REMARK Name = BDB006168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.642 0.690 0.554 0.00 0.00 -0.235 N ATOM 2 C LIG 1 -0.290 -0.371 0.559 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -1.509 0.254 0.387 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.968 0.004 0.298 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -3.517 1.382 0.348 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -2.499 2.373 0.410 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.595 3.587 0.355 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.267 1.614 0.469 0.00 0.00 +0.154 A ATOM 9 N LIG 1 0.011 1.908 0.641 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.906 1.639 0.565 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -5.360 2.756 1.292 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.489 3.552 1.929 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.725 2.998 1.474 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -7.263 4.361 2.381 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -7.672 2.124 0.949 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -7.247 0.996 0.255 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -5.880 0.753 0.074 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.183 -0.819 -0.965 0.00 0.00 -0.019 A ATOM 19 C LIG 1 -3.115 -0.345 -2.299 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.814 1.084 -2.667 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.340 -1.245 -3.362 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -3.624 -2.587 -3.126 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.890 -3.655 -4.447 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.693 -3.066 -1.827 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.475 -2.192 -0.762 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 29 ATOM 26 C LIG 1 4.872 0.781 0.274 0.00 0.00 -0.025 A ATOM 27 C LIG 1 4.144 -0.236 -0.358 0.00 0.00 +0.007 A ATOM 28 C LIG 1 2.748 -0.275 -0.273 0.00 0.00 +0.028 A ATOM 29 C LIG 1 2.061 0.692 0.457 0.00 0.00 +0.066 A ATOM 30 C LIG 1 2.781 1.738 1.054 0.00 0.00 +0.028 A ATOM 31 C LIG 1 4.176 1.772 0.977 0.00 0.00 +0.007 A BRANCH 26 32 ATOM 32 C LIG 1 6.376 0.817 0.191 0.00 0.00 +0.220 C BRANCH 32 33 ATOM 33 S LIG 1 7.065 -0.323 1.405 0.00 0.00 +0.033 S ATOM 34 O LIG 1 6.806 -1.685 0.993 0.00 0.00 -0.158 OA ATOM 35 O LIG 1 6.750 0.150 2.736 0.00 0.00 -0.158 OA BRANCH 33 37 ATOM 36 C LIG 1 9.381 -0.377 -0.019 0.00 0.00 +0.127 C ATOM 37 N LIG 1 8.715 -0.061 1.236 0.00 0.00 -0.197 NA ATOM 38 H LIG 1 9.085 0.696 1.812 0.00 0.00 +0.147 HD ENDBRANCH 33 37 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 1 29 BRANCH 2 39 ATOM 39 C LIG 1 -0.069 -1.833 0.868 0.00 0.00 +0.032 C ATOM 40 C LIG 1 0.931 -2.103 1.989 0.00 0.00 +0.014 C ATOM 41 C LIG 1 0.171 -2.707 -0.360 0.00 0.00 +0.014 C ENDBRANCH 2 39 TORSDOF 7