REMARK Name = BDB030134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.179 1.702 2.978 0.00 0.00 -0.106 NA ATOM 2 H LIG 1 -0.213 0.833 2.583 0.00 0.00 +0.172 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.358 1.667 4.220 0.00 0.00 +0.262 C ATOM 4 N LIG 1 0.982 1.540 4.244 0.00 0.00 -0.228 N ATOM 5 H LIG 1 0.528 1.844 5.107 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 3.003 1.864 5.245 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 3.402 0.317 0.834 0.00 0.00 +0.004 A ATOM 8 C LIG 1 2.777 0.433 2.084 0.00 0.00 +0.026 A ATOM 9 C LIG 1 3.044 1.528 2.919 0.00 0.00 +0.075 A ATOM 10 C LIG 1 3.963 2.496 2.529 0.00 0.00 +0.154 A ATOM 11 F LIG 1 4.216 3.552 3.318 0.00 0.00 -0.203 F ATOM 12 C LIG 1 4.600 2.381 1.295 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 5.733 3.574 0.781 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 4.322 1.302 0.448 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 3.432 -3.156 -2.712 0.00 0.00 +0.150 C ATOM 16 N LIG 1 3.085 -2.334 -1.581 0.00 0.00 -0.339 N ATOM 17 C LIG 1 3.773 -1.245 -1.126 0.00 0.00 +0.115 A ATOM 18 C LIG 1 3.067 -0.808 -0.024 0.00 0.00 +0.089 A ATOM 19 N LIG 1 1.960 -1.609 0.179 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 2.011 -2.524 -0.762 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 -1.065 2.889 3.002 0.00 0.00 +0.091 S ATOM 22 O LIG 1 -0.525 4.102 2.425 0.00 0.00 -0.150 OA ATOM 23 O LIG 1 -1.668 2.859 4.318 0.00 0.00 -0.150 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.209 2.170 1.837 0.00 0.00 +0.197 A ATOM 25 N LIG 1 -1.984 0.839 1.627 0.00 0.00 -0.212 NA ATOM 26 C LIG 1 -2.703 0.262 0.651 0.00 0.00 +0.121 A ATOM 27 C LIG 1 -3.644 0.970 -0.095 0.00 0.00 +0.043 A ATOM 28 C LIG 1 -3.845 2.331 0.151 0.00 0.00 +0.007 A ATOM 29 C LIG 1 -3.098 2.963 1.136 0.00 0.00 +0.049 A BRANCH 26 30 ATOM 30 N LIG 1 -2.429 -1.088 0.419 0.00 0.00 -0.325 N ATOM 31 H LIG 1 -1.814 -1.341 1.192 0.00 0.00 +0.148 HD BRANCH 30 32 ATOM 32 C LIG 1 -1.675 -1.309 -0.822 0.00 0.00 +0.138 C BRANCH 32 33 ATOM 33 C LIG 1 -2.580 -1.556 -2.004 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -3.561 -2.559 -1.956 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -4.383 -2.802 -3.055 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.229 -2.052 -4.219 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.255 -1.055 -4.282 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -2.433 -0.809 -3.183 0.00 0.00 +0.005 A ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 26 30 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8