REMARK Name = BDB030115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.494 -1.764 1.535 0.00 0.00 -0.107 NA ATOM 2 H LIG 1 0.063 -2.634 1.479 0.00 0.00 +0.172 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 1.775 -0.829 1.248 0.00 0.00 +0.262 C ATOM 4 N LIG 1 0.445 -0.543 1.506 0.00 0.00 -0.228 N ATOM 5 H LIG 1 0.022 0.306 1.118 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 2.209 -1.977 1.335 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 4.919 1.044 0.253 0.00 0.00 +0.004 A ATOM 8 C LIG 1 4.026 0.028 0.636 0.00 0.00 +0.026 A ATOM 9 C LIG 1 2.663 0.294 0.848 0.00 0.00 +0.075 A ATOM 10 C LIG 1 2.196 1.596 0.673 0.00 0.00 +0.154 A ATOM 11 F LIG 1 0.898 1.883 0.863 0.00 0.00 -0.203 F ATOM 12 C LIG 1 3.072 2.613 0.296 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 2.496 4.223 0.084 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 4.426 2.344 0.086 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 9.743 1.196 -0.927 0.00 0.00 +0.150 C ATOM 16 N LIG 1 8.439 0.787 -0.471 0.00 0.00 -0.339 N ATOM 17 C LIG 1 7.300 1.543 -0.473 0.00 0.00 +0.115 A ATOM 18 C LIG 1 6.322 0.720 0.048 0.00 0.00 +0.089 A ATOM 19 N LIG 1 6.857 -0.510 0.360 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 8.128 -0.439 0.038 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 -1.630 -1.790 0.240 0.00 0.00 +0.079 S ATOM 22 O LIG 1 -1.647 -0.442 -0.294 0.00 0.00 -0.152 OA ATOM 23 O LIG 1 -1.276 -2.944 -0.557 0.00 0.00 -0.152 OA BRANCH 21 24 ATOM 24 C LIG 1 -3.159 -2.105 1.034 0.00 0.00 +0.168 A ATOM 25 C LIG 1 -4.312 -2.133 0.269 0.00 0.00 +0.242 A ATOM 26 N LIG 1 -5.536 -2.388 0.798 0.00 0.00 -0.220 NA ATOM 27 C LIG 1 -5.606 -2.587 2.132 0.00 0.00 +0.115 A ATOM 28 C LIG 1 -4.506 -2.559 2.972 0.00 0.00 +0.022 A ATOM 29 C LIG 1 -3.256 -2.314 2.412 0.00 0.00 +0.035 A BRANCH 25 30 ATOM 30 O LIG 1 -4.213 -1.948 -1.090 0.00 0.00 -0.470 OA BRANCH 30 31 ATOM 31 C LIG 1 -5.419 -1.515 -1.725 0.00 0.00 +0.266 C BRANCH 31 32 ATOM 32 C LIG 1 -5.679 -0.043 -1.502 0.00 0.00 -0.010 A ATOM 33 C LIG 1 -4.688 0.908 -1.787 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -4.932 2.267 -1.589 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.170 2.691 -1.108 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.163 1.756 -0.823 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.920 0.395 -1.018 0.00 0.00 +0.007 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8