REMARK Name = BDB020148 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.390 1.488 0.666 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.125 2.597 1.096 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.281 2.996 0.410 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.673 2.266 -0.727 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -1.942 1.152 -1.176 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.783 0.783 -0.477 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.053 4.166 0.861 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -4.350 4.070 1.408 0.00 0.00 +0.051 A ATOM 9 CL LIG 1 -5.142 2.545 1.624 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -5.044 5.213 1.816 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -4.447 6.458 1.684 0.00 0.00 +0.125 A ATOM 12 F LIG 1 -5.112 7.553 2.075 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -3.170 6.588 1.155 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -2.476 5.447 0.747 0.00 0.00 +0.013 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.040 -0.243 1.574 0.00 0.00 -0.303 N ATOM 16 H LIG 1 0.453 -0.889 1.063 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 0.830 1.107 1.421 0.00 0.00 +0.245 C ATOM 18 O LIG 1 1.571 1.975 1.866 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 2.365 -0.769 1.853 0.00 0.00 +0.125 C BRANCH 19 26 ATOM 20 C LIG 1 6.417 -1.303 -1.134 0.00 0.00 +0.047 C ATOM 21 C LIG 1 4.953 -1.472 -0.870 0.00 0.00 -0.012 A ATOM 22 C LIG 1 4.111 -1.984 -1.854 0.00 0.00 +0.144 A ATOM 23 F LIG 1 4.602 -2.358 -3.043 0.00 0.00 -0.204 F ATOM 24 C LIG 1 2.758 -2.101 -1.592 0.00 0.00 +0.149 A ATOM 25 N LIG 1 2.188 -1.740 -0.418 0.00 0.00 -0.255 NA ATOM 26 C LIG 1 3.009 -1.216 0.540 0.00 0.00 +0.062 A ATOM 27 C LIG 1 4.385 -1.070 0.345 0.00 0.00 +0.031 A ENDBRANCH 19 26 BRANCH 19 28 ATOM 28 C LIG 1 2.217 -1.864 2.884 0.00 0.00 +0.015 C ATOM 29 C LIG 1 3.027 -3.141 2.912 0.00 0.00 +0.006 C ATOM 30 C LIG 1 1.561 -3.192 2.579 0.00 0.00 +0.006 C ENDBRANCH 19 28 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 31 ATOM 31 C LIG 1 -2.379 0.405 -2.421 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 N LIG 1 -2.365 -1.031 -2.230 0.00 0.00 -0.313 N ATOM 33 C LIG 1 -1.374 -1.911 -2.686 0.00 0.00 +0.204 A ATOM 34 N LIG 1 -0.320 -1.679 -3.384 0.00 0.00 -0.268 NA ATOM 35 H LIG 1 -0.266 -0.687 -3.610 0.00 0.00 +0.190 HD ATOM 36 N LIG 1 -1.768 -3.157 -2.187 0.00 0.00 -0.320 N ATOM 37 C LIG 1 -0.941 -4.335 -2.269 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -2.914 -3.020 -1.421 0.00 0.00 +0.106 A ATOM 39 C LIG 1 -3.285 -1.734 -1.454 0.00 0.00 +0.107 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 7