@MOLECULE 76962475 62 66 1 SMALL USER_CHARGES @ATOM 1 S1 8.8653 4.0913 -1.8446 S.3 1 noname -0.0111 2 O1 3.1336 2.9341 -0.0466 O.3 1 noname -0.2697 3 O2 -3.0297 -1.7907 1.0254 O.3 1 noname -0.2073 4 O3 9.7892 7.3940 -2.8227 O.2 1 noname -0.2838 5 O4 11.4513 3.2106 -1.2239 O.2 1 noname -0.2742 6 N1 0.7274 0.5516 -0.8199 N.3 1 noname -0.0275 7 N2 1.8602 0.4590 1.1249 N.2 1 noname -0.2210 8 N3 10.9228 5.6004 -1.6453 N.3 1 noname 0.0878 9 N4 -6.9218 1.9089 2.5157 N.3 1 noname -0.1582 10 C1 0.0540 -0.2193 0.0229 C.2 1 noname -0.0429 11 C2 7.0756 6.3959 -2.1475 C.3 1 noname -0.0070 12 C3 8.4010 5.8443 -1.5275 C.3 1 noname 0.0916 13 C4 1.8119 0.9372 -0.1306 C.2 1 noname -0.0228 14 C5 0.7626 -0.2928 1.2416 C.2 1 noname 0.0078 15 C6 5.9052 5.6189 -1.6717 C.2 1 noname -0.0646 16 C7 2.8743 1.7009 -0.7335 C.3 1 noname 0.1094 17 C8 -1.1865 -0.8593 -0.1565 C.2 1 noname 0.0063 18 C9 -1.6946 -1.4879 1.0191 C.2 1 noname 0.0191 19 C10 0.3219 -1.0313 2.3641 C.2 1 noname 0.0015 20 C11 0.3813 0.8902 -2.1441 C.3 1 noname -0.0570 21 C12 9.7194 6.3902 -2.0811 C.2 1 noname 0.0909 22 C13 4.0846 3.7526 -0.6411 C.2 1 noname 0.0004 23 C14 5.2627 5.9049 -0.4104 C.2 1 noname -0.0468 24 C15 5.6210 4.4589 -2.4498 C.2 1 noname -0.0468 25 C16 -0.9470 -1.6440 2.2305 C.2 1 noname -0.0040 26 C17 4.3471 4.9430 0.1147 C.2 1 noname -0.0285 27 C18 4.7271 3.5199 -1.9154 C.2 1 noname -0.0285 28 C19 -3.9061 -0.7723 1.4128 C.2 1 noname -0.0347 29 C20 10.6633 4.1405 -1.5012 C.2 1 noname 0.0849 30 C21 -6.3115 -0.2801 1.7730 C.2 1 noname -0.0579 31 C22 -4.5988 1.4914 2.1819 C.2 1 noname -0.0579 32 C23 -5.9542 1.0522 2.1615 C.2 1 noname -0.0537 33 C24 -5.2851 -1.1918 1.3976 C.2 1 noname -0.0415 34 C25 -3.5687 0.5797 1.8069 C.2 1 noname -0.0415 35 C26 -7.7107 -0.6968 1.7622 C.3 1 noname 0.0027 36 C27 -4.2693 2.8565 2.5812 C.3 1 noname 0.0027 37 H1 6.9533 7.4431 -1.8709 H 1 noname 0.0332 38 H2 7.1783 6.2557 -3.2236 H 1 noname 0.0332 39 H3 8.3983 5.9456 -0.4422 H 1 noname 0.0521 40 H4 2.6262 1.9099 -1.7742 H 1 noname 0.0654 41 H5 3.8107 1.1460 -0.6745 H 1 noname 0.0654 42 H6 -1.6794 -0.8725 -1.0494 H 1 noname 0.0671 43 H7 0.8809 -1.1167 3.2130 H 1 noname 0.0646 44 H8 -0.5781 1.4076 -2.1479 H 1 noname 0.0436 45 H9 0.3072 -0.0171 -2.7437 H 1 noname 0.0436 46 H10 1.1472 1.5420 -2.5645 H 1 noname 0.0436 47 H11 5.4577 6.7709 0.0921 H 1 noname 0.0626 48 H12 6.0526 4.3168 -3.3630 H 1 noname 0.0626 49 H13 -1.3292 -2.1970 2.9976 H 1 noname 0.0651 50 H14 3.8877 5.0998 1.0117 H 1 noname 0.0650 51 H15 4.5278 2.6630 -2.4315 H 1 noname 0.0650 52 H16 11.7880 6.0042 -1.4739 H 1 noname 0.1409 53 H17 -5.5255 -2.1427 1.1177 H 1 noname 0.0653 54 H18 -2.5939 0.8799 1.8163 H 1 noname 0.0653 55 H19 -7.9912 -1.0021 0.7541 H 1 noname 0.0280 56 H20 -8.3401 0.1351 2.0783 H 1 noname 0.0280 57 H21 -7.8455 -1.5347 2.4463 H 1 noname 0.0280 58 H22 -3.7618 3.3628 1.7601 H 1 noname 0.0280 59 H23 -5.1849 3.3936 2.8288 H 1 noname 0.0280 60 H24 -3.6153 2.8323 3.4528 H 1 noname 0.0280 61 H25 -7.7371 1.6916 2.0372 H 1 noname 0.1243 62 H26 -7.0795 1.8417 3.4705 H 1 noname 0.1243 @BOND 1 1 12 1 2 1 29 1 3 2 16 1 4 2 22 1 5 3 18 1 6 3 28 1 7 4 21 2 8 5 29 2 9 6 10 1 10 6 13 1 11 6 20 1 12 7 13 2 13 7 14 1 14 8 21 1 15 8 29 1 16 8 52 1 17 9 32 1 18 9 61 1 19 9 62 1 20 10 14 2 21 10 17 1 22 12 11 1 23 11 15 1 24 11 37 1 25 11 38 1 26 12 21 1 27 12 39 1 28 13 16 1 29 14 19 1 30 15 23 2 31 15 24 1 32 16 40 1 33 16 41 1 34 17 18 2 35 17 42 1 36 18 25 1 37 19 25 2 38 19 43 1 39 20 44 1 40 20 45 1 41 20 46 1 42 22 26 2 43 22 27 1 44 23 26 1 45 23 47 1 46 24 27 2 47 24 48 1 48 25 49 1 49 26 50 1 50 27 51 1 51 28 33 2 52 28 34 1 53 30 32 2 54 30 33 1 55 30 35 1 56 31 32 1 57 31 34 2 58 31 36 1 59 33 53 1 60 34 54 1 61 35 55 1 62 35 56 1 63 35 57 1 64 36 58 1 65 36 59 1 66 36 60 1 @SUBSTRUCTURE 1 noname 1