REMARK Name = BDB020050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.539 -0.588 -0.148 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.606 -1.439 -0.461 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -2.897 -1.193 0.034 0.00 0.00 +0.002 A ATOM 4 C LIG 1 -3.093 -0.049 0.831 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -2.031 0.803 1.170 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.749 0.514 0.685 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -4.033 -2.072 -0.296 0.00 0.00 +0.074 A ATOM 8 C LIG 1 -4.060 -3.455 -0.040 0.00 0.00 -0.022 A ATOM 9 C LIG 1 -2.930 -4.189 0.624 0.00 0.00 +0.046 C ATOM 10 C LIG 1 -5.194 -4.177 -0.445 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -6.250 -3.514 -1.045 0.00 0.00 +0.142 A ATOM 12 F LIG 1 -7.342 -4.187 -1.429 0.00 0.00 -0.204 F ATOM 13 C LIG 1 -6.159 -2.151 -1.232 0.00 0.00 +0.149 A ATOM 14 N LIG 1 -5.082 -1.417 -0.868 0.00 0.00 -0.252 NA ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.612 0.188 -0.970 0.00 0.00 -0.304 N ATOM 16 H LIG 1 1.298 1.117 -0.737 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 0.803 -0.895 -0.712 0.00 0.00 +0.245 C ATOM 18 O LIG 1 1.117 -2.058 -0.937 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 3.001 0.031 -1.340 0.00 0.00 +0.107 C BRANCH 19 26 ATOM 20 C LIG 1 5.917 -2.367 2.020 0.00 0.00 +0.047 C ATOM 21 C LIG 1 5.256 -1.112 1.540 0.00 0.00 -0.015 A ATOM 22 C LIG 1 5.445 0.090 2.222 0.00 0.00 +0.126 A ATOM 23 F LIG 1 6.207 0.120 3.325 0.00 0.00 -0.205 F ATOM 24 C LIG 1 4.850 1.269 1.786 0.00 0.00 +0.039 A ATOM 25 C LIG 1 4.060 1.262 0.637 0.00 0.00 +0.008 A ATOM 26 C LIG 1 3.871 0.075 -0.092 0.00 0.00 -0.027 A ATOM 27 C LIG 1 4.472 -1.109 0.378 0.00 0.00 +0.011 A ENDBRANCH 19 26 BRANCH 19 28 ATOM 28 C LIG 1 3.456 1.065 -2.348 0.00 0.00 +0.014 C ATOM 29 C LIG 1 2.887 2.463 -2.474 0.00 0.00 +0.006 C ATOM 30 C LIG 1 2.584 1.434 -3.528 0.00 0.00 +0.006 C ENDBRANCH 19 28 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 31 ATOM 31 C LIG 1 -2.262 2.048 1.996 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 N LIG 1 -2.473 3.198 1.148 0.00 0.00 -0.295 N ATOM 33 C LIG 1 -1.467 3.959 0.606 0.00 0.00 +0.296 A ATOM 34 N LIG 1 -0.192 3.871 0.748 0.00 0.00 -0.250 NA ATOM 35 H LIG 1 0.202 4.634 0.184 0.00 0.00 +0.191 HD ATOM 36 O LIG 1 -1.989 4.949 -0.214 0.00 0.00 -0.431 OA ATOM 37 C LIG 1 -3.360 4.676 -0.132 0.00 0.00 +0.217 A ATOM 38 C LIG 1 -3.661 3.651 0.657 0.00 0.00 +0.129 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 7