REMARK Name = BDB007441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.289 -1.916 -0.944 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.591 -1.836 0.323 0.00 0.00 +0.066 C ATOM 3 C LIG 1 -1.195 -0.387 0.291 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -2.565 -0.252 0.924 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -2.449 0.408 2.151 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -3.523 0.654 2.984 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -4.777 0.223 2.550 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -4.918 -0.420 1.310 0.00 0.00 +0.142 A ATOM 9 F LIG 1 -6.127 -0.817 0.886 0.00 0.00 -0.204 F ATOM 10 CL LIG 1 -6.152 0.507 3.546 0.00 0.00 -0.081 Cl ATOM 11 N LIG 1 -1.140 0.804 2.354 0.00 0.00 -0.284 N ATOM 12 H LIG 1 -0.801 1.347 3.136 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -3.817 -0.656 0.484 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -0.331 0.457 1.282 0.00 0.00 +0.230 C ATOM 15 O LIG 1 0.857 0.731 1.196 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -1.036 0.059 -1.177 0.00 0.00 +0.075 C ATOM 17 N LIG 1 0.243 -0.573 -1.556 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 0.367 -0.633 -2.567 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 19 ATOM 19 C LIG 1 -1.576 -2.998 0.434 0.00 0.00 -0.039 A ATOM 20 C LIG 1 -2.345 -3.452 -0.652 0.00 0.00 +0.027 A ATOM 21 C LIG 1 -3.249 -4.507 -0.494 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -4.186 -5.021 -1.843 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -3.394 -5.118 0.747 0.00 0.00 +0.142 A ATOM 24 F LIG 1 -4.259 -6.128 0.920 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -2.645 -4.685 1.835 0.00 0.00 +0.040 A ATOM 26 C LIG 1 -1.743 -3.630 1.681 0.00 0.00 +0.007 A ENDBRANCH 2 19 BRANCH 1 29 ATOM 27 N LIG 1 2.507 -1.232 -0.148 0.00 0.00 -0.314 N ATOM 28 H LIG 1 2.017 -0.353 0.023 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 1.739 -2.288 -0.582 0.00 0.00 +0.231 C ATOM 30 O LIG 1 2.135 -3.450 -0.617 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 3.850 -1.411 0.359 0.00 0.00 +0.107 C BRANCH 31 32 ATOM 32 C LIG 1 4.554 -0.079 0.606 0.00 0.00 +0.051 C BRANCH 32 33 ATOM 33 C LIG 1 4.917 0.640 -0.697 0.00 0.00 +0.130 C BRANCH 33 34 ATOM 34 O LIG 1 6.005 -0.055 -1.321 0.00 0.00 -0.390 OA ATOM 35 H LIG 1 6.805 0.320 -0.896 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 5.343 2.110 -0.491 0.00 0.00 +0.112 C BRANCH 36 38 ATOM 37 C LIG 1 6.575 2.550 1.557 0.00 0.00 +0.101 C ATOM 38 N LIG 1 6.675 2.222 0.138 0.00 0.00 -0.317 NA ATOM 39 H LIG 1 7.180 2.984 -0.320 0.00 0.00 +0.122 HD ENDBRANCH 36 38 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 1 29 BRANCH 16 40 ATOM 40 C LIG 1 -0.889 1.560 -1.529 0.00 0.00 +0.026 C BRANCH 40 41 ATOM 41 C LIG 1 -2.143 2.461 -1.728 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -1.674 3.748 -2.451 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -2.775 2.900 -0.402 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -3.203 1.782 -2.608 0.00 0.00 +0.010 C ENDBRANCH 40 41 ENDBRANCH 16 40 TORSDOF 10