REMARK Name = BDB030116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.857 -2.119 -0.441 0.00 0.00 -0.106 NA ATOM 2 H LIG 1 -1.516 -2.814 -0.799 0.00 0.00 +0.172 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 1.539 -1.509 -0.506 0.00 0.00 +0.262 C ATOM 4 N LIG 1 0.601 -2.527 -0.391 0.00 0.00 -0.228 N ATOM 5 H LIG 1 0.814 -3.330 0.201 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 1.258 -0.376 -0.893 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 5.265 -1.068 0.016 0.00 0.00 +0.004 A ATOM 8 C LIG 1 3.923 -0.835 -0.320 0.00 0.00 +0.026 A ATOM 9 C LIG 1 2.943 -1.826 -0.126 0.00 0.00 +0.075 A ATOM 10 C LIG 1 3.319 -3.055 0.413 0.00 0.00 +0.154 A ATOM 11 F LIG 1 2.401 -4.015 0.616 0.00 0.00 -0.203 F ATOM 12 C LIG 1 4.649 -3.299 0.750 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 5.114 -4.820 1.413 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 5.617 -2.315 0.553 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 7.739 3.098 -1.077 0.00 0.00 +0.150 C ATOM 16 N LIG 1 7.386 1.766 -0.658 0.00 0.00 -0.339 N ATOM 17 C LIG 1 6.133 1.218 -0.666 0.00 0.00 +0.115 A ATOM 18 C LIG 1 6.298 -0.062 -0.178 0.00 0.00 +0.089 A ATOM 19 N LIG 1 7.624 -0.288 0.119 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 8.251 0.828 -0.180 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 -1.491 -1.374 0.966 0.00 0.00 +0.091 S ATOM 22 O LIG 1 -2.675 -2.130 1.325 0.00 0.00 -0.150 OA ATOM 23 O LIG 1 -0.405 -1.215 1.917 0.00 0.00 -0.150 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.980 0.229 0.357 0.00 0.00 +0.198 A ATOM 25 N LIG 1 -3.077 0.203 -0.446 0.00 0.00 -0.193 NA ATOM 26 C LIG 1 -3.500 1.398 -0.894 0.00 0.00 +0.217 A ATOM 27 C LIG 1 -2.862 2.598 -0.606 0.00 0.00 +0.067 A ATOM 28 C LIG 1 -1.735 2.582 0.215 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -1.279 1.370 0.719 0.00 0.00 +0.049 A BRANCH 26 30 ATOM 30 O LIG 1 -4.607 1.480 -1.712 0.00 0.00 -0.472 OA BRANCH 30 31 ATOM 31 C LIG 1 -5.414 0.301 -1.741 0.00 0.00 +0.266 C BRANCH 31 32 ATOM 32 C LIG 1 -6.405 0.287 -0.601 0.00 0.00 -0.010 A ATOM 33 C LIG 1 -7.487 1.179 -0.590 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -8.398 1.175 0.468 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -8.233 0.284 1.527 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.156 -0.601 1.531 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.245 -0.599 0.474 0.00 0.00 +0.007 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8