 -2.8021 -3.5823 7.7000 C.3 1 noname 0.0357 31 C22 6.1306 -2.4154 5.8309 C.3 1 noname 0.0357 32 H1 -1.1541 -0.1718 2.3242 H 1 noname 0.0659 33 H2 2.3346 2.5257 4.3098 H 1 noname 0.0674 34 H3 -3.2162 2.1985 1.2067 H 1 noname 0.1357 35 H4 -3.4866 0.6171 -0.8246 H 1 noname 0.0642 36 H5 -0.1668 2.8689 0.3298 H 1 noname 0.0639 37 H6 -2.0130 -0.6598 5.1217 H 1 noname 0.0596 38 H7 -0.6856 -0.5212 6.2994 H 1 noname 0.0596 39 H8 2.7965 -1.3042 3.9708 H 1 noname 0.0596 40 H9 3.7244 0.2118 4.0646 H 1 noname 0.0596 41 H10 -3.4421 -0.4699 -2.9570 H 1 noname 0.0422 42 H11 -2.2103 -0.0193 -4.1602 H 1 noname 0.0422 43 H12 -0.5978 1.6737 -3.6464 H 1 noname 0.0625 44 H13 -0.9761 5.6006 2.9754 H 1 noname 0.1062 45 H14 0.6525 2.8227 -1.9362 H 1 noname 0.0623 46 H15 -1.9399 -3.1296 5.3300 H 1 noname 0.0590 47 H16 -0.6126 -2.9910 6.5077 H 1 noname 0.0590 48 H17 3.6381 -1.9581 6.2097 H 1 noname 0.0590 49 H18 4.5661 -0.4421 6.3036 H 1 noname 0.0590 50 H19 -3.5276 -3.4406 8.5010 H 1 noname 0.0529 51 H20 -3.2388 -4.2067 6.9205 H 1 noname 0.0529 52 H21 -1.9114 -4.0681 8.0983 H 1 noname 0.0529 53 H22 6.9485 -2.8820 5.2817 H 1 noname 0.0529 54 H23 5.6030 -3.1732 6.4100 H 1 noname 0.0529 55 H24 6.5309 -1.6572 6.5039 H 1 noname 0.0529 56 H25 -4.9456 1.4882 -5.7072 H 1 noname 0.2213 @BOND 1 1 13 1 2 1 21 1 3 2 15 1 4 2 22 1 5 3 27 1 6 3 30 1 7 4 28 1 8 4 31 1 9 5 29 1 10 5 56 1 11 6 29 2 12 7 12 1 13 7 17 1 14 7 34 1 15 8 11 1 16 8 25 2 17 9 12 2 18 9 25 1 19 10 11 1 20 10 12 1 21 10 14 2 22 11 16 2 23 13 14 1 24 13 15 2 25 14 32 1 26 15 16 1 27 16 33 1 28 17 19 1 29 17 20 2 30 18 19 2 31 18 23 1 32 18 24 1 33 19 35 1 34 20 26 1 35 20 36 1 36 21 27 1 37 21 37 1 38 21 38 1 39 22 28 1 40 22 39 1 41 22 40 1 42 23 29 1 43 23 41 1 44 23 42 1 45 24 26 2 46 24 43 1 47 25 44 1 48 26 45 1 49 27 46 1 50 27 47 1 51 28 48 1 52 28 49 1 53 30 50 1 54 30 51 1 55 30 52 1 56 31 53 1 57 31 54 1 58 31 55 1 @SUBSTRUCTURE 1 noname 1