REMARK Name = BDB022789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.982 -0.241 -0.495 0.00 0.00 +0.186 A ATOM 2 C LIG 1 4.527 -1.308 -1.463 0.00 0.00 +0.293 A ATOM 3 O LIG 1 5.333 -1.739 -2.291 0.00 0.00 -0.264 OA ATOM 4 N LIG 1 3.212 -1.757 -1.371 0.00 0.00 -0.308 N ATOM 5 C LIG 1 2.770 -2.786 -2.299 0.00 0.00 +0.152 C ATOM 6 C LIG 1 2.304 -1.241 -0.402 0.00 0.00 +0.052 A ATOM 7 C LIG 1 2.742 -0.251 0.485 0.00 0.00 +0.004 A ATOM 8 C LIG 1 1.864 0.275 1.449 0.00 0.00 +0.033 A ATOM 9 C LIG 1 0.532 -0.153 1.540 0.00 0.00 +0.033 A ATOM 10 C LIG 1 0.118 -1.162 0.669 0.00 0.00 +0.025 A ATOM 11 C LIG 1 0.984 -1.694 -0.295 0.00 0.00 +0.028 A ATOM 12 C LIG 1 4.117 0.237 0.414 0.00 0.00 +0.061 A ENDROOT BRANCH 9 13 ATOM 13 N LIG 1 -0.292 0.379 2.550 0.00 0.00 -0.298 N ATOM 14 H LIG 1 0.126 1.165 3.038 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 -1.708 0.466 2.615 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -2.302 0.888 3.796 0.00 0.00 +0.099 A ATOM 17 CL LIG 1 -1.410 1.367 5.185 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -3.674 0.922 3.801 0.00 0.00 +0.137 A ATOM 19 N LIG 1 -4.432 0.578 2.742 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 -3.798 0.178 1.629 0.00 0.00 +0.220 A ATOM 21 N LIG 1 -2.459 0.112 1.551 0.00 0.00 -0.198 NA BRANCH 20 22 ATOM 22 N LIG 1 -4.552 -0.184 0.532 0.00 0.00 -0.299 N ATOM 23 C LIG 1 -3.912 -0.379 -0.765 0.00 0.00 +0.117 C ATOM 24 C LIG 1 -4.605 0.465 -1.837 0.00 0.00 +0.073 C ATOM 25 C LIG 1 -4.312 1.955 -1.633 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -6.106 0.155 -1.861 0.00 0.00 +0.257 C ATOM 27 F LIG 1 -6.806 1.305 -2.053 0.00 0.00 -0.205 F ATOM 28 F LIG 1 -6.367 -0.612 -2.961 0.00 0.00 -0.205 F ATOM 29 C LIG 1 -6.646 -0.590 -0.644 0.00 0.00 +0.073 C ATOM 30 C LIG 1 -8.171 -0.530 -0.573 0.00 0.00 +0.015 C ATOM 31 C LIG 1 -6.000 -0.028 0.615 0.00 0.00 +0.117 C ENDBRANCH 20 22 ENDBRANCH 13 15 ENDBRANCH 9 13 BRANCH 1 32 ATOM 32 O LIG 1 6.296 0.155 -0.643 0.00 0.00 -0.477 OA BRANCH 32 33 ATOM 33 C LIG 1 6.825 1.133 0.243 0.00 0.00 +0.324 C BRANCH 33 37 ATOM 34 C LIG 1 10.207 0.700 -1.450 0.00 0.00 +0.128 C ATOM 35 N LIG 1 8.870 0.519 -0.950 0.00 0.00 -0.316 N ATOM 36 H LIG 1 8.236 -0.107 -1.442 0.00 0.00 +0.148 HD ATOM 37 C LIG 1 8.292 1.417 -0.080 0.00 0.00 +0.250 C ATOM 38 O LIG 1 8.895 2.361 0.425 0.00 0.00 -0.272 OA ENDBRANCH 33 37 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 6