REMARK Name = BDB007397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.853 1.176 -0.792 0.00 0.00 +0.074 C ATOM 2 C LIG 1 -1.761 0.078 0.277 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.990 -0.806 0.377 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -3.454 -0.815 1.695 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.561 -1.530 2.105 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -5.240 -2.262 1.131 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -4.808 -2.245 -0.204 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -5.473 -2.936 -1.141 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -6.628 -3.176 1.585 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -2.667 0.009 2.477 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.801 0.204 3.459 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.686 -1.510 -0.594 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -1.665 0.613 1.733 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.841 1.390 2.185 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.384 -0.591 -0.021 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.394 0.478 -0.837 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -0.480 1.674 -0.969 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.227 2.307 -0.196 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -0.422 -1.960 -0.691 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -0.647 -2.130 -2.067 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -0.688 -3.410 -2.626 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -0.972 -3.591 -4.312 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -0.508 -4.537 -1.830 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -0.289 -4.385 -0.463 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.248 -3.108 0.102 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 1.723 0.854 -0.152 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.656 -0.167 -0.145 0.00 0.00 -0.314 N ATOM 28 H LIG 1 2.472 -1.014 -0.669 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.940 1.959 0.338 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.973 0.015 0.434 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.901 0.783 -0.508 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 6.329 0.929 0.019 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 6.919 -0.365 0.200 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 7.055 -0.743 -0.688 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 6.426 1.687 1.347 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 7.803 1.810 1.709 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 8.167 0.907 1.624 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 38 ATOM 38 C LIG 1 -2.908 2.290 -0.652 0.00 0.00 +0.020 C BRANCH 38 40 ATOM 39 C LIG 1 -3.734 4.456 0.330 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -2.734 3.315 0.470 0.00 0.00 -0.002 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 10