@MOLECULE 50401263 45 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.7642 1.1875 -0.0231 Cl 1 noname -0.0786 2 C1 2.0778 1.1454 -0.0400 C.2 1 noname 0.0041 3 C2 1.3149 2.3261 -0.0860 C.2 1 noname 0.0413 4 C3 1.3740 -0.0719 -0.0087 C.2 1 noname 0.0270 5 N1 -0.0451 2.2483 -0.0982 N.2 1 noname -0.2376 6 C4 -0.0629 -0.1666 -0.0212 C.2 1 noname 0.0213 7 C5 -0.7934 1.0949 -0.0694 C.2 1 noname 0.0653 8 C6 -0.5220 -1.5263 0.0173 C.2 1 noname 0.0828 9 N2 -2.1042 1.5738 -0.0989 N.3 1 noname 0.0144 10 N3 -1.8476 -1.8360 0.0129 N.2 1 noname -0.2166 11 N4 0.3756 -2.5845 0.0609 N.2 1 noname -0.2380 12 C7 -3.4390 1.2912 -0.1042 C.2 1 noname -0.0071 13 C8 -2.2829 -3.1268 0.0495 C.2 1 noname 0.0965 14 C9 -0.0277 -3.8810 0.0980 C.2 1 noname 0.0687 15 C10 -4.3530 2.3986 -0.1495 C.2 1 noname -0.0198 16 C11 -4.0168 -0.0045 -0.0691 C.2 1 noname -0.0266 17 N5 -1.3639 -4.1225 0.0912 N.2 1 noname -0.2269 18 N6 -3.5934 -3.4063 0.0443 N.3 1 noname -0.0771 19 C12 0.9393 -4.9739 0.1433 C.3 1 noname 0.0696 20 N7 -5.7196 2.1451 -0.1562 N.2 1 noname -0.2637 21 C13 -5.4134 -0.2677 -0.0757 C.2 1 noname -0.0003 22 C14 -6.2575 0.8726 -0.1213 C.2 1 noname -0.0133 23 N8 -5.9028 -1.5147 -0.0412 N.3 1 noname 0.0886 24 C15 -7.7071 0.6995 -0.1314 C.3 1 noname 0.0321 25 S1 -6.1245 -1.9852 1.5563 S 1 noname -0.0416 26 O1 -6.8159 -3.4164 1.5962 O.2 1 noname -0.1908 27 O2 -4.7147 -2.0570 2.2881 O.2 1 noname -0.1908 28 C16 -7.1752 -0.7877 2.3942 C.3 1 noname 0.0605 29 H1 1.7820 3.3106 -0.1124 H 1 noname 0.0855 30 H2 1.9696 -0.9841 0.0269 H 1 noname 0.0647 31 H3 -2.0723 2.5828 -0.1308 H 1 noname 0.1358 32 H4 -4.0093 3.4325 -0.1789 H 1 noname 0.0856 33 H5 -3.3398 -0.8581 -0.0345 H 1 noname 0.0657 34 H6 -4.2698 -2.6562 0.0423 H 1 noname 0.1273 35 H7 -3.9049 -4.3670 0.0423 H 1 noname 0.1273 36 H8 1.1588 -5.2220 1.1818 H 1 noname 0.0312 37 H9 0.5240 -5.8476 -0.3590 H 1 noname 0.0312 38 H10 1.8571 -4.6681 -0.3590 H 1 noname 0.0312 39 H11 -6.0560 -1.9588 -0.9352 H 1 noname 0.1502 40 H12 -8.0750 0.6556 0.8937 H 1 noname 0.0296 41 H13 -8.1699 1.5406 -0.6478 H 1 noname 0.0296 42 H14 -7.9588 -0.2268 -0.6478 H 1 noname 0.0296 43 H15 -7.0718 -0.9056 3.4729 H 1 noname 0.0440 44 H16 -6.8761 0.2208 2.1086 H 1 noname 0.0440 45 H17 -8.2140 -0.9532 2.1086 H 1 noname 0.0440 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 8 1 8 6 7 1 9 7 9 1 10 8 10 2 11 8 11 1 12 9 12 1 13 10 13 1 14 11 14 2 15 12 15 2 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 1 20 14 17 1 21 15 20 1 22 16 21 2 23 20 22 2 24 21 23 1 25 21 22 1 26 22 24 1 27 23 25 1 28 25 26 2 29 25 27 2 30 25 28 1 31 3 29 1 32 4 30 1 33 9 31 1 34 15 32 1 35 16 33 1 36 18 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 19 38 1 41 23 39 1 42 24 40 1 43 24 41 1 44 24 42 1 45 28 43 1 46 28 44 1 47 28 45 1 @SUBSTRUCTURE 1 noname 1