REMARK Name = BDB029943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.541 2.076 -0.405 0.00 0.00 +0.045 S ATOM 2 O LIG 1 0.114 1.119 0.597 0.00 0.00 -0.157 OA ATOM 3 O LIG 1 0.828 1.698 -1.768 0.00 0.00 -0.157 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 1.989 2.776 0.199 0.00 0.00 -0.112 NA ATOM 5 H LIG 1 2.562 3.091 -0.603 0.00 0.00 +0.171 HD BRANCH 4 6 ATOM 6 N LIG 1 2.809 1.812 1.068 0.00 0.00 -0.228 N ATOM 7 H LIG 1 2.252 1.182 1.652 0.00 0.00 +0.171 HD ATOM 8 C LIG 1 4.011 1.394 0.526 0.00 0.00 +0.262 C ATOM 9 O LIG 1 4.520 1.973 -0.433 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 4.675 0.209 1.131 0.00 0.00 +0.075 A ATOM 11 C LIG 1 4.128 -0.493 2.204 0.00 0.00 +0.154 A ATOM 12 F LIG 1 2.952 -0.116 2.733 0.00 0.00 -0.203 F ATOM 13 C LIG 1 4.795 -1.595 2.736 0.00 0.00 +0.077 A ATOM 14 CL LIG 1 4.122 -2.462 4.064 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 6.014 -2.006 2.199 0.00 0.00 +0.033 A ATOM 16 C LIG 1 6.583 -1.320 1.116 0.00 0.00 +0.004 A ATOM 17 C LIG 1 5.903 -0.211 0.591 0.00 0.00 +0.026 A BRANCH 16 18 ATOM 18 C LIG 1 7.854 -1.775 0.576 0.00 0.00 +0.089 A ATOM 19 N LIG 1 8.579 -2.802 1.140 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 9.651 -2.933 0.391 0.00 0.00 +0.199 A ATOM 21 N LIG 1 9.650 -2.036 -0.634 0.00 0.00 -0.339 N ATOM 22 C LIG 1 10.671 -1.911 -1.642 0.00 0.00 +0.150 C ATOM 23 C LIG 1 8.511 -1.286 -0.535 0.00 0.00 +0.115 A ENDBRANCH 16 18 ENDBRANCH 8 10 ENDBRANCH 4 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 -0.514 3.517 -0.370 0.00 0.00 +0.193 C BRANCH 24 29 ATOM 25 N LIG 1 -3.539 -0.664 -1.423 0.00 0.00 -0.284 N ATOM 26 C LIG 1 -3.343 0.503 -2.144 0.00 0.00 +0.305 C ATOM 27 N LIG 1 -2.469 1.421 -1.588 0.00 0.00 -0.285 N ATOM 28 C LIG 1 -2.764 2.112 -0.320 0.00 0.00 +0.116 C ATOM 29 C LIG 1 -1.938 3.288 -0.865 0.00 0.00 +0.046 C ATOM 30 C LIG 1 -2.160 2.694 -2.263 0.00 0.00 +0.116 C ATOM 31 O LIG 1 -3.917 0.730 -3.210 0.00 0.00 -0.252 OA ATOM 32 C LIG 1 -2.758 -1.047 -0.256 0.00 0.00 +0.134 C BRANCH 25 33 ATOM 33 C LIG 1 -4.652 -1.531 -1.792 0.00 0.00 +0.144 C BRANCH 33 37 ATOM 34 C LIG 1 -8.068 -0.885 0.786 0.00 0.00 +0.120 A ATOM 35 C LIG 1 -7.233 -1.987 0.982 0.00 0.00 +0.046 A ATOM 36 C LIG 1 -6.131 -2.206 0.150 0.00 0.00 +0.009 A ATOM 37 C LIG 1 -5.850 -1.320 -0.896 0.00 0.00 -0.030 A ATOM 38 C LIG 1 -6.687 -0.211 -1.085 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -7.790 0.004 -0.251 0.00 0.00 +0.046 A BRANCH 34 41 ATOM 40 C LIG 1 -10.011 0.291 1.485 0.00 0.00 +0.277 C ATOM 41 O LIG 1 -9.108 -0.792 1.670 0.00 0.00 -0.495 OA ENDBRANCH 34 41 ENDBRANCH 33 37 ENDBRANCH 25 33 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 9