REMARK Name = BDB030068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.415 0.778 -0.394 0.00 0.00 +0.045 S ATOM 2 O LIG 1 -1.503 0.718 1.050 0.00 0.00 -0.157 OA ATOM 3 O LIG 1 -1.740 1.987 -1.118 0.00 0.00 -0.157 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 -2.430 -0.446 -1.018 0.00 0.00 -0.112 NA ATOM 5 H LIG 1 -2.769 -0.157 -1.951 0.00 0.00 +0.171 HD BRANCH 4 6 ATOM 6 N LIG 1 -3.621 -0.779 -0.117 0.00 0.00 -0.228 N ATOM 7 H LIG 1 -3.423 -0.785 0.887 0.00 0.00 +0.171 HD ATOM 8 C LIG 1 -4.863 -0.404 -0.596 0.00 0.00 +0.262 C ATOM 9 O LIG 1 -5.025 -0.060 -1.766 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 -6.008 -0.418 0.353 0.00 0.00 +0.075 A ATOM 11 C LIG 1 -5.888 -0.858 1.671 0.00 0.00 +0.154 A ATOM 12 F LIG 1 -4.700 -1.272 2.142 0.00 0.00 -0.203 F ATOM 13 C LIG 1 -7.001 -0.871 2.511 0.00 0.00 +0.077 A ATOM 14 CL LIG 1 -6.856 -1.421 4.138 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -8.241 -0.440 2.043 0.00 0.00 +0.033 A ATOM 16 C LIG 1 -8.385 0.016 0.724 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -7.260 0.019 -0.114 0.00 0.00 +0.026 A BRANCH 16 18 ATOM 18 C LIG 1 -9.690 0.467 0.268 0.00 0.00 +0.089 A ATOM 19 N LIG 1 -10.828 0.352 1.036 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 -11.798 0.863 0.311 0.00 0.00 +0.199 A ATOM 21 N LIG 1 -11.334 1.309 -0.891 0.00 0.00 -0.339 N ATOM 22 C LIG 1 -12.133 1.929 -1.917 0.00 0.00 +0.150 C ATOM 23 C LIG 1 -9.990 1.063 -0.940 0.00 0.00 +0.115 A ENDBRANCH 16 18 ENDBRANCH 8 10 ENDBRANCH 4 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 0.192 0.207 -0.937 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 2.721 -2.372 -0.006 0.00 0.00 +0.075 C ATOM 26 C LIG 1 1.852 -1.707 -1.088 0.00 0.00 +0.027 C ATOM 27 C LIG 1 0.605 -1.150 -0.374 0.00 0.00 +0.013 C ATOM 28 C LIG 1 0.995 -1.127 1.104 0.00 0.00 +0.007 C ATOM 29 C LIG 1 1.862 -2.367 1.255 0.00 0.00 +0.022 C BRANCH 25 33 ATOM 30 N LIG 1 6.030 -0.921 -0.346 0.00 0.00 -0.295 N ATOM 31 H LIG 1 6.130 -0.756 0.644 0.00 0.00 +0.151 HD ATOM 32 C LIG 1 4.994 -1.750 -0.686 0.00 0.00 +0.300 C ATOM 33 N LIG 1 3.959 -1.637 0.208 0.00 0.00 -0.297 N ATOM 34 H LIG 1 3.893 -0.732 0.651 0.00 0.00 +0.151 HD ATOM 35 O LIG 1 4.992 -2.490 -1.659 0.00 0.00 -0.253 OA BRANCH 30 36 ATOM 36 C LIG 1 7.257 -0.980 -1.105 0.00 0.00 +0.141 C BRANCH 36 40 ATOM 37 C LIG 1 9.953 2.120 0.239 0.00 0.00 +0.120 A ATOM 38 C LIG 1 8.985 2.391 -0.731 0.00 0.00 +0.046 A ATOM 39 C LIG 1 8.117 1.390 -1.173 0.00 0.00 +0.009 A ATOM 40 C LIG 1 8.212 0.092 -0.653 0.00 0.00 -0.030 A ATOM 41 C LIG 1 9.179 -0.175 0.325 0.00 0.00 +0.009 A ATOM 42 C LIG 1 10.047 0.832 0.766 0.00 0.00 +0.046 A BRANCH 37 44 ATOM 43 C LIG 1 11.718 2.974 1.584 0.00 0.00 +0.277 C ATOM 44 O LIG 1 10.733 3.190 0.581 0.00 0.00 -0.495 OA ENDBRANCH 37 44 ENDBRANCH 36 40 ENDBRANCH 30 36 ENDBRANCH 25 33 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 10