@MOLECULE DB01883 62 63 1 SMALL USER_CHARGES @ATOM 1 S1 -4.5500 0.8831 -6.4027 S.3 1 noname -0.1652 2 C1 -3.5114 -0.1431 -5.3499 C.3 1 noname -0.0050 3 C2 -6.0791 1.2752 -5.5379 C.3 1 noname -0.0184 4 C3 -2.2117 -0.4765 -6.0850 C.3 1 noname -0.0197 5 C4 -1.3289 -1.3487 -5.1902 C.3 1 noname 0.0883 6 N1 -1.0310 -0.6518 -4.0012 N.3 1 noname -0.0663 7 C5 -0.0886 -1.6668 -5.8916 C.2 1 noname 0.0413 8 C6 -1.3983 -1.1598 -2.8169 C.2 1 noname 0.0494 9 O1 0.2119 -2.8583 -6.1208 O.2 1 noname -0.2923 10 N2 0.7276 -0.6815 -6.2898 N.3 1 noname -0.0852 11 O2 -1.4739 -2.3982 -2.6643 O.2 1 noname -0.2899 12 C7 -1.7102 -0.2669 -1.7047 C.3 1 noname 0.0907 13 N3 -2.8261 0.6052 -2.0770 N.3 1 noname -0.0559 14 C8 -2.1447 -1.0968 -0.4885 C.3 1 noname -0.0274 15 C9 -2.6863 1.8830 -1.3435 C.2 1 noname 0.0543 16 C10 -3.9813 -0.2639 -1.7599 C.3 1 noname 0.0067 17 C11 -3.6529 -1.2524 -0.6448 C.3 1 noname -0.0379 18 O3 -1.6276 2.1849 -0.7515 O.2 1 noname -0.2883 19 C12 -3.8936 2.8142 -1.3434 C.3 1 noname 0.0920 20 N4 -4.9037 2.2885 -0.4155 N.3 1 noname -0.0687 21 C13 -3.4132 4.2071 -0.9049 C.3 1 noname -0.0034 22 C14 -6.1230 1.9634 -0.8664 C.2 1 noname 0.0454 23 C15 -4.5181 5.1516 -0.9073 C.2 1 noname -0.0660 24 O4 -6.9826 1.5161 -0.0767 O.2 1 noname -0.2928 25 C16 -6.4475 2.1318 -2.2799 C.3 1 noname 0.0643 26 C17 -5.2911 5.3093 0.3014 C.2 1 noname -0.0475 27 C18 -4.8316 5.8677 -2.1132 C.2 1 noname -0.0475 28 S2 -7.8279 3.2749 -2.4466 S.3 1 noname -0.1698 29 C19 -6.4190 6.1751 0.2847 C.2 1 noname -0.0312 30 C20 -5.9639 6.7405 -2.1155 C.2 1 noname -0.0312 31 C21 -6.7371 6.8741 -0.9236 C.2 1 noname -0.0019 32 O5 -7.8111 7.6919 -0.9358 O.3 1 noname -0.2861 33 H1 -3.1832 0.4368 -4.4874 H 1 noname 0.0380 34 H2 -3.9868 -1.1133 -5.2055 H 1 noname 0.0380 35 H3 -5.9095 1.2317 -4.4621 H 1 noname 0.0343 36 H4 -6.4058 2.2778 -5.8140 H 1 noname 0.0343 37 H5 -6.8480 0.5536 -5.8140 H 1 noname 0.0343 38 H6 -2.4849 -1.0853 -6.9469 H 1 noname 0.0296 39 H7 -1.6812 0.4648 -6.2288 H 1 noname 0.0296 40 H8 -1.8150 -2.2764 -4.8881 H 1 noname 0.0566 41 H9 -0.5428 0.2324 -3.9978 H 1 noname 0.1318 42 H10 1.7088 -0.8681 -6.4399 H 1 noname 0.1271 43 H11 0.3616 0.2478 -6.4399 H 1 noname 0.1271 44 H12 -0.8257 0.3407 -1.5130 H 1 noname 0.0568 45 H13 -1.6984 -2.0868 -0.5821 H 1 noname 0.0288 46 H14 -1.9645 -0.5001 0.4057 H 1 noname 0.0288 47 H15 -4.7550 0.4008 -1.3755 H 1 noname 0.0436 48 H16 -4.1652 -0.8515 -2.6593 H 1 noname 0.0436 49 H17 -3.8543 -2.2588 -1.0119 H 1 noname 0.0280 50 H18 -4.1274 -0.9015 0.2716 H 1 noname 0.0280 51 H19 -4.3774 2.8598 -2.3191 H 1 noname 0.0570 52 H20 -4.7537 2.1447 0.5729 H 1 noname 0.1318 53 H21 -3.0950 4.1324 0.1350 H 1 noname 0.0337 54 H22 -2.7182 4.5684 -1.6628 H 1 noname 0.0337 55 H23 -5.5401 2.5753 -2.6898 H 1 noname 0.0473 56 H24 -6.7499 1.1298 -2.5842 H 1 noname 0.0473 57 H25 -5.0261 4.7803 1.2168 H 1 noname 0.0626 58 H26 -4.2221 5.7511 -3.0093 H 1 noname 0.0626 59 H27 -8.2541 3.6278 -1.2482 H 1 noname 0.1027 60 H28 -7.0275 6.3006 1.1802 H 1 noname 0.0650 61 H29 -6.2339 7.2964 -3.0134 H 1 noname 0.0650 62 H30 -8.0722 7.8907 -0.0337 H 1 noname 0.2181 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 5 7 1 7 6 8 1 8 7 9 2 9 7 10 1 10 8 11 2 11 12 8 1 12 12 13 1 13 12 14 1 14 13 15 1 15 13 16 1 16 14 17 1 17 15 18 2 18 15 19 1 19 16 17 1 20 19 20 1 21 19 21 1 22 20 22 1 23 21 23 1 24 22 24 2 25 22 25 1 26 23 26 2 27 23 27 1 28 25 28 1 29 26 29 1 30 27 30 2 31 29 31 2 32 30 31 1 33 31 32 1 34 2 33 1 35 2 34 1 36 3 35 1 37 3 36 1 38 3 37 1 39 4 38 1 40 4 39 1 41 5 40 1 42 6 41 1 43 10 42 1 44 10 43 1 45 12 44 1 46 14 45 1 47 14 46 1 48 16 47 1 49 16 48 1 50 17 49 1 51 17 50 1 52 19 51 1 53 20 52 1 54 21 53 1 55 21 54 1 56 25 55 1 57 25 56 1 58 26 57 1 59 27 58 1 60 28 59 1 61 29 60 1 62 30 61 1 63 32 62 1 @SUBSTRUCTURE 1 noname 1