@MOLECULE 91617507 48 50 1 SMALL USER_CHARGES @ATOM 1 S1 -7.5378 10.1828 6.1648 S 1 noname -0.0513 2 O1 -7.7045 9.5256 7.7129 O.3 1 noname -0.1489 3 O2 -6.2455 3.6903 1.4850 O.2 1 noname -0.2677 4 O3 -8.8696 10.9574 5.7717 O.2 1 noname -0.1692 5 O4 -6.3115 11.1946 6.1478 O.2 1 noname -0.1692 6 O5 -5.5295 3.1608 -3.1023 O.2 1 noname -0.2823 7 N1 -5.5939 1.1309 -1.3385 N.3 1 noname 0.0170 8 N2 -5.8029 2.0656 -0.5066 N.2 1 noname -0.2365 9 N3 -6.5732 5.8848 2.3152 N.3 1 noname 0.0194 10 N4 -6.4523 6.3726 1.1652 N.2 1 noname -0.2593 11 C1 -6.7406 -0.9189 -0.8940 C.2 1 noname -0.0540 12 C2 -6.6941 -2.2427 -0.3553 C.2 1 noname -0.0636 13 C3 -5.5309 -0.1462 -0.9418 C.2 1 noname -0.0322 14 C4 -5.4359 -2.7556 0.1007 C.2 1 noname -0.0865 15 C5 -4.2635 -0.6850 -0.5343 C.2 1 noname -0.0613 16 C6 -7.9969 -0.3620 -1.3871 C.3 1 noname 0.0031 17 C7 -4.2165 -2.0088 0.0044 C.2 1 noname -0.0714 18 C8 -7.9040 -3.0555 -0.2714 C.3 1 noname -0.0017 19 C9 -7.2526 8.9117 5.0264 C.2 1 noname 0.0051 20 C10 -6.7941 6.8693 3.1970 C.2 1 noname 0.0145 21 C11 -5.8829 3.3489 -0.7904 C.2 1 noname 0.1351 22 C12 -7.1908 7.5922 5.4589 C.2 1 noname 0.0252 23 C13 -7.0851 9.2101 3.6791 C.2 1 noname 0.0252 24 C14 -6.9616 6.5710 4.5442 C.2 1 noname -0.0218 25 C15 -6.8559 8.1888 2.7644 C.2 1 noname -0.0218 26 C16 -6.2353 5.6082 0.1681 C.2 1 noname 0.0829 27 C17 -6.1274 4.1912 0.3459 C.2 1 noname 0.1506 28 C18 -5.7422 3.9065 -2.1220 C.2 1 noname 0.1239 29 C19 -6.0955 6.1505 -1.1479 C.2 1 noname 0.0422 30 C20 -5.8504 5.3225 -2.2973 C.2 1 noname 0.0599 31 H1 -5.4072 -3.6894 0.5100 H 1 noname 0.0625 32 H2 -3.4111 -0.1326 -0.6277 H 1 noname 0.0639 33 H3 -8.2427 0.5369 -0.8218 H 1 noname 0.0280 34 H4 -8.7927 -1.0968 -1.2652 H 1 noname 0.0280 35 H5 -7.8933 -0.1104 -2.4426 H 1 noname 0.0280 36 H6 -3.3328 -2.4134 0.3140 H 1 noname 0.0623 37 H7 -8.0952 -3.3162 0.7695 H 1 noname 0.0280 38 H8 -8.7490 -2.4909 -0.6657 H 1 noname 0.0280 39 H9 -7.7712 -3.9661 -0.8556 H 1 noname 0.0280 40 H10 -4.8125 1.3424 -1.8728 H 1 noname 0.1559 41 H11 -7.3136 7.3733 6.4476 H 1 noname 0.0640 42 H12 -7.1305 10.1784 3.3617 H 1 noname 0.0640 43 H13 -6.9162 5.6027 4.8616 H 1 noname 0.0640 44 H14 -6.7331 8.4078 1.7758 H 1 noname 0.0640 45 H15 -7.3203 5.2663 2.3272 H 1 noname 0.1559 46 H16 -6.1722 7.1596 -1.2754 H 1 noname 0.0648 47 H17 -5.7551 5.7381 -3.2239 H 1 noname 0.0665 48 H18 -7.7730 10.2497 8.3696 H 1 noname 0.2388 @BOND 1 1 2 1 2 1 4 2 3 1 5 2 4 1 19 1 5 2 48 1 6 3 27 2 7 6 28 2 8 7 8 1 9 7 13 1 10 7 40 1 11 8 21 2 12 9 10 1 13 9 20 1 14 9 45 1 15 10 26 2 16 11 12 2 17 11 13 1 18 11 16 1 19 12 14 1 20 12 18 1 21 13 15 2 22 14 17 2 23 14 31 1 24 15 17 1 25 15 32 1 26 16 33 1 27 16 34 1 28 16 35 1 29 17 36 1 30 18 37 1 31 18 38 1 32 18 39 1 33 19 22 2 34 19 23 1 35 20 24 2 36 20 25 1 37 21 27 1 38 21 28 1 39 22 24 1 40 22 41 1 41 23 25 2 42 23 42 1 43 24 43 1 44 25 44 1 45 26 27 1 46 26 29 1 47 28 30 1 48 29 30 2 49 29 46 1 50 30 47 1 @SUBSTRUCTURE 1 noname 1