@MOLECULE 172197 47 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.6927 0.4361 -0.4241 Cl 1 noname -0.0717 2 C1 2.1821 1.1277 -0.1558 C.2 1 noname 0.0310 3 C2 1.6053 2.4696 0.0569 C.2 1 noname 0.0215 4 C3 1.4112 -0.0303 -0.1735 C.2 1 noname 0.0006 5 C4 2.2929 3.7836 0.1015 C.2 1 noname 0.0225 6 C5 0.1765 2.5124 0.2481 C.2 1 noname -0.0051 7 C6 0.0081 0.0136 0.0147 C.2 1 noname -0.0153 8 O1 1.5345 4.7922 0.3038 O.2 1 noname -0.2935 9 N1 3.6703 4.0379 -0.0526 N.3 1 noname -0.0708 10 C7 -0.5639 1.3141 0.2224 C.2 1 noname -0.0294 11 C8 -0.7824 -1.2314 -0.0088 C.2 1 noname -0.0057 12 C9 4.2573 5.3280 0.0026 C.3 1 noname -0.0057 13 C10 4.7701 3.1795 -0.2843 C.3 1 noname -0.0057 14 C11 -2.2205 -1.2840 0.1748 C.2 1 noname 0.0124 15 C12 -0.1069 -2.4920 -0.2268 C.2 1 noname -0.0218 16 C13 -2.9384 -0.2156 0.3780 C.1 1 noname -0.0198 17 C14 -2.8770 -2.5449 0.1305 C.2 1 noname 0.0202 18 C15 -0.7898 -3.7071 -0.2622 C.2 1 noname -0.0097 19 C16 -3.5311 0.8040 0.5555 C.1 1 noname -0.0287 20 N2 -2.1316 -3.6621 -0.0820 N.2 1 noname -0.2604 21 C17 -4.3157 -2.8039 0.2908 C.3 1 noname 0.0381 22 C18 -4.1323 1.9210 0.7376 C.2 1 noname -0.0258 23 C19 -4.5896 2.6423 -0.3960 C.2 1 noname 0.0129 24 C20 -4.2849 2.4136 2.0646 C.2 1 noname -0.0244 25 N3 -5.2177 3.8292 -0.1372 N.2 1 noname -0.2633 26 C21 -4.9369 3.6471 2.2997 C.2 1 noname -0.0315 27 C22 -5.4078 4.3133 1.1380 C.2 1 noname 0.0172 28 N4 -6.0904 5.4516 1.2887 N.3 1 noname -0.1209 29 H1 1.9129 -0.9841 -0.3368 H 1 noname 0.0644 30 H2 -0.3461 3.4547 0.4127 H 1 noname 0.0631 31 H3 -1.6404 1.3979 0.3716 H 1 noname 0.0629 32 H4 4.3910 5.6220 1.0437 H 1 noname 0.0399 33 H5 5.2260 5.3081 -0.4966 H 1 noname 0.0399 34 H6 3.6058 6.0452 -0.4966 H 1 noname 0.0399 35 H7 5.1854 2.8554 0.6700 H 1 noname 0.0399 36 H8 4.4388 2.3092 -0.8507 H 1 noname 0.0399 37 H9 5.5339 3.7124 -0.8507 H 1 noname 0.0399 38 H10 0.9728 -2.5282 -0.3720 H 1 noname 0.0645 39 H11 -0.2905 -4.6621 -0.4257 H 1 noname 0.0839 40 H12 -4.5609 -2.8481 1.3520 H 1 noname 0.0296 41 H13 -4.8840 -2.0019 -0.1803 H 1 noname 0.0296 42 H14 -4.5686 -3.7537 -0.1803 H 1 noname 0.0296 43 H15 -4.4637 2.2989 -1.4228 H 1 noname 0.0853 44 H16 -3.8991 1.8412 2.9081 H 1 noname 0.0637 45 H17 -5.0669 4.0543 3.3024 H 1 noname 0.0656 46 H18 -5.5983 6.3318 1.3457 H 1 noname 0.1257 47 H19 -7.0986 5.4320 1.3457 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 14 16 1 17 14 17 1 18 15 18 2 19 16 19 3 20 17 20 2 21 17 21 1 22 18 20 1 23 19 22 1 24 22 23 2 25 22 24 1 26 23 25 1 27 24 26 2 28 25 27 2 29 26 27 1 30 27 28 1 31 4 29 1 32 6 30 1 33 10 31 1 34 12 32 1 35 12 33 1 36 12 34 1 37 13 35 1 38 13 36 1 39 13 37 1 40 15 38 1 41 18 39 1 42 21 40 1 43 21 41 1 44 21 42 1 45 23 43 1 46 24 44 1 47 26 45 1 48 28 46 1 49 28 47 1 @SUBSTRUCTURE 1 noname 1