REMARK Name = BDB038906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.840 0.073 2.009 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -2.506 0.081 1.754 0.00 0.00 -0.238 NA ATOM 3 C LIG 1 -2.046 0.078 0.476 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -2.989 0.121 -0.558 0.00 0.00 +0.074 A ATOM 5 N LIG 1 -2.830 0.203 -1.925 0.00 0.00 -0.352 N ATOM 6 H LIG 1 -1.937 0.261 -2.393 0.00 0.00 +0.166 HD ATOM 7 C LIG 1 -4.044 0.210 -2.568 0.00 0.00 +0.050 A ATOM 8 C LIG 1 -5.027 0.158 -1.581 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -6.375 0.164 -1.986 0.00 0.00 +0.133 A ATOM 10 F LIG 1 -7.360 0.119 -1.078 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -6.703 0.216 -3.341 0.00 0.00 +0.039 A ATOM 12 C LIG 1 -5.697 0.266 -4.304 0.00 0.00 +0.005 A ATOM 13 C LIG 1 -4.346 0.265 -3.935 0.00 0.00 +0.026 A ATOM 14 C LIG 1 -4.363 0.117 -0.315 0.00 0.00 +0.014 A ATOM 15 C LIG 1 -4.812 0.081 1.014 0.00 0.00 +0.045 A ENDROOT BRANCH 3 16 ATOM 16 C LIG 1 -0.594 0.064 0.281 0.00 0.00 +0.003 A ATOM 17 C LIG 1 0.235 0.879 1.070 0.00 0.00 +0.012 A ATOM 18 C LIG 1 1.624 0.883 0.901 0.00 0.00 +0.025 A ATOM 19 C LIG 1 2.220 0.046 -0.040 0.00 0.00 +0.051 A ATOM 20 C LIG 1 1.415 -0.757 -0.848 0.00 0.00 +0.025 A ATOM 21 C LIG 1 0.025 -0.765 -0.671 0.00 0.00 +0.012 A BRANCH 19 22 ATOM 22 N LIG 1 3.643 0.170 -0.238 0.00 0.00 -0.206 N ATOM 23 C LIG 1 4.019 1.156 -1.279 0.00 0.00 +0.157 C BRANCH 22 24 ATOM 24 S LIG 1 4.497 -1.319 -0.312 0.00 0.00 +0.074 S ATOM 25 O LIG 1 4.061 -2.181 0.766 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 4.476 -1.773 -1.689 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 6.158 -0.818 0.077 0.00 0.00 +0.109 A ATOM 28 C LIG 1 7.170 -0.924 -0.882 0.00 0.00 +0.029 A ATOM 29 C LIG 1 8.465 -0.525 -0.554 0.00 0.00 +0.002 A ATOM 30 C LIG 1 8.744 -0.030 0.722 0.00 0.00 +0.000 A ATOM 31 C LIG 1 7.731 0.064 1.678 0.00 0.00 +0.002 A ATOM 32 C LIG 1 6.433 -0.333 1.359 0.00 0.00 +0.029 A ENDBRANCH 24 27 ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 3 16 BRANCH 1 33 ATOM 33 C LIG 1 -4.209 0.072 3.465 0.00 0.00 +0.357 C ATOM 34 O LIG 1 -3.413 0.176 4.386 0.00 0.00 -0.243 OA BRANCH 33 36 ATOM 35 C LIG 1 -5.990 -0.081 4.974 0.00 0.00 +0.280 C ATOM 36 O LIG 1 -5.556 -0.061 3.613 0.00 0.00 -0.463 OA ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 6