REMARK Name = BDB030766 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.032 -3.484 2.954 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -1.593 -2.245 2.437 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -0.896 -1.511 1.434 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.446 -0.319 0.939 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -0.756 0.386 -0.069 0.00 0.00 +0.035 A ATOM 6 C LIG 1 0.474 -0.048 -0.582 0.00 0.00 +0.033 A ATOM 7 C LIG 1 0.997 -1.238 -0.083 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.735 0.180 1.466 0.00 0.00 +0.085 A ATOM 9 N LIG 1 -3.191 1.419 0.984 0.00 0.00 -0.332 N ATOM 10 H LIG 1 -3.221 2.046 1.795 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 -4.504 1.532 0.294 0.00 0.00 +0.061 C ATOM 12 C LIG 1 -4.582 0.656 -0.969 0.00 0.00 +0.185 C ATOM 13 O LIG 1 -4.029 1.409 -2.066 0.00 0.00 -0.378 OA ATOM 14 C LIG 1 -3.813 2.753 -1.624 0.00 0.00 +0.162 C ATOM 15 C LIG 1 -5.658 1.304 1.284 0.00 0.00 +0.069 C ATOM 16 C LIG 1 -5.627 -0.062 1.960 0.00 0.00 +0.231 C ATOM 17 O LIG 1 -4.590 -0.120 2.942 0.00 0.00 -0.485 OA ATOM 18 C LIG 1 -4.584 2.921 -0.332 0.00 0.00 +0.056 C ATOM 19 C LIG 1 -3.385 -0.545 2.397 0.00 0.00 +0.207 A ATOM 20 C LIG 1 0.328 -1.958 0.913 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -2.823 -1.828 2.931 0.00 0.00 +0.295 A ATOM 22 O LIG 1 -3.466 -2.463 3.768 0.00 0.00 -0.264 OA ENDROOT BRANCH 6 23 ATOM 23 N LIG 1 1.086 0.691 -1.612 0.00 0.00 -0.298 N ATOM 24 H LIG 1 0.587 1.546 -1.840 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 2.453 0.796 -1.970 0.00 0.00 +0.147 A ATOM 26 C LIG 1 2.795 1.468 -3.140 0.00 0.00 +0.099 A ATOM 27 CL LIG 1 1.638 2.237 -4.155 0.00 0.00 -0.078 Cl ATOM 28 C LIG 1 4.135 1.515 -3.456 0.00 0.00 +0.138 A ATOM 29 N LIG 1 5.098 0.954 -2.701 0.00 0.00 -0.217 NA ATOM 30 C LIG 1 4.691 0.317 -1.583 0.00 0.00 +0.253 A ATOM 31 N LIG 1 3.398 0.216 -1.197 0.00 0.00 -0.194 NA BRANCH 30 32 ATOM 32 N LIG 1 5.683 -0.295 -0.739 0.00 0.00 -0.205 N ATOM 33 N LIG 1 7.015 -0.269 -1.028 0.00 0.00 -0.160 NA ATOM 34 C LIG 1 7.612 -0.936 -0.021 0.00 0.00 +0.166 A ATOM 35 C LIG 1 6.655 -1.392 0.922 0.00 0.00 +0.054 A ATOM 36 C LIG 1 5.441 -0.970 0.441 0.00 0.00 +0.118 A BRANCH 34 37 ATOM 37 C LIG 1 9.104 -1.141 0.046 0.00 0.00 +0.436 C ATOM 38 F LIG 1 9.463 -1.845 1.156 0.00 0.00 -0.164 F ATOM 39 F LIG 1 9.583 -1.837 -1.018 0.00 0.00 -0.164 F ATOM 40 F LIG 1 9.789 0.031 0.100 0.00 0.00 -0.164 F ENDBRANCH 34 37 ENDBRANCH 30 32 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 4