@MOLECULE 222547 43 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.9939 0.8807 -1.8732 Cl 1 noname -0.0310 2 C1 2.0161 1.1552 -0.5262 C.2 1 noname 0.0722 3 N1 1.7851 0.1488 0.3796 N.2 1 noname -0.2263 4 C2 1.4273 2.4220 -0.3190 C.2 1 noname 0.0397 5 C3 1.0206 0.2710 1.5212 C.2 1 noname 0.0708 6 S1 1.6515 3.7393 -1.4178 S.3 1 noname -0.0899 7 C4 0.6364 2.5372 0.8581 C.2 1 noname 0.0658 8 N2 0.4835 1.4973 1.7249 N.2 1 noname -0.2309 9 C5 0.7305 -0.7479 2.4778 C.2 1 noname -0.0186 10 C6 0.3597 3.7021 -2.6707 C.3 1 noname -0.0134 11 N3 -0.1230 3.6088 1.1615 N.3 1 noname -0.0856 12 C7 -0.1489 -0.5182 3.6118 C.2 1 noname -0.0124 13 C8 1.3381 -2.0327 2.2969 C.2 1 noname -0.0124 14 C9 0.3869 4.7096 1.9446 C.3 1 noname 0.0282 15 C10 -1.5343 3.4660 0.9273 C.3 1 noname 0.0282 16 C11 -0.4012 -1.5576 4.5500 C.2 1 noname -0.0224 17 C12 1.0930 -3.0808 3.2300 C.2 1 noname -0.0224 18 C13 -0.6289 5.2508 3.0339 C.3 1 noname 0.0599 19 C14 -2.3156 3.4875 2.2829 C.3 1 noname 0.0599 20 C15 0.2311 -2.8247 4.3415 C.2 1 noname -0.0038 21 O1 -1.8069 4.4114 3.2980 O.3 1 noname -0.3786 22 N4 0.0065 -3.8092 5.2223 N.3 1 noname -0.1352 23 C16 -0.2485 -3.5155 6.5047 C.2 1 noname 0.0342 24 O2 -0.4580 -4.4339 7.3264 O.2 1 noname -0.2761 25 N5 -0.2789 -2.2375 6.9061 N.3 1 noname -0.0687 26 H1 -0.6161 3.6740 -2.1858 H 1 noname 0.0347 27 H2 0.4308 4.5945 -3.2925 H 1 noname 0.0347 28 H3 0.4821 2.8153 -3.2925 H 1 noname 0.0347 29 H4 -0.6272 0.4498 3.7612 H 1 noname 0.0630 30 H5 1.9915 -2.2141 1.4435 H 1 noname 0.0630 31 H6 1.2398 4.2840 2.4733 H 1 noname 0.0459 32 H7 0.5396 5.5041 1.2141 H 1 noname 0.0459 33 H8 -1.8185 4.3520 0.3595 H 1 noname 0.0459 34 H9 -1.6498 2.4759 0.4865 H 1 noname 0.0459 35 H10 -1.0589 -1.3883 5.4026 H 1 noname 0.0639 36 H11 1.5554 -4.0587 3.0961 H 1 noname 0.0639 37 H12 -0.0967 5.2580 3.9851 H 1 noname 0.0580 38 H13 -1.0517 6.1746 2.6390 H 1 noname 0.0580 39 H14 -3.3155 3.8611 2.0626 H 1 noname 0.0580 40 H15 -2.1885 2.5033 2.7337 H 1 noname 0.0580 41 H16 0.0295 -4.7725 4.9198 H 1 noname 0.1384 42 H17 0.5841 -1.7350 7.0574 H 1 noname 0.1285 43 H18 -1.1648 -1.7766 7.0574 H 1 noname 0.1285 @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 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 9 12 2 13 9 13 1 14 11 14 1 15 11 15 1 16 12 16 1 17 13 17 2 18 14 18 1 19 15 19 1 20 16 20 2 21 17 20 1 22 18 21 1 23 19 21 1 24 20 22 1 25 22 23 1 26 23 24 2 27 23 25 1 28 10 26 1 29 10 27 1 30 10 28 1 31 12 29 1 32 13 30 1 33 14 31 1 34 14 32 1 35 15 33 1 36 15 34 1 37 16 35 1 38 17 36 1 39 18 37 1 40 18 38 1 41 19 39 1 42 19 40 1 43 22 41 1 44 25 42 1 45 25 43 1 @SUBSTRUCTURE 1 noname 1