REMARK Name = BDB006254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.064 -0.746 0.128 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.186 0.304 -0.220 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -1.004 -0.040 0.394 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.396 0.410 0.639 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.982 -0.773 1.318 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -2.035 -1.807 1.534 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.148 -2.833 2.184 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.826 -1.313 0.909 0.00 0.00 +0.154 A ATOM 9 N LIG 1 0.381 -1.806 0.675 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.311 -0.848 1.707 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -5.048 -2.175 1.613 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -4.604 -3.149 1.016 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.318 -2.201 2.147 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -6.792 -3.096 2.091 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -6.986 -1.088 2.591 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -6.392 0.110 2.556 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -7.212 1.529 3.078 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -5.024 0.226 2.102 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -3.026 0.723 -0.702 0.00 0.00 -0.022 A ATOM 20 C LIG 1 -3.325 -0.280 -1.645 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.912 0.043 -2.871 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -4.210 1.369 -3.169 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.932 1.767 -4.678 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.928 2.377 -2.250 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.341 2.056 -1.023 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 3.378 0.085 0.272 0.00 0.00 +0.245 A ATOM 27 C LIG 1 2.455 -0.890 -0.002 0.00 0.00 +0.145 A ATOM 28 C LIG 1 2.989 -2.114 -0.328 0.00 0.00 +0.147 A ATOM 29 N LIG 1 4.312 -2.332 -0.480 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 5.149 -1.307 -0.259 0.00 0.00 +0.220 A ATOM 31 N LIG 1 4.708 -0.099 0.130 0.00 0.00 -0.178 NA BRANCH 30 32 ATOM 32 N LIG 1 6.518 -1.496 -0.452 0.00 0.00 -0.306 N ATOM 33 C LIG 1 6.938 -2.889 -0.445 0.00 0.00 +0.132 C ATOM 34 C LIG 1 7.364 -0.555 0.263 0.00 0.00 +0.132 C ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 4.003 2.174 1.142 0.00 0.00 +0.279 C ATOM 36 O LIG 1 2.946 1.273 0.822 0.00 0.00 -0.478 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 0.408 1.454 -1.179 0.00 0.00 +0.032 C ATOM 38 C LIG 1 0.452 2.810 -0.477 0.00 0.00 +0.014 C ATOM 39 C LIG 1 1.531 1.293 -2.197 0.00 0.00 +0.014 C ENDBRANCH 2 37 TORSDOF 6