@MOLECULE DB04772 72 73 1 SMALL USER_CHARGES @ATOM 1 S1 -2.7483 0.4083 -0.6422 S 1 noname -0.0600 2 O1 -2.3492 1.7534 0.1267 O.2 1 noname -0.1919 3 O2 -2.9433 -0.7272 0.4879 O.2 1 noname -0.1919 4 N1 -1.4162 -0.1342 -1.7023 N.3 1 noname 0.0099 5 C1 -4.2974 0.6631 -1.6122 C.3 1 noname 0.0964 6 C2 -1.1105 0.8409 -2.8035 C.3 1 noname 0.0983 7 C3 -4.7813 -0.5902 -2.1962 C.2 1 noname -0.0468 8 C4 -0.2785 0.3752 -3.9990 C.2 1 noname 0.0546 9 C5 -0.5855 2.1861 -2.1750 C.3 1 noname -0.0256 10 C6 -4.4385 -0.9322 -3.5481 C.2 1 noname -0.0519 11 C7 -5.5668 -1.4658 -1.3735 C.2 1 noname -0.0519 12 O3 0.4628 1.2440 -4.5111 O.2 1 noname -0.2881 13 N2 -0.2575 -0.8541 -4.6287 N.3 1 noname -0.0558 14 C8 0.7853 2.1754 -1.4918 C.3 1 noname -0.0451 15 C9 -4.8604 -2.1925 -4.0779 C.2 1 noname -0.0592 16 C10 -5.9922 -2.7245 -1.8983 C.2 1 noname -0.0592 17 C11 0.7005 -1.3776 -5.5283 C.3 1 noname 0.0907 18 C12 -1.3041 -1.7973 -4.6722 C.3 1 noname 0.0067 19 C13 1.0985 3.5734 -0.9549 C.3 1 noname -0.0627 20 C14 0.7701 1.1758 -0.3336 C.3 1 noname -0.0627 21 C15 -5.6259 -3.0666 -3.2392 C.2 1 noname -0.0613 22 C16 1.9971 -0.7651 -5.7177 C.2 1 noname 0.0462 23 C17 -0.1025 -1.6079 -6.7923 C.3 1 noname -0.0274 24 C18 -1.4575 -1.9845 -6.1966 C.3 1 noname -0.0379 25 O4 2.1847 0.3445 -6.2124 O.2 1 noname -0.2907 26 N3 3.0740 -1.4588 -5.3244 N.3 1 noname -0.0746 27 C19 4.3630 -0.9105 -5.4850 C.3 1 noname 0.0028 28 C20 5.4065 -1.8983 -4.9594 C.3 1 noname -0.0384 29 C21 6.8053 -1.3034 -5.1336 C.3 1 noname -0.0322 30 C22 7.8488 -2.2912 -4.6081 C.3 1 noname 0.0419 31 N4 9.1058 -1.7565 -4.7646 N.2 1 noname -0.2644 32 C23 10.1305 -2.4166 -4.3905 C.2 1 noname -0.1445 33 N5 9.9857 -3.6042 -3.8569 N.3 1 noname -0.1342 34 N6 11.3282 -1.9072 -4.5396 N.3 1 noname -0.1342 35 H1 -0.8506 -0.9707 -1.6796 H 1 noname 0.1448 36 H2 -5.1178 0.9352 -0.9480 H 1 noname 0.0528 37 H3 -4.0926 1.2624 -2.4993 H 1 noname 0.0528 38 H4 -2.0790 0.9292 -3.2959 H 1 noname 0.0575 39 H5 -0.4633 2.8713 -3.0138 H 1 noname 0.0290 40 H6 -1.2844 2.4251 -1.3733 H 1 noname 0.0290 41 H7 -3.8638 -0.2422 -4.1659 H 1 noname 0.0625 42 H8 -5.8382 -1.1772 -0.3581 H 1 noname 0.0625 43 H9 1.5493 1.8840 -2.2126 H 1 noname 0.0298 44 H10 -4.6044 -2.4804 -5.0975 H 1 noname 0.0622 45 H11 -6.5830 -3.4086 -1.2892 H 1 noname 0.0622 46 H12 1.1374 -2.2295 -5.0072 H 1 noname 0.0568 47 H13 -0.9309 -2.7171 -4.2219 H 1 noname 0.0436 48 H14 -2.1933 -1.3140 -4.2673 H 1 noname 0.0436 49 H15 1.0940 3.5535 0.1349 H 1 noname 0.0233 50 H16 2.0807 3.8868 -1.3085 H 1 noname 0.0233 51 H17 0.3438 4.2759 -1.3085 H 1 noname 0.0233 52 H18 0.7753 0.1604 -0.7299 H 1 noname 0.0233 53 H19 1.6520 1.3274 0.2888 H 1 noname 0.0233 54 H20 -0.1278 1.3274 0.2655 H 1 noname 0.0233 55 H21 -5.9424 -4.0307 -3.6373 H 1 noname 0.0622 56 H22 -0.2023 -0.6579 -7.3173 H 1 noname 0.0288 57 H23 0.3065 -2.4760 -7.3093 H 1 noname 0.0288 58 H24 -1.6148 -3.0461 -6.3874 H 1 noname 0.0280 59 H25 -2.1846 -1.2536 -6.5503 H 1 noname 0.0280 60 H26 2.9183 -2.3702 -4.9181 H 1 noname 0.1310 61 H27 4.5019 -0.8102 -6.5614 H 1 noname 0.0432 62 H28 4.3816 -0.0259 -4.8483 H 1 noname 0.0432 63 H29 5.2368 -1.9945 -3.8870 H 1 noname 0.0280 64 H30 5.3571 -2.7788 -5.6001 H 1 noname 0.0280 65 H31 6.9750 -1.2072 -6.2060 H 1 noname 0.0286 66 H32 6.8548 -0.4229 -4.4929 H 1 noname 0.0286 67 H33 7.7194 -2.3924 -3.5305 H 1 noname 0.0515 68 H34 7.8397 -3.1767 -5.2436 H 1 noname 0.0515 69 H35 9.0616 -3.9561 -3.6513 H 1 noname 0.1267 70 H36 10.7981 -4.1679 -3.6513 H 1 noname 0.1267 71 H37 12.1322 -2.5157 -4.5971 H 1 noname 0.1267 72 H38 11.4475 -0.9059 -4.5971 H 1 noname 0.1267 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 1 14 10 15 1 15 11 16 2 16 13 17 1 17 13 18 1 18 14 19 1 19 14 20 1 20 15 21 2 21 16 21 1 22 17 22 1 23 17 23 1 24 18 24 1 25 22 25 2 26 22 26 1 27 23 24 1 28 26 27 1 29 27 28 1 30 28 29 1 31 29 30 1 32 30 31 1 33 31 32 2 34 32 33 1 35 32 34 1 36 4 35 1 37 5 36 1 38 5 37 1 39 6 38 1 40 9 39 1 41 9 40 1 42 10 41 1 43 11 42 1 44 14 43 1 45 15 44 1 46 16 45 1 47 17 46 1 48 18 47 1 49 18 48 1 50 19 49 1 51 19 50 1 52 19 51 1 53 20 52 1 54 20 53 1 55 20 54 1 56 21 55 1 57 23 56 1 58 23 57 1 59 24 58 1 60 24 59 1 61 26 60 1 62 27 61 1 63 27 62 1 64 28 63 1 65 28 64 1 66 29 65 1 67 29 66 1 68 30 67 1 69 30 68 1 70 33 69 1 71 33 70 1 72 34 71 1 73 34 72 1 @SUBSTRUCTURE 1 noname 1