REMARK Name = BDB023307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.895 0.433 2.243 0.00 0.00 +0.078 S ATOM 2 O LIG 1 -2.277 -0.802 2.903 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -1.814 1.665 2.988 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -2.771 1.530 -0.150 0.00 0.00 +0.147 A ATOM 5 C LIG 1 -3.043 0.673 0.912 0.00 0.00 +0.151 A ATOM 6 C LIG 1 -4.262 -0.026 0.953 0.00 0.00 +0.041 A ATOM 7 C LIG 1 -5.213 0.109 -0.073 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -4.905 0.960 -1.146 0.00 0.00 +0.012 A ATOM 9 C LIG 1 -3.695 1.658 -1.189 0.00 0.00 +0.048 A BRANCH 7 10 ATOM 10 C LIG 1 -6.489 -0.623 -0.027 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -6.521 -2.012 0.171 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -7.736 -2.692 0.210 0.00 0.00 +0.124 A ATOM 13 F LIG 1 -7.741 -4.018 0.396 0.00 0.00 -0.205 F ATOM 14 C LIG 1 -8.941 -2.019 0.057 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -8.933 -0.641 -0.139 0.00 0.00 +0.003 A ATOM 16 C LIG 1 -7.717 0.049 -0.181 0.00 0.00 +0.009 A ENDBRANCH 7 10 BRANCH 4 18 ATOM 17 C LIG 1 -1.734 3.572 0.088 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -1.582 2.192 -0.259 0.00 0.00 -0.493 OA ENDBRANCH 4 18 ENDBRANCH 1 5 BRANCH 1 19 ATOM 19 N LIG 1 -0.467 0.039 1.497 0.00 0.00 -0.179 N ATOM 20 H LIG 1 -0.315 -0.962 1.510 0.00 0.00 +0.177 HD ATOM 21 C LIG 1 0.636 0.896 1.351 0.00 0.00 +0.298 C ATOM 22 O LIG 1 0.630 2.072 1.681 0.00 0.00 -0.265 OA BRANCH 21 23 ATOM 23 C LIG 1 1.787 0.229 0.767 0.00 0.00 +0.192 A ATOM 24 O LIG 1 2.976 0.916 0.740 0.00 0.00 -0.450 OA ATOM 25 C LIG 1 3.907 0.116 0.157 0.00 0.00 +0.140 A ATOM 26 C LIG 1 3.338 -1.094 -0.205 0.00 0.00 +0.056 A ATOM 27 C LIG 1 4.161 -2.037 -0.830 0.00 0.00 +0.136 A ATOM 28 C LIG 1 5.509 -1.744 -1.061 0.00 0.00 +0.062 A ATOM 29 C LIG 1 6.064 -0.515 -0.673 0.00 0.00 +0.036 A ATOM 30 F LIG 1 3.668 -3.224 -1.212 0.00 0.00 -0.205 F ATOM 31 C LIG 1 5.245 0.448 -0.057 0.00 0.00 +0.070 A ATOM 32 C LIG 1 1.975 -1.016 0.186 0.00 0.00 +0.066 A BRANCH 29 33 ATOM 33 N LIG 1 7.425 -0.234 -0.927 0.00 0.00 -0.330 N ATOM 34 C LIG 1 8.496 -1.179 -1.077 0.00 0.00 +0.106 C ATOM 35 C LIG 1 9.451 0.004 -0.894 0.00 0.00 +0.038 C ATOM 36 C LIG 1 8.261 0.706 -0.233 0.00 0.00 +0.106 C ENDBRANCH 29 33 ENDBRANCH 21 23 ENDBRANCH 1 19 TORSDOF 6