REMARK Name = BDB052774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.487 -1.297 1.419 0.00 0.00 +0.125 C ATOM 2 C LIG 1 0.040 -1.576 1.541 0.00 0.00 +0.104 C ATOM 3 C LIG 1 0.345 -1.861 3.028 0.00 0.00 +0.055 C ATOM 4 C LIG 1 -0.394 -3.109 3.525 0.00 0.00 +0.084 C ATOM 5 N LIG 1 -1.682 -3.357 2.874 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -1.501 -3.907 2.023 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -2.321 -2.116 2.433 0.00 0.00 +0.096 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.863 -0.422 0.959 0.00 0.00 -0.015 A ATOM 9 C LIG 1 1.179 -0.405 -0.414 0.00 0.00 +0.010 A ATOM 10 C LIG 1 1.901 0.648 -0.989 0.00 0.00 +0.046 A ATOM 11 C LIG 1 2.324 1.714 -0.203 0.00 0.00 +0.121 A ATOM 12 C LIG 1 2.001 1.721 1.154 0.00 0.00 +0.046 A ATOM 13 C LIG 1 1.281 0.670 1.731 0.00 0.00 +0.010 A BRANCH 11 14 ATOM 14 O LIG 1 3.034 2.802 -0.622 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 3.628 2.784 -1.923 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 4.905 1.941 -1.962 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 5.910 2.589 -1.163 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 7.024 1.796 -1.043 0.00 0.00 +0.157 A ATOM 19 C LIG 1 8.082 1.922 -1.951 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 8.015 3.039 -3.268 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 9.232 1.139 -1.809 0.00 0.00 +0.027 A ATOM 22 C LIG 1 9.354 0.241 -0.742 0.00 0.00 -0.047 A ATOM 23 C LIG 1 10.575 -0.621 -0.607 0.00 0.00 +0.044 C ATOM 24 C LIG 1 8.300 0.127 0.174 0.00 0.00 +0.027 A ATOM 25 C LIG 1 7.149 0.909 0.033 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 5.905 0.745 1.221 0.00 0.00 -0.080 Cl ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 28 ATOM 27 N LIG 1 -2.262 -0.435 -0.837 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -2.027 -1.540 0.003 0.00 0.00 +0.223 C ATOM 29 O LIG 1 -2.247 -2.701 -0.358 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -2.702 -0.583 -2.225 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -3.648 -1.647 -2.706 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -2.206 -1.670 -3.138 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -2.217 0.963 -0.358 0.00 0.00 +0.144 C BRANCH 33 36 ATOM 34 C LIG 1 -5.752 1.083 1.163 0.00 0.00 -0.045 A ATOM 35 C LIG 1 -4.632 0.685 0.416 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -3.417 1.394 0.465 0.00 0.00 -0.012 A ATOM 37 C LIG 1 -3.362 2.545 1.269 0.00 0.00 +0.046 A ATOM 38 CL LIG 1 -1.933 3.512 1.381 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -4.473 2.953 2.013 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -5.661 2.225 1.963 0.00 0.00 +0.005 A BRANCH 34 41 ATOM 41 C LIG 1 -7.036 0.286 1.094 0.00 0.00 +0.063 C BRANCH 41 42 ATOM 42 C LIG 1 -7.817 0.512 -0.206 0.00 0.00 +0.164 C BRANCH 42 44 ATOM 43 C LIG 1 -7.383 -1.479 -1.445 0.00 0.00 +0.193 C ATOM 44 O LIG 1 -7.195 -0.072 -1.353 0.00 0.00 -0.383 OA ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 45 ATOM 45 O LIG 1 0.426 -2.773 0.844 0.00 0.00 -0.383 OA ATOM 46 H LIG 1 1.398 -2.790 0.808 0.00 0.00 +0.211 HD ENDBRANCH 2 45 TORSDOF 14