REMARK Name = BDB054753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.128 0.659 1.258 0.00 0.00 +0.139 A ATOM 2 C LIG 1 0.257 0.176 -0.015 0.00 0.00 +0.121 A ATOM 3 C LIG 1 1.612 -0.051 -0.231 0.00 0.00 +0.152 A ATOM 4 O LIG 1 2.183 -0.538 -1.389 0.00 0.00 -0.458 OA ATOM 5 C LIG 1 3.563 -0.488 -1.221 0.00 0.00 +0.127 C ATOM 6 C LIG 1 3.936 -0.188 0.220 0.00 0.00 +0.117 C ATOM 7 C LIG 1 4.479 -1.425 0.938 0.00 0.00 +0.033 C ATOM 8 C LIG 1 4.957 0.944 0.128 0.00 0.00 +0.169 C ATOM 9 O LIG 1 4.890 1.982 0.793 0.00 0.00 -0.295 OA ATOM 10 C LIG 1 6.113 0.753 -0.837 0.00 0.00 +0.192 C ATOM 11 C LIG 1 5.813 -0.169 -1.997 0.00 0.00 +0.177 C ATOM 12 O LIG 1 6.681 -0.543 -2.782 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 4.405 -0.540 -2.255 0.00 0.00 +0.090 C ATOM 14 C LIG 1 2.580 0.183 0.752 0.00 0.00 +0.058 A ATOM 15 C LIG 1 2.198 0.624 1.999 0.00 0.00 +0.128 A ATOM 16 C LIG 1 0.849 0.871 2.257 0.00 0.00 +0.092 A ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -0.700 -0.079 -1.134 0.00 0.00 +0.251 C ATOM 18 N LIG 1 -1.990 -0.397 -0.780 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -2.261 -0.248 0.187 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -0.342 -0.000 -2.304 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 -3.036 -0.488 -1.770 0.00 0.00 +0.140 C BRANCH 21 22 ATOM 22 C LIG 1 -4.360 -0.846 -1.121 0.00 0.00 -0.020 A ATOM 23 C LIG 1 -5.140 0.167 -0.468 0.00 0.00 -0.010 A ATOM 24 C LIG 1 -6.369 -0.196 0.138 0.00 0.00 +0.018 A ATOM 25 C LIG 1 -7.159 0.774 0.781 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -6.756 2.105 0.844 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -5.554 2.483 0.265 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -6.785 -1.530 0.093 0.00 0.00 +0.131 A ATOM 29 F LIG 1 -7.947 -1.892 0.662 0.00 0.00 -0.205 F ATOM 30 C LIG 1 -6.021 -2.516 -0.517 0.00 0.00 +0.042 A ATOM 31 C LIG 1 -4.759 1.529 -0.379 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -4.800 -2.195 -1.117 0.00 0.00 -0.042 A ATOM 33 C LIG 1 -4.002 -3.302 -1.754 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 2 17 BRANCH 10 34 ATOM 34 C LIG 1 7.384 0.370 -0.125 0.00 0.00 +0.148 C ATOM 35 O LIG 1 7.386 -0.428 0.814 0.00 0.00 -0.296 OA ATOM 36 C LIG 1 8.667 0.983 -0.624 0.00 0.00 +0.087 C ENDBRANCH 10 34 BRANCH 1 38 ATOM 37 C LIG 1 -1.874 1.499 2.680 0.00 0.00 +0.277 C ATOM 38 O LIG 1 -1.468 0.894 1.458 0.00 0.00 -0.494 OA ENDBRANCH 1 38 BRANCH 15 39 ATOM 39 O LIG 1 3.144 0.775 2.962 0.00 0.00 -0.506 OA ATOM 40 H LIG 1 2.791 1.315 3.689 0.00 0.00 +0.292 HD ENDBRANCH 15 39 TORSDOF 6