REMARK Name = BDB007332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.296 -0.782 -0.425 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.764 0.689 -0.415 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -3.191 0.995 -0.017 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -3.777 1.821 -0.982 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -5.066 2.304 -0.883 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -5.802 1.927 0.241 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -5.240 1.079 1.209 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -5.957 0.702 2.278 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -7.418 2.497 0.416 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -2.900 2.015 -2.034 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.099 2.521 -2.886 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.934 0.600 1.086 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -1.718 1.318 -1.840 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.798 1.253 -2.640 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.662 1.439 0.413 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.527 0.455 0.444 0.00 0.00 +0.149 C ATOM 17 N LIG 1 0.193 -0.656 -0.491 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 0.419 -0.329 -1.443 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -1.052 1.940 1.800 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -1.194 1.088 2.908 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -1.577 1.597 4.151 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -1.758 0.528 5.487 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -1.823 2.956 4.315 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.685 3.815 3.227 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.304 3.311 1.981 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 1.868 1.097 0.035 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.826 0.152 -0.290 0.00 0.00 -0.314 N ATOM 28 H LIG 1 2.448 -0.769 -0.503 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.081 2.303 0.049 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.096 0.539 -0.864 0.00 0.00 +0.108 C BRANCH 30 31 ATOM 31 C LIG 1 5.141 -0.560 -0.702 0.00 0.00 +0.011 C ATOM 32 C LIG 1 5.513 -0.830 0.760 0.00 0.00 +0.039 C ATOM 33 C LIG 1 6.892 -1.454 0.646 0.00 0.00 +0.143 C ATOM 34 C LIG 1 7.571 -0.563 -0.394 0.00 0.00 +0.143 C ATOM 35 C LIG 1 6.472 -0.226 -1.401 0.00 0.00 +0.039 C BRANCH 33 36 ATOM 36 O LIG 1 7.601 -1.427 1.874 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 7.066 -1.911 2.528 0.00 0.00 +0.210 HD ENDBRANCH 33 36 BRANCH 34 38 ATOM 38 O LIG 1 8.656 -1.232 -1.017 0.00 0.00 -0.389 OA ATOM 39 H LIG 1 9.258 -1.489 -0.293 0.00 0.00 +0.210 HD ENDBRANCH 34 38 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 40 ATOM 40 C LIG 1 -1.698 -1.734 -1.581 0.00 0.00 +0.026 C BRANCH 40 42 ATOM 41 C LIG 1 -4.234 -1.607 -1.991 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.058 -2.491 -1.560 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -3.350 -3.112 -0.186 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -2.959 -3.642 -2.592 0.00 0.00 +0.010 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 8