@MOLECULE 50343212 57 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 -6.9276 0.8750 -4.3863 Cl 1 noname -0.0365 2 C1 -7.7234 1.5296 -3.0506 C.2 1 noname 0.0514 3 N1 -8.2997 2.7686 -3.1662 N.2 1 noname -0.2212 4 C2 -7.7725 0.7793 -1.8490 C.2 1 noname 0.0422 5 C3 -8.9645 3.3856 -2.1310 C.2 1 noname 0.0004 6 N2 -7.2041 -0.4275 -1.7214 N.3 1 noname 0.0935 7 C4 -8.4802 1.4202 -0.7851 C.2 1 noname -0.0067 8 C5 -9.0925 2.7186 -0.8637 C.2 1 noname -0.0061 9 S1 -5.6220 -0.2475 -1.1858 S 1 noname -0.0973 10 C6 -9.7774 3.3136 0.2547 C.2 1 noname -0.0241 11 O1 -5.6198 0.0136 0.3826 O.2 1 noname -0.1952 12 O2 -4.9478 0.9857 -1.9293 O.2 1 noname -0.1952 13 C7 -4.7286 -1.6880 -1.5319 C.2 1 noname 0.0114 14 C8 -10.9002 4.1898 0.0079 C.2 1 noname 0.0037 15 C9 -9.3619 3.0498 1.6125 C.2 1 noname -0.0269 16 C10 -5.0245 -2.8678 -0.8591 C.2 1 noname 0.0126 17 C11 -3.7150 -1.6656 -2.4827 C.2 1 noname 0.0126 18 C12 -11.5139 4.7408 1.1327 C.2 1 noname 0.0470 19 C13 -10.0094 3.5881 2.7529 C.2 1 noname -0.0038 20 C14 -4.3068 -4.0252 -1.1371 C.2 1 noname -0.0373 21 C15 -2.9972 -2.8230 -2.7607 C.2 1 noname -0.0373 22 S2 -12.8698 5.8405 1.3447 S.3 1 noname -0.1498 23 C16 -11.1032 4.4384 2.4612 C.2 1 noname 0.0369 24 C17 -3.2931 -4.0028 -2.0880 C.2 1 noname -0.0227 25 C18 -12.8935 5.8402 3.1144 C.2 1 noname 0.1124 26 N3 -11.8492 5.0217 3.4445 N.2 1 noname -0.1908 27 C19 -2.5392 -5.2185 -2.3800 C.3 1 noname 0.0200 28 N4 -13.7333 6.4870 3.9341 N.3 1 noname -0.0936 29 C20 -3.2299 -5.9885 -3.5073 C.3 1 noname -0.0561 30 C21 -2.4783 -6.0943 -1.1269 C.3 1 noname -0.0561 31 C22 -1.1193 -4.8467 -2.8119 C.3 1 noname -0.0561 32 C23 -13.5983 6.3675 5.2620 C.2 1 noname 0.1372 33 O3 -14.3818 6.9708 6.0266 O.2 1 noname -0.2752 34 C24 -12.5362 5.5326 5.8156 C.3 1 noname 0.0099 35 H1 -9.3793 4.3776 -2.3103 H 1 noname 0.0846 36 H2 -7.7841 -1.2208 -1.9547 H 1 noname 0.1507 37 H3 -8.5588 0.8779 0.1572 H 1 noname 0.0647 38 H4 -11.2705 4.4263 -0.9896 H 1 noname 0.0644 39 H5 -8.5033 2.4017 1.7881 H 1 noname 0.0629 40 H6 -5.8194 -2.8854 -0.1135 H 1 noname 0.0639 41 H7 -3.4829 -0.7404 -3.0102 H 1 noname 0.0639 42 H8 -9.6919 3.3661 3.7717 H 1 noname 0.0646 43 H9 -4.5388 -4.9504 -0.6096 H 1 noname 0.0626 44 H10 -2.2023 -2.8055 -3.5063 H 1 noname 0.0626 45 H11 -14.4681 7.0645 3.5512 H 1 noname 0.1394 46 H12 -3.1237 -7.0594 -3.3340 H 1 noname 0.0239 47 H13 -4.2879 -5.7274 -3.5306 H 1 noname 0.0239 48 H14 -2.7702 -5.7274 -4.4605 H 1 noname 0.0239 49 H15 -2.4924 -7.1449 -1.4169 H 1 noname 0.0239 50 H16 -1.5606 -5.8809 -0.5788 H 1 noname 0.0239 51 H17 -3.3385 -5.8809 -0.4924 H 1 noname 0.0239 52 H18 -0.5015 -4.6849 -1.9285 H 1 noname 0.0239 53 H19 -0.6969 -5.6561 -3.4073 H 1 noname 0.0239 54 H20 -1.1478 -3.9342 -3.4073 H 1 noname 0.0239 55 H21 -12.5783 5.5657 6.9043 H 1 noname 0.0324 56 H22 -12.6687 4.5048 5.4779 H 1 noname 0.0324 57 H23 -11.5687 5.9042 5.4779 H 1 noname 0.0324 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 17 21 2 22 18 22 1 23 18 23 2 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 25 26 2 32 27 29 1 33 27 30 1 34 27 31 1 35 28 32 1 36 32 33 2 37 32 34 1 38 5 35 1 39 6 36 1 40 7 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 17 41 1 45 19 42 1 46 20 43 1 47 21 44 1 48 28 45 1 49 29 46 1 50 29 47 1 51 29 48 1 52 30 49 1 53 30 50 1 54 30 51 1 55 31 52 1 56 31 53 1 57 31 54 1 58 34 55 1 59 34 56 1 60 34 57 1 @SUBSTRUCTURE 1 noname 1