@MOLECULE 251587 59 64 1 SMALL USER_CHARGES @ATOM 1 S1 -5.0743 -1.2067 -3.1161 S 1 noname 0.0495 2 O1 -4.3044 -0.6410 -4.3871 O.2 1 noname -0.1896 3 O2 -5.0261 -0.1318 -1.9455 O.2 1 noname -0.1896 4 C1 -4.2867 -2.7288 -2.5658 C.3 1 noname 0.1277 5 C2 -6.7881 -1.5417 -3.5528 C.3 1 noname 0.0469 6 C3 -5.0286 -3.1481 -1.3821 C.2 1 noname 0.0573 7 C4 -4.5513 -3.7131 -3.7448 C.3 1 noname -0.0016 8 C5 -2.8289 -2.3621 -2.1550 C.3 1 noname -0.0016 9 N1 -4.4218 -3.8019 -0.3697 N.2 1 noname -0.2337 10 C6 -6.3858 -2.8420 -1.2589 C.2 1 noname 0.0537 11 C7 -3.2526 -3.9075 -4.5762 C.3 1 noname 0.0488 12 C8 -1.9165 -3.5801 -2.4619 C.3 1 noname 0.0488 13 C9 -4.9911 -4.1494 0.8102 C.2 1 noname 0.0576 14 O3 -7.1076 -2.2530 -2.2912 O.3 1 noname -0.2541 15 C10 -7.0178 -3.1667 -0.0341 C.2 1 noname 0.0733 16 O4 -2.0379 -4.1341 -3.8046 O.3 1 noname -0.3811 17 N2 -6.3000 -3.7984 0.9495 N.2 1 noname -0.2189 18 C11 -4.2145 -4.8427 1.7932 C.2 1 noname -0.0001 19 C12 -8.3818 -2.9079 -2.5026 C.3 1 noname 0.0719 20 N3 -8.3572 -2.8368 0.0266 N.3 1 noname -0.0766 21 C13 -4.7009 -5.1695 3.0972 C.2 1 noname -0.0066 22 C14 -2.8741 -5.2719 1.4952 C.2 1 noname -0.0156 23 C15 -9.1892 -2.7763 -1.1843 C.3 1 noname 0.0633 24 C16 -8.9426 -2.4600 1.2879 C.3 1 noname 0.0286 25 C17 -3.9106 -5.8719 4.0274 C.2 1 noname -0.0793 26 C18 -5.9176 -4.9303 3.7348 C.2 1 noname -0.0304 27 C19 -2.0703 -5.9835 2.4270 C.2 1 noname -0.0383 28 C20 -10.2762 -3.8619 -0.9888 C.3 1 noname 0.0650 29 C21 -10.4050 -2.9781 1.4290 C.3 1 noname 0.0600 30 N4 -4.5936 -6.0516 5.1641 N.3 1 noname -0.0764 31 C22 -2.5886 -6.2910 3.7109 C.2 1 noname -0.0289 32 C23 -5.8108 -5.4902 5.0079 C.2 1 noname -0.1103 33 O5 -10.9398 -3.7718 0.3153 O.3 1 noname -0.3782 34 H1 -7.3787 -1.6572 -2.6440 H 1 noname 0.0426 35 H2 -7.1825 -0.7120 -4.1394 H 1 noname 0.0426 36 H3 -6.8409 -2.4589 -4.1394 H 1 noname 0.0426 37 H4 -4.7842 -4.6803 -3.2995 H 1 noname 0.0313 38 H5 -5.2727 -3.2279 -4.4023 H 1 noname 0.0313 39 H6 -2.5064 -1.5506 -2.8075 H 1 noname 0.0313 40 H7 -2.8251 -2.2261 -1.0735 H 1 noname 0.0313 41 H8 -3.3805 -4.8271 -5.1472 H 1 noname 0.0567 42 H9 -3.0675 -2.9661 -5.0935 H 1 noname 0.0567 43 H10 -0.8883 -3.2217 -2.4126 H 1 noname 0.0567 44 H11 -2.2436 -4.3890 -1.8085 H 1 noname 0.0567 45 H12 -8.8919 -2.3346 -3.2767 H 1 noname 0.0589 46 H13 -8.1571 -3.9622 -2.6641 H 1 noname 0.0589 47 H14 -2.4473 -5.0475 0.5177 H 1 noname 0.0630 48 H15 -9.6208 -1.7777 -1.2532 H 1 noname 0.0520 49 H16 -8.3378 -2.9687 2.0386 H 1 noname 0.0459 50 H17 -8.9788 -1.3708 1.2637 H 1 noname 0.0459 51 H18 -6.7807 -4.4092 3.3205 H 1 noname 0.0643 52 H19 -1.0602 -6.2922 2.1579 H 1 noname 0.0623 53 H20 -11.0607 -3.6647 -1.7194 H 1 noname 0.0583 54 H21 -9.7681 -4.8262 -0.9815 H 1 noname 0.0583 55 H22 -10.4051 -3.6721 2.2695 H 1 noname 0.0580 56 H23 -11.0430 -2.0946 1.4516 H 1 noname 0.0580 57 H24 -4.2528 -6.5245 5.9889 H 1 noname 0.1522 58 H25 -1.9855 -6.8364 4.4368 H 1 noname 0.0642 59 H26 -6.5793 -5.4891 5.7809 H 1 noname 0.0789 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 10 15 2 15 11 16 1 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 1 20 15 20 1 21 15 17 1 22 18 21 2 23 18 22 1 24 23 19 1 25 20 24 1 26 23 20 1 27 21 25 1 28 21 26 1 29 22 27 2 30 23 28 1 31 24 29 1 32 25 30 1 33 25 31 2 34 26 32 2 35 27 31 1 36 28 33 1 37 29 33 1 38 30 32 1 39 5 34 1 40 5 35 1 41 5 36 1 42 7 37 1 43 7 38 1 44 8 39 1 45 8 40 1 46 11 41 1 47 11 42 1 48 12 43 1 49 12 44 1 50 19 45 1 51 19 46 1 52 22 47 1 53 23 48 1 54 24 49 1 55 24 50 1 56 26 51 1 57 27 52 1 58 28 53 1 59 28 54 1 60 29 55 1 61 29 56 1 62 30 57 1 63 31 58 1 64 32 59 1 @SUBSTRUCTURE 1 noname 1