REMARK Name = BDB006265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.323 0.211 0.379 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.360 0.374 -0.646 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.829 0.582 0.026 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.277 0.870 -0.135 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.737 1.021 1.286 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.681 0.757 2.206 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.690 0.762 3.426 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.524 0.503 1.375 0.00 0.00 +0.154 A ATOM 9 N LIG 1 0.744 0.219 1.617 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.041 1.402 1.621 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.502 1.377 3.008 0.00 0.00 +0.050 A ATOM 12 C LIG 1 -5.745 1.743 3.362 0.00 0.00 +0.107 A ATOM 13 CL LIG 1 -6.275 1.696 4.997 0.00 0.00 -0.078 Cl ATOM 14 C LIG 1 -6.708 2.195 2.317 0.00 0.00 +0.267 A ATOM 15 O LIG 1 -7.857 2.551 2.552 0.00 0.00 -0.266 OA ATOM 16 N LIG 1 -6.214 2.186 1.033 0.00 0.00 -0.326 N ATOM 17 H LIG 1 -6.868 2.490 0.321 0.00 0.00 +0.168 HD ATOM 18 C LIG 1 -4.938 1.807 0.697 0.00 0.00 +0.109 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 19 C LIG 1 3.523 -0.583 1.100 0.00 0.00 +0.245 A ATOM 20 C LIG 1 2.727 0.190 0.288 0.00 0.00 +0.145 A ATOM 21 C LIG 1 3.407 1.026 -0.560 0.00 0.00 +0.147 A ATOM 22 N LIG 1 4.752 1.069 -0.647 0.00 0.00 -0.220 NA ATOM 23 C LIG 1 5.463 0.266 0.164 0.00 0.00 +0.220 A ATOM 24 N LIG 1 4.873 -0.567 1.036 0.00 0.00 -0.178 NA BRANCH 23 25 ATOM 25 N LIG 1 6.855 0.316 0.112 0.00 0.00 -0.306 N ATOM 26 C LIG 1 7.400 0.870 -1.116 0.00 0.00 +0.132 C ATOM 27 C LIG 1 7.525 -0.852 0.662 0.00 0.00 +0.132 C ENDBRANCH 23 25 BRANCH 19 29 ATOM 28 C LIG 1 3.793 -1.985 2.954 0.00 0.00 +0.279 C ATOM 29 O LIG 1 2.935 -1.527 1.915 0.00 0.00 -0.478 OA ENDBRANCH 19 29 ENDBRANCH 1 20 BRANCH 4 30 ATOM 30 C LIG 1 -2.903 -0.320 -0.842 0.00 0.00 -0.022 A ATOM 31 C LIG 1 -2.960 -1.601 -0.259 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -3.563 -2.670 -0.930 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -4.127 -2.479 -2.193 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -4.087 -1.212 -2.781 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -3.483 -0.143 -2.112 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 C LIG 1 -4.742 -3.574 -2.883 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -5.240 -4.456 -3.449 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 4 30 BRANCH 2 38 ATOM 38 C LIG 1 0.659 0.239 -2.119 0.00 0.00 +0.032 C ATOM 39 C LIG 1 0.203 -1.117 -2.659 0.00 0.00 +0.014 C ATOM 40 C LIG 1 0.063 1.391 -2.926 0.00 0.00 +0.014 C ENDBRANCH 2 38 TORSDOF 7