REMARK Name = BDB022321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.893 0.487 -1.497 0.00 0.00 +0.134 A ATOM 2 C LIG 1 -1.685 1.800 -0.827 0.00 0.00 +0.040 A ATOM 3 C LIG 1 -2.321 2.905 -1.387 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.178 4.147 -0.758 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -1.393 4.277 0.395 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.707 3.183 0.933 0.00 0.00 +0.033 A ATOM 7 N LIG 1 -3.078 2.733 -2.570 0.00 0.00 -0.295 N ATOM 8 C LIG 1 -3.735 3.869 -3.193 0.00 0.00 +0.154 C ATOM 9 C LIG 1 -3.172 1.483 -3.183 0.00 0.00 +0.350 A ATOM 10 O LIG 1 -3.789 1.343 -4.238 0.00 0.00 -0.244 OA ATOM 11 C LIG 1 -0.883 1.940 0.318 0.00 0.00 +0.036 A ATOM 12 N LIG 1 -2.578 0.402 -2.592 0.00 0.00 -0.178 NA ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -1.342 -0.651 -0.920 0.00 0.00 -0.319 N ATOM 14 H LIG 1 -1.377 -0.611 0.096 0.00 0.00 +0.148 HD BRANCH 13 16 ATOM 15 C LIG 1 -1.449 -2.329 -2.780 0.00 0.00 +0.036 C ATOM 16 C LIG 1 -1.738 -2.025 -1.311 0.00 0.00 +0.136 C BRANCH 16 17 ATOM 17 C LIG 1 -3.156 -2.366 -0.847 0.00 0.00 +0.149 A ATOM 18 N LIG 1 -3.881 -3.256 -1.557 0.00 0.00 -0.238 NA ATOM 19 C LIG 1 -5.110 -3.543 -1.092 0.00 0.00 +0.114 A ATOM 20 C LIG 1 -5.629 -3.012 0.064 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -4.801 -2.152 0.744 0.00 0.00 +0.114 A ATOM 22 N LIG 1 -3.564 -1.824 0.329 0.00 0.00 -0.238 NA ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 N LIG 1 0.045 3.358 2.111 0.00 0.00 -0.298 N ATOM 24 H LIG 1 0.159 4.334 2.370 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 1.141 2.600 2.605 0.00 0.00 +0.147 A ATOM 26 C LIG 1 1.621 2.861 3.879 0.00 0.00 +0.099 A ATOM 27 CL LIG 1 0.995 4.101 4.892 0.00 0.00 -0.078 Cl ATOM 28 C LIG 1 2.656 2.068 4.305 0.00 0.00 +0.137 A ATOM 29 N LIG 1 3.202 1.089 3.557 0.00 0.00 -0.221 NA ATOM 30 C LIG 1 2.702 0.888 2.327 0.00 0.00 +0.220 A ATOM 31 N LIG 1 1.679 1.619 1.850 0.00 0.00 -0.198 NA BRANCH 30 32 ATOM 32 N LIG 1 3.283 -0.088 1.509 0.00 0.00 -0.299 N ATOM 33 C LIG 1 3.932 -1.170 2.254 0.00 0.00 +0.111 C ATOM 34 C LIG 1 4.744 -2.065 1.304 0.00 0.00 +0.004 C ATOM 35 C LIG 1 5.355 -3.242 2.063 0.00 0.00 +0.009 C ATOM 36 C LIG 1 3.872 -2.561 0.146 0.00 0.00 +0.009 C ATOM 37 C LIG 1 3.248 -1.374 -0.596 0.00 0.00 +0.004 C ATOM 38 C LIG 1 2.362 -1.860 -1.740 0.00 0.00 +0.009 C ATOM 39 C LIG 1 2.449 -0.486 0.370 0.00 0.00 +0.111 C ENDBRANCH 30 32 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 6