REMARK Name = BDB006237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.896 0.551 -0.313 0.00 0.00 -0.232 N ATOM 2 C LIG 1 0.964 -0.243 0.391 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.239 0.407 0.194 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.680 0.389 0.534 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.236 1.489 -0.313 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.205 2.125 -1.071 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.277 3.067 -1.844 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.006 1.415 -0.721 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.262 1.451 -1.139 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.580 1.876 -0.268 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.451 1.373 0.630 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.786 1.747 0.686 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.634 1.138 1.702 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.341 2.688 -0.185 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.516 3.044 -0.142 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.391 3.241 -1.198 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -5.992 4.380 -2.343 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.109 2.846 -1.217 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.214 -1.014 0.277 0.00 0.00 -0.019 A ATOM 20 C LIG 1 -2.423 -1.609 -0.993 0.00 0.00 -0.044 A ATOM 21 C LIG 1 -2.126 -0.924 -2.300 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -2.937 -2.922 -1.062 0.00 0.00 +0.023 A ATOM 23 C LIG 1 -3.235 -3.644 0.090 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -3.856 -5.242 -0.033 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -3.028 -3.078 1.338 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -2.525 -1.780 1.429 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 28 ATOM 27 C LIG 1 4.074 0.521 0.847 0.00 0.00 +0.145 A ATOM 28 C LIG 1 3.314 0.540 -0.331 0.00 0.00 +0.107 A ATOM 29 C LIG 1 3.948 0.642 -1.585 0.00 0.00 +0.036 A ATOM 30 C LIG 1 5.344 0.631 -1.684 0.00 0.00 -0.032 A ATOM 31 C LIG 1 6.096 0.528 -0.509 0.00 0.00 +0.008 A ATOM 32 C LIG 1 5.470 0.483 0.741 0.00 0.00 +0.048 A BRANCH 27 34 ATOM 33 C LIG 1 4.167 0.913 3.196 0.00 0.00 +0.277 C ATOM 34 O LIG 1 3.405 0.599 2.036 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 30 35 ATOM 35 C LIG 1 6.024 0.713 -3.025 0.00 0.00 +0.113 C BRANCH 35 36 ATOM 36 N LIG 1 6.647 -0.557 -3.377 0.00 0.00 -0.326 NA ATOM 37 H LIG 1 5.927 -1.278 -3.401 0.00 0.00 +0.119 HD ATOM 38 H LIG 1 7.017 -0.492 -4.323 0.00 0.00 +0.119 HD ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 1 28 BRANCH 2 39 ATOM 39 C LIG 1 1.184 -1.580 1.063 0.00 0.00 +0.032 C ATOM 40 C LIG 1 2.396 -2.384 0.601 0.00 0.00 +0.014 C ATOM 41 C LIG 1 1.095 -1.507 2.586 0.00 0.00 +0.014 C ENDBRANCH 2 39 TORSDOF 7