REMARK Name = BDB054619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.155 -0.278 1.854 0.00 0.00 -0.005 A ATOM 2 C LIG 1 -1.637 -0.458 0.551 0.00 0.00 +0.137 A ATOM 3 C LIG 1 -2.428 0.518 -0.064 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -2.789 1.674 0.629 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -2.333 1.855 1.935 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.521 0.888 2.541 0.00 0.00 +0.011 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.266 -1.298 2.520 0.00 0.00 +0.040 C BRANCH 7 8 ATOM 8 C LIG 1 1.177 -1.307 2.005 0.00 0.00 +0.024 C BRANCH 8 9 ATOM 9 C LIG 1 1.925 -0.009 2.306 0.00 0.00 +0.108 C BRANCH 9 11 ATOM 10 C LIG 1 3.845 0.040 0.758 0.00 0.00 +0.400 C ATOM 11 N LIG 1 3.334 -0.130 2.008 0.00 0.00 -0.281 N ATOM 12 H LIG 1 3.978 -0.487 2.700 0.00 0.00 +0.152 HD ATOM 13 O LIG 1 3.213 0.378 -0.231 0.00 0.00 -0.226 OA BRANCH 10 14 ATOM 14 O LIG 1 5.171 -0.236 0.785 0.00 0.00 -0.450 OA BRANCH 14 15 ATOM 15 C LIG 1 5.824 -0.096 -0.485 0.00 0.00 +0.234 C BRANCH 15 16 ATOM 16 C LIG 1 7.296 -0.449 -0.297 0.00 0.00 +0.041 C BRANCH 16 18 ATOM 17 C LIG 1 8.206 0.939 -2.232 0.00 0.00 +0.004 C ATOM 18 C LIG 1 8.099 -0.439 -1.597 0.00 0.00 -0.000 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 O LIG 1 -1.253 -1.569 -0.164 0.00 0.00 -0.436 OA BRANCH 19 20 ATOM 20 C LIG 1 -2.240 -2.511 -0.433 0.00 0.00 +0.239 A ATOM 21 C LIG 1 -1.979 -3.455 -1.423 0.00 0.00 +0.103 A ATOM 22 CL LIG 1 -0.516 -3.469 -2.330 0.00 0.00 -0.078 Cl ATOM 23 C LIG 1 -2.947 -4.423 -1.685 0.00 0.00 +0.039 A ATOM 24 C LIG 1 -4.138 -4.435 -0.948 0.00 0.00 +0.074 A ATOM 25 C LIG 1 -4.305 -3.456 0.021 0.00 0.00 +0.127 A ATOM 26 N LIG 1 -3.384 -2.506 0.301 0.00 0.00 -0.219 NA BRANCH 24 27 ATOM 27 C LIG 1 -5.225 -5.433 -1.200 0.00 0.00 +0.419 C ATOM 28 F LIG 1 -6.177 -4.957 -2.048 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -5.882 -5.801 -0.066 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -4.770 -6.588 -1.758 0.00 0.00 -0.166 F ENDBRANCH 24 27 ENDBRANCH 19 20 ENDBRANCH 2 19 BRANCH 4 31 ATOM 31 O LIG 1 -3.578 2.541 -0.076 0.00 0.00 -0.490 OA BRANCH 31 32 ATOM 32 C LIG 1 -4.015 3.724 0.600 0.00 0.00 +0.257 C BRANCH 32 33 ATOM 33 C LIG 1 -4.910 4.526 -0.345 0.00 0.00 +0.200 C BRANCH 33 34 ATOM 34 O LIG 1 -4.102 5.202 -1.314 0.00 0.00 -0.380 OA ATOM 35 C LIG 1 -4.894 5.894 -2.268 0.00 0.00 +0.194 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 15