REMARK Name = BDB040821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.771 0.948 -1.101 0.00 0.00 -0.323 N ATOM 2 C LIG 1 0.476 0.916 -0.378 0.00 0.00 +0.132 C ATOM 3 C LIG 1 1.087 1.742 -1.540 0.00 0.00 +0.065 C ATOM 4 C LIG 1 1.973 2.928 -1.203 0.00 0.00 +0.035 C ATOM 5 C LIG 1 -0.390 2.128 -1.833 0.00 0.00 +0.132 C ENDROOT BRANCH 1 12 ATOM 6 C LIG 1 -2.278 -0.245 0.469 0.00 0.00 +0.176 A ATOM 7 C LIG 1 -3.581 -0.510 0.918 0.00 0.00 +0.170 A ATOM 8 F LIG 1 -3.764 -1.303 1.987 0.00 0.00 -0.201 F ATOM 9 C LIG 1 -4.702 0.047 0.295 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -4.490 0.905 -0.790 0.00 0.00 +0.009 A ATOM 11 C LIG 1 -3.192 1.187 -1.233 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -2.061 0.636 -0.606 0.00 0.00 +0.075 A BRANCH 9 13 ATOM 13 C LIG 1 -6.091 -0.257 0.824 0.00 0.00 +0.109 C ATOM 14 C LIG 1 -7.077 -0.687 -0.262 0.00 0.00 +0.227 C ATOM 15 O LIG 1 -6.751 -1.271 -1.293 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 -8.406 -0.434 -0.012 0.00 0.00 -0.256 N ATOM 17 H LIG 1 -9.053 -0.733 -0.728 0.00 0.00 +0.157 HD ATOM 18 C LIG 1 -8.962 0.195 1.073 0.00 0.00 +0.219 C ATOM 19 O LIG 1 -10.176 0.355 1.161 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -8.010 0.617 2.165 0.00 0.00 +0.097 C ATOM 21 C LIG 1 -6.640 0.948 1.595 0.00 0.00 +0.027 C ENDBRANCH 9 13 BRANCH 6 23 ATOM 22 C LIG 1 -1.190 -2.221 1.003 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -1.199 -0.798 1.119 0.00 0.00 -0.490 OA ENDBRANCH 6 23 ENDBRANCH 1 12 BRANCH 3 24 ATOM 24 N LIG 1 1.642 0.920 -2.605 0.00 0.00 -0.289 N ATOM 25 H LIG 1 0.917 0.494 -3.179 0.00 0.00 +0.151 HD BRANCH 24 26 ATOM 26 C LIG 1 2.712 0.110 -2.475 0.00 0.00 +0.309 A ATOM 27 O LIG 1 3.566 0.313 -1.429 0.00 0.00 -0.405 OA ATOM 28 C LIG 1 4.487 -0.683 -1.617 0.00 0.00 +0.250 A ATOM 29 N LIG 1 4.219 -1.427 -2.671 0.00 0.00 -0.106 NA ATOM 30 N LIG 1 3.065 -0.910 -3.225 0.00 0.00 -0.092 NA BRANCH 28 31 ATOM 31 C LIG 1 5.582 -0.774 -0.660 0.00 0.00 +0.039 A ATOM 32 C LIG 1 5.710 0.120 0.411 0.00 0.00 +0.017 A ATOM 33 C LIG 1 6.774 0.003 1.312 0.00 0.00 +0.047 A ATOM 34 C LIG 1 7.731 -1.005 1.166 0.00 0.00 +0.130 A ATOM 35 C LIG 1 7.614 -1.898 0.102 0.00 0.00 +0.047 A ATOM 36 C LIG 1 6.547 -1.782 -0.800 0.00 0.00 +0.017 A BRANCH 34 37 ATOM 37 O LIG 1 8.710 -0.997 2.116 0.00 0.00 -0.406 OA BRANCH 37 38 ATOM 38 C LIG 1 9.708 -2.001 2.049 0.00 0.00 +0.575 C ATOM 39 F LIG 1 10.409 -1.916 0.898 0.00 0.00 -0.133 F ATOM 40 F LIG 1 10.567 -1.828 3.079 0.00 0.00 -0.133 F ATOM 41 F LIG 1 9.166 -3.234 2.157 0.00 0.00 -0.133 F ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 28 31 ENDBRANCH 24 26 ENDBRANCH 3 24 TORSDOF 8