REMARK Name = BDB030182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.136 -0.857 -1.118 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -0.108 0.117 -0.772 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.547 -0.438 -0.781 0.00 0.00 +0.262 C ATOM 4 N LIG 1 -1.595 -1.293 -1.306 0.00 0.00 -0.228 N ATOM 5 H LIG 1 -1.745 -2.306 -1.309 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 -2.264 0.712 -0.448 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 -6.231 -0.503 0.088 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.903 -0.084 -0.088 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -3.933 -0.952 -0.620 0.00 0.00 +0.075 A ATOM 10 C LIG 1 -4.302 -2.249 -0.974 0.00 0.00 +0.154 A ATOM 11 F LIG 1 -3.391 -3.098 -1.478 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -5.618 -2.676 -0.806 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 -6.076 -4.277 -1.247 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.577 -1.811 -0.280 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 -8.667 3.330 2.096 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -8.325 2.057 1.517 0.00 0.00 -0.339 N ATOM 17 C LIG 1 -7.082 1.658 1.111 0.00 0.00 +0.115 A ATOM 18 C LIG 1 -7.253 0.375 0.635 0.00 0.00 +0.089 A ATOM 19 N LIG 1 -8.575 0.000 0.749 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 -9.192 1.031 1.281 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 0.737 -1.857 -0.040 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.162 -3.183 -0.147 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.794 -1.161 1.225 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 2.355 -1.870 -0.815 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 3.065 -0.508 -0.809 0.00 0.00 +0.012 C ATOM 26 C LIG 1 4.039 -0.429 -2.002 0.00 0.00 +0.007 C ATOM 27 C LIG 1 5.091 0.651 -1.780 0.00 0.00 +0.019 C ATOM 28 C LIG 1 6.013 0.298 -0.596 0.00 0.00 +0.054 C ATOM 29 C LIG 1 5.273 -0.529 0.474 0.00 0.00 +0.019 C ATOM 30 C LIG 1 3.779 -0.220 0.531 0.00 0.00 +0.007 C BRANCH 28 31 ATOM 31 N LIG 1 6.538 1.567 -0.070 0.00 0.00 -0.306 NA ATOM 32 H LIG 1 6.001 1.848 0.753 0.00 0.00 +0.122 HD BRANCH 31 33 ATOM 33 C LIG 1 7.977 1.498 0.294 0.00 0.00 +0.195 C BRANCH 33 34 ATOM 34 C LIG 1 8.425 0.588 1.453 0.00 0.00 +0.402 C ATOM 35 F LIG 1 7.719 0.850 2.576 0.00 0.00 -0.169 F ATOM 36 F LIG 1 9.733 0.782 1.736 0.00 0.00 -0.169 F ATOM 37 F LIG 1 8.262 -0.720 1.154 0.00 0.00 -0.169 F ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 9