@MOLECULE 50343203 49 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 -6.9702 0.6738 -4.3006 Cl 1 noname -0.0365 2 C1 -7.7564 1.3848 -2.9883 C.2 1 noname 0.0514 3 N1 -8.3634 2.6023 -3.1616 N.2 1 noname -0.2212 4 C2 -7.7660 0.7025 -1.7459 C.2 1 noname 0.0422 5 C3 -9.0233 3.2618 -2.1497 C.2 1 noname 0.0004 6 N2 -7.1675 -0.4822 -1.5621 N.3 1 noname 0.0934 7 C4 -8.4688 1.3865 -0.7057 C.2 1 noname -0.0067 8 C5 -9.1125 2.6645 -0.8448 C.2 1 noname -0.0061 9 S1 -5.5804 -0.2373 -1.0685 S 1 noname -0.0987 10 C6 -9.7904 3.3063 0.2518 C.2 1 noname -0.0241 11 O1 -5.5556 0.1117 0.4825 O.2 1 noname -0.1954 12 O2 -4.9488 0.9668 -1.8928 O.2 1 noname -0.1954 13 C7 -4.6603 -1.6748 -1.3509 C.2 1 noname 0.0068 14 C8 -10.9377 4.1420 -0.0216 C.2 1 noname 0.0037 15 C9 -9.3442 3.1286 1.6138 C.2 1 noname -0.0269 16 C10 -4.9163 -2.8211 -0.6076 C.2 1 noname 0.0243 17 C11 -3.6650 -1.6835 -2.3212 C.2 1 noname 0.0243 18 C12 -11.5433 4.7417 1.0825 C.2 1 noname 0.0470 19 C13 -9.9830 3.7158 2.7348 C.2 1 noname -0.0038 20 C14 -4.1770 -3.9761 -0.8345 C.2 1 noname -0.0054 21 C15 -2.9257 -2.8385 -2.5481 C.2 1 noname -0.0054 22 S2 -12.9202 5.8213 1.2591 S.3 1 noname -0.1498 23 C16 -11.1014 4.5239 2.4175 C.2 1 noname 0.0369 24 C17 -3.1817 -3.9848 -1.8048 C.2 1 noname 0.0296 25 C18 -12.9115 5.9202 3.0263 C.2 1 noname 0.1124 26 N3 -11.8426 5.1449 3.3810 N.2 1 noname -0.1908 27 O3 -2.4637 -5.1066 -2.0252 O.3 1 noname -0.2737 28 N4 -13.7510 6.5933 3.8249 N.3 1 noname -0.0936 29 C19 -3.1071 -5.8932 -3.0171 C.3 1 noname 0.0423 30 C20 -13.5890 6.5518 5.1544 C.2 1 noname 0.1372 31 O4 -14.3721 7.1798 5.8993 O.2 1 noname -0.2752 32 C21 -12.4978 5.7733 5.7329 C.3 1 noname 0.0099 33 H1 -9.4642 4.2326 -2.3760 H 1 noname 0.0846 34 H2 -7.7330 -1.3001 -1.7393 H 1 noname 0.1507 35 H3 -8.5175 0.8965 0.2667 H 1 noname 0.0647 36 H4 -11.3316 4.3137 -1.0233 H 1 noname 0.0644 37 H5 -8.4676 2.5107 1.8085 H 1 noname 0.0629 38 H6 -5.6968 -2.8143 0.1533 H 1 noname 0.0640 39 H7 -3.4643 -0.7846 -2.9041 H 1 noname 0.0640 40 H8 -9.6417 3.5587 3.7580 H 1 noname 0.0646 41 H9 -4.3778 -4.8750 -0.2516 H 1 noname 0.0650 42 H10 -2.1452 -2.8454 -3.3090 H 1 noname 0.0650 43 H11 -14.5059 7.1319 3.4247 H 1 noname 0.1394 44 H12 -3.7262 -6.6501 -2.5355 H 1 noname 0.0535 45 H13 -3.7333 -5.2531 -3.6386 H 1 noname 0.0535 46 H14 -2.3555 -6.3801 -3.6386 H 1 noname 0.0535 47 H15 -12.5577 5.8160 6.8204 H 1 noname 0.0324 48 H16 -12.5774 4.7368 5.4051 H 1 noname 0.0324 49 H17 -11.5436 6.1858 5.4051 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 28 30 1 34 30 31 2 35 30 32 1 36 5 33 1 37 6 34 1 38 7 35 1 39 14 36 1 40 15 37 1 41 16 38 1 42 17 39 1 43 19 40 1 44 20 41 1 45 21 42 1 46 28 43 1 47 29 44 1 48 29 45 1 49 29 46 1 50 32 47 1 51 32 48 1 52 32 49 1 @SUBSTRUCTURE 1 noname 1