REMARK Name = BDB007349 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.125 -0.417 0.459 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.329 0.949 -0.222 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.753 1.232 -0.664 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -2.768 1.555 -2.023 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.921 1.868 -2.716 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -5.119 1.837 -2.002 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -5.130 1.484 -0.643 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -6.287 1.433 0.034 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -6.589 2.217 -2.816 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -1.492 1.460 -2.545 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -1.240 1.594 -3.515 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.950 1.169 0.034 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -0.582 1.047 -1.586 0.00 0.00 +0.230 C ATOM 14 O LIG 1 0.603 0.833 -1.794 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.639 1.960 0.743 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.319 1.081 1.589 0.00 0.00 +0.149 C ATOM 17 N LIG 1 0.187 -0.323 1.115 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 0.943 -0.536 0.454 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -1.576 2.824 1.581 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -2.232 2.349 2.728 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -3.103 3.175 3.442 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.908 2.562 4.833 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.336 4.483 3.029 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.695 4.970 1.893 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.824 4.147 1.174 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 1.795 1.524 1.511 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.340 1.532 0.243 0.00 0.00 -0.313 N ATOM 28 H LIG 1 1.818 1.080 -0.506 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.439 1.827 2.513 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.780 1.506 0.065 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 C LIG 1 4.343 0.084 0.281 0.00 0.00 +0.103 C BRANCH 31 32 ATOM 32 N LIG 1 3.591 -0.974 -0.434 0.00 0.00 -0.298 NA ATOM 33 C LIG 1 3.697 -0.869 -1.901 0.00 0.00 +0.099 C ATOM 34 C LIG 1 5.093 -1.208 -2.482 0.00 0.00 +0.096 C ATOM 35 N LIG 1 5.879 -2.187 -1.707 0.00 0.00 -0.314 NA ATOM 36 H LIG 1 6.422 -1.673 -1.013 0.00 0.00 +0.122 HD ATOM 37 C LIG 1 4.968 -3.078 -0.973 0.00 0.00 +0.096 C ATOM 38 C LIG 1 4.021 -2.325 -0.002 0.00 0.00 +0.099 C ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 39 ATOM 39 C LIG 1 -1.235 -1.639 -0.481 0.00 0.00 +0.026 C BRANCH 39 41 ATOM 40 C LIG 1 -2.730 -3.112 0.969 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -1.412 -3.039 0.179 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -1.471 -4.086 -0.954 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -0.246 -3.405 1.109 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 7