@MOLECULE 50384249 42 44 1 SMALL USER_CHARGES @ATOM 1 S1 2.2793 0.6118 2.4513 S 1 noname 0.0460 2 O1 2.1900 -0.9757 2.4617 O.2 1 noname -0.1914 3 O2 3.1002 1.1048 3.7206 O.2 1 noname -0.1914 4 C1 3.1108 1.1561 0.9505 C.3 1 noname 0.0993 5 C2 0.6195 1.3064 2.5033 C.3 1 noname 0.0463 6 C3 3.0705 2.6135 0.8731 C.2 1 noname 0.0313 7 N1 1.8717 3.2645 0.8387 N.2 1 noname -0.2258 8 C4 4.2803 3.3595 0.8333 C.2 1 noname 0.0032 9 C5 1.7793 4.6297 0.7894 C.2 1 noname 0.0961 10 C6 4.1619 4.7784 0.7507 C.2 1 noname 0.0507 11 N2 2.9279 5.3568 0.7503 N.2 1 noname -0.2093 12 N3 0.5868 5.2555 0.7495 N.3 1 noname -0.0752 13 N4 5.2112 5.6344 0.5803 N.3 1 noname -0.0918 14 C7 0.4213 6.6404 1.0083 C.2 1 noname 0.1497 15 C8 5.9513 6.1396 1.7274 C.3 1 noname 0.0281 16 C9 5.4335 6.1217 -0.7696 C.3 1 noname 0.0281 17 O3 1.2346 7.2775 1.7120 O.2 1 noname -0.2575 18 C10 -0.7474 7.2866 0.4114 C.2 1 noname 0.1343 19 C11 6.3409 7.6430 1.5580 C.3 1 noname 0.0599 20 C12 5.2952 7.6726 -0.7656 C.3 1 noname 0.0599 21 O4 -0.9006 8.6227 0.4896 O.3 1 noname -0.2664 22 C13 -1.8505 6.7564 -0.2450 C.2 1 noname 0.0860 23 O5 5.5775 8.3281 0.5158 O.3 1 noname -0.3786 24 N5 -2.0275 8.9600 -0.0673 N.2 1 noname -0.1210 25 C14 -2.6405 7.8630 -0.5336 C.2 1 noname 0.0787 26 H1 4.1777 0.9421 1.0128 H 1 noname 0.0530 27 H2 2.5432 0.8471 0.0727 H 1 noname 0.0530 28 H3 0.3119 1.4352 3.5411 H 1 noname 0.0426 29 H4 0.6144 2.2734 2.0002 H 1 noname 0.0426 30 H5 -0.0728 0.6314 2.0002 H 1 noname 0.0426 31 H6 5.2522 2.8671 0.8647 H 1 noname 0.0675 32 H7 -0.2041 4.6710 0.5196 H 1 noname 0.1406 33 H8 5.2538 6.0737 2.5624 H 1 noname 0.0459 34 H9 6.8751 5.5612 1.7421 H 1 noname 0.0459 35 H10 6.4680 5.8740 -1.0076 H 1 noname 0.0459 36 H11 4.6225 5.7103 -1.3706 H 1 noname 0.0459 37 H12 6.0657 8.1525 2.4815 H 1 noname 0.0580 38 H13 7.3725 7.6702 1.2071 H 1 noname 0.0580 39 H14 6.0621 8.0563 -1.4385 H 1 noname 0.0580 40 H15 4.2446 7.8930 -0.9546 H 1 noname 0.0580 41 H16 -2.0505 5.7110 -0.4799 H 1 noname 0.0670 42 H17 -3.6003 7.8694 -1.0502 H 1 noname 0.0864 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 9 12 1 12 10 13 1 13 10 11 1 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 14 18 1 19 15 19 1 20 16 20 1 21 18 21 1 22 18 22 2 23 19 23 1 24 20 23 1 25 21 24 1 26 22 25 1 27 24 25 2 28 4 26 1 29 4 27 1 30 5 28 1 31 5 29 1 32 5 30 1 33 8 31 1 34 12 32 1 35 15 33 1 36 15 34 1 37 16 35 1 38 16 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 22 41 1 44 25 42 1 @SUBSTRUCTURE 1 noname 1