REMARK Name = BDB031417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.101 1.123 0.112 0.00 0.00 +0.121 C ATOM 2 N LIG 1 0.991 -0.058 0.307 0.00 0.00 -0.275 N ATOM 3 C LIG 1 0.261 -1.235 0.410 0.00 0.00 +0.248 C ATOM 4 O LIG 1 0.628 -2.341 0.758 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -1.132 -0.926 0.102 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.206 -1.801 0.021 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -3.486 -1.277 -0.232 0.00 0.00 -0.013 A ATOM 8 C LIG 1 -3.611 0.124 -0.387 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -2.503 0.971 -0.290 0.00 0.00 +0.130 A ATOM 10 F LIG 1 -2.669 2.290 -0.444 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -1.252 0.446 -0.047 0.00 0.00 +0.031 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 0.153 2.050 1.351 0.00 0.00 -0.017 A ATOM 13 C LIG 1 -0.461 1.671 2.565 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -0.384 2.480 3.704 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.322 3.677 3.657 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 0.421 4.670 5.058 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 0.959 4.066 2.484 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.881 3.256 1.346 0.00 0.00 +0.007 A ENDBRANCH 1 12 BRANCH 1 21 ATOM 19 C LIG 1 2.253 3.062 -2.650 0.00 0.00 +0.010 C ATOM 20 C LIG 1 1.727 1.860 -1.942 0.00 0.00 +0.023 C ATOM 21 C LIG 1 0.380 1.875 -1.233 0.00 0.00 +0.099 C ATOM 22 C LIG 1 0.574 1.092 -2.522 0.00 0.00 +0.044 C BRANCH 21 23 ATOM 23 O LIG 1 -0.351 3.120 -1.416 0.00 0.00 -0.385 OA ATOM 24 H LIG 1 -1.313 3.002 -1.302 0.00 0.00 +0.210 HD ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 7 25 ATOM 25 C LIG 1 -4.700 -2.198 -0.342 0.00 0.00 +0.085 C ATOM 26 C LIG 1 -4.575 -3.114 -1.565 0.00 0.00 +0.046 C ATOM 27 C LIG 1 -4.894 -3.023 0.937 0.00 0.00 +0.046 C BRANCH 25 28 ATOM 28 O LIG 1 -5.883 -1.411 -0.517 0.00 0.00 -0.385 OA ATOM 29 H LIG 1 -6.638 -2.019 -0.589 0.00 0.00 +0.211 HD ENDBRANCH 25 28 ENDBRANCH 7 25 BRANCH 2 30 ATOM 30 C LIG 1 2.304 0.051 0.945 0.00 0.00 +0.164 C BRANCH 30 31 ATOM 31 C LIG 1 3.369 -0.879 0.387 0.00 0.00 +0.059 A ATOM 32 N LIG 1 4.093 -0.439 -0.676 0.00 0.00 -0.257 NA ATOM 33 C LIG 1 5.042 -1.265 -1.179 0.00 0.00 +0.130 A ATOM 34 C LIG 1 5.323 -2.521 -0.667 0.00 0.00 +0.070 A ATOM 35 C LIG 1 4.585 -2.957 0.430 0.00 0.00 +0.022 A ATOM 36 C LIG 1 3.601 -2.126 0.967 0.00 0.00 +0.026 A BRANCH 34 37 ATOM 37 C LIG 1 6.339 -3.334 -1.254 0.00 0.00 +0.101 C ATOM 38 N LIG 1 7.169 -3.988 -1.734 0.00 0.00 -0.191 NA ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 8