REMARK Name = BDB041060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.654 1.220 0.306 0.00 0.00 -0.313 N ATOM 2 C LIG 1 0.732 0.211 0.686 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -0.510 0.627 0.212 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -1.973 0.252 0.074 0.00 0.00 +0.173 C ATOM 5 C LIG 1 -1.981 -0.932 -0.863 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -2.457 -2.048 -0.159 0.00 0.00 +0.041 A ATOM 7 C LIG 1 -2.587 -3.291 -0.739 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.220 -3.405 -2.080 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -1.744 -2.298 -2.806 0.00 0.00 +0.020 A ATOM 10 CL LIG 1 -2.352 -4.933 -2.864 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -2.778 -1.697 1.151 0.00 0.00 -0.283 N ATOM 12 H LIG 1 -3.187 -2.310 1.841 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -1.624 -1.044 -2.198 0.00 0.00 +0.010 A ATOM 14 N LIG 1 -2.574 1.526 -0.447 0.00 0.00 -0.242 N ATOM 15 C LIG 1 -1.589 2.504 -0.708 0.00 0.00 +0.254 C ATOM 16 O LIG 1 -1.688 3.613 -1.205 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 -2.577 -0.330 1.378 0.00 0.00 +0.251 C ATOM 18 O LIG 1 -2.852 0.258 2.412 0.00 0.00 -0.272 OA ATOM 19 C LIG 1 -0.356 1.927 -0.271 0.00 0.00 +0.061 A ATOM 20 C LIG 1 0.945 2.311 -0.170 0.00 0.00 +0.105 A ENDROOT BRANCH 14 21 ATOM 21 C LIG 1 -3.985 1.798 -0.528 0.00 0.00 +0.075 A ATOM 22 C LIG 1 -4.973 0.798 -0.562 0.00 0.00 +0.148 A ATOM 23 F LIG 1 -4.656 -0.498 -0.584 0.00 0.00 -0.203 F ATOM 24 C LIG 1 -6.337 1.089 -0.624 0.00 0.00 +0.080 A ATOM 25 C LIG 1 -6.755 2.407 -0.654 0.00 0.00 +0.144 A ATOM 26 F LIG 1 -8.068 2.670 -0.715 0.00 0.00 -0.204 F ATOM 27 C LIG 1 -5.820 3.431 -0.623 0.00 0.00 +0.078 A ATOM 28 CL LIG 1 -6.326 5.077 -0.648 0.00 0.00 -0.081 Cl ATOM 29 C LIG 1 -4.452 3.129 -0.561 0.00 0.00 +0.049 A ENDBRANCH 14 21 BRANCH 1 33 ATOM 30 C LIG 1 5.756 1.324 0.600 0.00 0.00 +0.321 A ATOM 31 N LIG 1 5.218 0.196 0.113 0.00 0.00 -0.158 NA ATOM 32 C LIG 1 3.873 0.171 0.011 0.00 0.00 +0.245 A ATOM 33 C LIG 1 3.066 1.220 0.406 0.00 0.00 +0.127 A ATOM 34 C LIG 1 3.732 2.340 0.859 0.00 0.00 +0.147 A ATOM 35 N LIG 1 5.072 2.413 0.972 0.00 0.00 -0.201 NA BRANCH 30 37 ATOM 36 C LIG 1 7.820 0.267 0.320 0.00 0.00 +0.280 C ATOM 37 O LIG 1 7.122 1.431 0.740 0.00 0.00 -0.466 OA ENDBRANCH 30 37 BRANCH 32 38 ATOM 38 O LIG 1 3.291 -0.910 -0.618 0.00 0.00 -0.478 OA ATOM 39 C LIG 1 4.209 -1.938 -0.974 0.00 0.00 +0.279 C ENDBRANCH 32 38 ENDBRANCH 1 33 BRANCH 2 40 ATOM 40 C LIG 1 1.152 -0.971 1.542 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.551 -0.892 2.947 0.00 0.00 +0.014 C ATOM 42 C LIG 1 0.871 -2.323 0.896 0.00 0.00 +0.014 C ENDBRANCH 2 40 TORSDOF 5