REMARK Name = BDB030100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.847 -0.319 1.532 0.00 0.00 +0.045 S ATOM 2 O LIG 1 1.077 0.992 0.962 0.00 0.00 -0.157 OA ATOM 3 O LIG 1 1.928 -1.121 2.063 0.00 0.00 -0.157 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 -0.276 -0.118 2.796 0.00 0.00 -0.112 NA ATOM 5 H LIG 1 -0.588 -1.017 3.186 0.00 0.00 +0.171 HD BRANCH 4 6 ATOM 6 N LIG 1 -1.395 0.861 2.545 0.00 0.00 -0.228 N ATOM 7 H LIG 1 -1.119 1.831 2.380 0.00 0.00 +0.171 HD ATOM 8 C LIG 1 -2.613 0.347 2.146 0.00 0.00 +0.262 C ATOM 9 O LIG 1 -2.821 -0.865 2.128 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.662 1.307 1.708 0.00 0.00 +0.075 A ATOM 11 C LIG 1 -3.461 2.686 1.699 0.00 0.00 +0.154 A ATOM 12 F LIG 1 -2.284 3.203 2.090 0.00 0.00 -0.203 F ATOM 13 C LIG 1 -4.477 3.542 1.278 0.00 0.00 +0.077 A ATOM 14 CL LIG 1 -4.230 5.247 1.267 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -5.707 3.032 0.858 0.00 0.00 +0.033 A ATOM 16 C LIG 1 -5.933 1.650 0.857 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -4.900 0.798 1.286 0.00 0.00 +0.026 A BRANCH 16 18 ATOM 18 C LIG 1 -7.197 1.074 0.424 0.00 0.00 +0.089 A ATOM 19 N LIG 1 -7.417 -0.284 0.370 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 -8.649 -0.430 -0.059 0.00 0.00 +0.199 A ATOM 21 N LIG 1 -9.238 0.778 -0.285 0.00 0.00 -0.339 N ATOM 22 C LIG 1 -10.584 0.985 -0.757 0.00 0.00 +0.150 C ATOM 23 C LIG 1 -8.327 1.753 0.017 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 -0.092 -1.317 0.371 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 1.436 -1.421 -3.107 0.00 0.00 +0.075 C ATOM 26 C LIG 1 0.961 -0.650 -1.869 0.00 0.00 +0.027 C ATOM 27 C LIG 1 0.747 -1.750 -0.828 0.00 0.00 +0.013 C ATOM 28 C LIG 1 0.071 -2.852 -1.649 0.00 0.00 +0.007 C ATOM 29 C LIG 1 0.630 -2.724 -3.071 0.00 0.00 +0.022 C BRANCH 25 32 ATOM 30 N LIG 1 5.079 -0.984 -2.961 0.00 0.00 -0.284 N ATOM 31 C LIG 1 3.763 -0.670 -3.255 0.00 0.00 +0.302 C ATOM 32 N LIG 1 2.866 -1.693 -3.049 0.00 0.00 -0.296 N ATOM 33 H LIG 1 3.158 -2.349 -2.342 0.00 0.00 +0.151 HD ATOM 34 O LIG 1 3.405 0.444 -3.628 0.00 0.00 -0.253 OA ATOM 35 C LIG 1 5.562 -2.325 -2.664 0.00 0.00 +0.134 C BRANCH 30 36 ATOM 36 C LIG 1 5.972 0.126 -2.634 0.00 0.00 +0.144 C BRANCH 36 40 ATOM 37 C LIG 1 6.092 0.644 1.663 0.00 0.00 +0.120 A ATOM 38 C LIG 1 4.961 1.020 0.940 0.00 0.00 +0.046 A ATOM 39 C LIG 1 4.940 0.879 -0.451 0.00 0.00 +0.009 A ATOM 40 C LIG 1 6.043 0.351 -1.139 0.00 0.00 -0.030 A ATOM 41 C LIG 1 7.181 -0.008 -0.409 0.00 0.00 +0.009 A ATOM 42 C LIG 1 7.204 0.145 0.980 0.00 0.00 +0.046 A BRANCH 37 44 ATOM 43 C LIG 1 5.059 1.016 3.764 0.00 0.00 +0.277 C ATOM 44 O LIG 1 6.236 0.721 3.021 0.00 0.00 -0.495 OA ENDBRANCH 37 44 ENDBRANCH 36 40 ENDBRANCH 30 36 ENDBRANCH 25 32 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 10