REMARK Name = BDB007358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.277 1.053 -0.241 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -0.883 0.097 0.900 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -1.921 -0.991 1.150 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -2.297 -0.984 2.494 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.224 -1.857 3.029 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.813 -2.772 2.156 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -3.475 -2.774 0.794 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -4.058 -3.638 -0.050 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -4.977 -3.885 2.765 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -1.647 0.035 3.161 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -1.767 0.286 4.131 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.536 -1.877 0.278 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -0.830 0.770 2.311 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.174 1.730 2.675 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.579 -0.333 0.549 0.00 0.00 +0.066 C ATOM 16 C LIG 1 1.074 0.738 -0.464 0.00 0.00 +0.150 C ATOM 17 N LIG 1 -0.024 1.722 -0.563 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.007 2.236 -1.438 0.00 0.00 +0.123 HD ENDROOT BRANCH 16 19 ATOM 19 C LIG 1 2.378 1.459 -0.004 0.00 0.00 +0.233 C ATOM 20 N LIG 1 3.602 0.811 -0.180 0.00 0.00 -0.298 N ATOM 21 C LIG 1 3.763 -0.590 -0.576 0.00 0.00 +0.123 C ATOM 22 C LIG 1 5.133 -0.889 -1.212 0.00 0.00 +0.100 C ATOM 23 N LIG 1 6.267 -0.396 -0.416 0.00 0.00 -0.313 NA ATOM 24 H LIG 1 6.251 -0.853 0.496 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 6.101 1.054 -0.211 0.00 0.00 +0.100 C ATOM 26 C LIG 1 4.772 1.417 0.471 0.00 0.00 +0.123 C ATOM 27 O LIG 1 2.344 2.594 0.480 0.00 0.00 -0.274 OA ENDBRANCH 16 19 BRANCH 15 28 ATOM 28 C LIG 1 0.720 -1.778 0.079 0.00 0.00 -0.040 A ATOM 29 C LIG 1 1.098 -2.757 1.015 0.00 0.00 +0.024 A ATOM 30 C LIG 1 1.224 -4.094 0.635 0.00 0.00 +0.041 A ATOM 31 CL LIG 1 1.692 -5.270 1.800 0.00 0.00 -0.084 Cl ATOM 32 C LIG 1 0.973 -4.481 -0.677 0.00 0.00 +0.020 A ATOM 33 C LIG 1 0.587 -3.525 -1.615 0.00 0.00 +0.002 A ATOM 34 C LIG 1 0.458 -2.185 -1.240 0.00 0.00 +0.004 A ENDBRANCH 15 28 BRANCH 1 35 ATOM 35 C LIG 1 -2.401 2.049 0.112 0.00 0.00 +0.026 C BRANCH 35 37 ATOM 36 C LIG 1 -4.027 1.580 -1.791 0.00 0.00 +0.010 C ATOM 37 C LIG 1 -3.211 2.666 -1.066 0.00 0.00 -0.036 C ATOM 38 C LIG 1 -4.200 3.692 -0.472 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -2.322 3.391 -2.086 0.00 0.00 +0.010 C ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 4