@MOLECULE 76966159 52 57 1 SMALL USER_CHARGES @ATOM 1 O1 -2.1382 1.8010 -3.1496 O.3 1 noname -0.1912 2 O2 1.0529 1.1482 -2.2037 O.3 1 noname -0.3464 3 O3 -0.4712 -2.6805 -0.1978 O.2 1 noname -0.2649 4 O4 -0.4801 3.1903 -4.1771 O.2 1 noname -0.2463 5 O5 -0.5493 6.2132 -1.4054 O.2 1 noname -0.2870 6 N1 -1.5075 -0.6422 -0.9759 N.3 1 noname -0.1137 7 N2 0.0194 0.2788 -2.2647 N.3 1 noname -0.1211 8 N3 -2.2767 5.0262 -2.2480 N.3 1 noname 0.0472 9 N4 -4.1767 6.2291 -3.0637 N.2 1 noname -0.2263 10 C1 -2.1999 1.4726 -1.7520 C.3 1 noname 0.1382 11 C2 -0.9811 0.6322 -1.2416 C.3 1 noname 0.1330 12 C3 -2.2885 2.8260 -1.0206 C.3 1 noname 0.0103 13 C4 0.4904 -1.0716 -1.9004 C.3 1 noname 0.1160 14 C5 -3.3253 0.5265 -1.5922 C.2 1 noname -0.0109 15 C6 -2.8368 -0.7435 -1.1879 C.2 1 noname -0.0048 16 C7 -1.5547 3.7850 -1.9918 C.3 1 noname 0.1124 17 C8 -0.5168 -1.6408 -0.8901 C.2 1 noname 0.1501 18 C9 -1.2837 2.9348 -3.2545 C.2 1 noname 0.1537 19 C10 0.5166 -1.9565 -3.1482 C.3 1 noname -0.0360 20 C11 1.9031 -1.0949 -1.3134 C.3 1 noname -0.0360 21 C12 -4.6989 0.7212 -1.9457 C.2 1 noname -0.0383 22 C13 -3.6798 -1.8984 -1.1633 C.2 1 noname -0.0287 23 C14 -5.5432 -0.4270 -1.9131 C.2 1 noname -0.0558 24 C15 -5.0408 -1.7126 -1.5418 C.2 1 noname -0.0522 25 C16 -1.6857 6.2374 -1.9257 C.2 1 noname 0.0543 26 C17 -3.5502 5.0420 -2.8220 C.2 1 noname -0.0147 27 C18 -2.2928 7.5153 -2.1502 C.2 1 noname 0.0267 28 C19 -3.5735 7.4271 -2.7426 C.2 1 noname 0.0383 29 C20 -1.4973 8.6323 -2.3774 C.2 1 noname -0.0062 30 C21 -4.2480 8.6061 -3.0378 C.2 1 noname -0.0071 31 C22 -1.9610 9.6626 -3.1871 C.2 1 noname -0.0452 32 C23 -3.4147 9.7680 -3.2917 C.2 1 noname -0.0329 33 H1 -0.4837 1.0683 -0.3575 H 1 noname 0.0706 34 H2 -3.3332 3.1250 -0.9350 H 1 noname 0.0323 35 H3 -1.8544 2.8068 -0.0210 H 1 noname 0.0323 36 H4 -0.5476 3.9251 -1.5708 H 1 noname 0.0586 37 H5 2.1788 -2.1211 -1.0705 H 1 noname 0.0255 38 H6 1.9307 -0.4875 -0.4087 H 1 noname 0.0255 39 H7 2.6063 -0.6927 -2.0427 H 1 noname 0.0255 40 H8 0.8644 -2.9538 -2.8792 H 1 noname 0.0255 41 H9 -0.4872 -2.0227 -3.5678 H 1 noname 0.0255 42 H10 1.1912 -1.5233 -3.8867 H 1 noname 0.0255 43 H11 -5.0570 1.6393 -2.2089 H 1 noname 0.0627 44 H12 -3.3230 -2.8133 -0.8874 H 1 noname 0.0639 45 H13 1.7181 0.9133 -2.8840 H 1 noname 0.2378 46 H14 -6.5280 -0.3289 -2.1603 H 1 noname 0.0622 47 H15 -5.6706 -2.5149 -1.5479 H 1 noname 0.0623 48 H16 -4.0121 4.1645 -3.0607 H 1 noname 0.0979 49 H17 -0.5734 8.6960 -1.9500 H 1 noname 0.0631 50 H18 -5.2663 8.6523 -3.0738 H 1 noname 0.0645 51 H19 -1.3309 10.3002 -3.6738 H 1 noname 0.0622 52 H20 -3.8444 10.6582 -3.5433 H 1 noname 0.0623 @BOND 1 10 1 1 2 1 18 1 3 2 7 1 4 2 45 1 5 3 17 2 6 4 18 2 7 5 25 2 8 6 11 1 9 6 15 1 10 6 17 1 11 7 11 1 12 7 13 1 13 16 8 1 14 8 25 1 15 8 26 1 16 9 26 2 17 9 28 1 18 10 11 1 19 10 12 1 20 10 14 1 21 11 33 1 22 12 16 1 23 12 34 1 24 12 35 1 25 13 17 1 26 13 19 1 27 13 20 1 28 14 15 1 29 14 21 2 30 15 22 2 31 16 18 1 32 16 36 1 33 19 40 1 34 19 41 1 35 19 42 1 36 20 37 1 37 20 38 1 38 20 39 1 39 21 23 1 40 21 43 1 41 22 24 1 42 22 44 1 43 23 24 2 44 23 46 1 45 24 47 1 46 25 27 1 47 26 48 1 48 27 28 1 49 27 29 2 50 28 30 2 51 29 31 1 52 29 49 1 53 30 32 1 54 30 50 1 55 31 32 2 56 31 51 1 57 32 52 1 @SUBSTRUCTURE 1 noname 1