REMARK Name = BDB041419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.839 -0.233 -0.574 0.00 0.00 -0.019 A ATOM 2 C LIG 1 0.844 0.291 -1.891 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.189 1.109 -2.361 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.027 1.514 -3.721 0.00 0.00 +0.016 A ATOM 5 C LIG 1 1.192 1.015 -4.250 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.260 1.415 -1.486 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -1.302 0.925 -0.171 0.00 0.00 -0.039 A ATOM 8 S LIG 1 2.036 0.058 -3.127 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.257 0.104 0.256 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.926 -1.131 -0.007 0.00 0.00 +0.121 C BRANCH 10 20 ATOM 11 C LIG 1 4.656 0.495 -0.006 0.00 0.00 +0.187 C ATOM 12 O LIG 1 5.698 -0.179 0.729 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 5.580 -1.535 0.624 0.00 0.00 +0.144 A ATOM 14 C LIG 1 4.491 -2.245 1.130 0.00 0.00 +0.100 A ATOM 15 N LIG 1 4.377 -3.593 0.991 0.00 0.00 -0.219 NA ATOM 16 C LIG 1 5.389 -4.234 0.370 0.00 0.00 +0.214 A ATOM 17 C LIG 1 6.520 -3.607 -0.123 0.00 0.00 +0.063 A ATOM 18 F LIG 1 5.286 -5.564 0.232 0.00 0.00 -0.184 F ATOM 19 C LIG 1 3.392 -1.541 1.899 0.00 0.00 +0.144 C ATOM 20 N LIG 1 2.603 -0.539 1.159 0.00 0.00 -0.289 NA ATOM 21 C LIG 1 6.618 -2.228 0.012 0.00 0.00 +0.052 A ATOM 22 C LIG 1 3.389 0.673 0.862 0.00 0.00 +0.129 C BRANCH 11 24 ATOM 23 C LIG 1 5.665 2.771 0.670 0.00 0.00 +0.007 C ATOM 24 C LIG 1 5.229 1.851 -0.463 0.00 0.00 +0.042 C ENDBRANCH 11 24 ENDBRANCH 10 20 ENDBRANCH 1 10 BRANCH 7 25 ATOM 25 C LIG 1 -2.497 1.290 0.718 0.00 0.00 +0.060 C BRANCH 25 26 ATOM 26 C LIG 1 -3.736 0.451 0.360 0.00 0.00 -0.034 A ATOM 27 C LIG 1 -4.918 1.044 -0.170 0.00 0.00 -0.017 A ATOM 28 C LIG 1 -5.037 2.522 -0.417 0.00 0.00 +0.046 C ATOM 29 C LIG 1 -6.003 0.185 -0.463 0.00 0.00 +0.116 A ATOM 30 N LIG 1 -7.244 0.475 -0.974 0.00 0.00 -0.129 NA ATOM 31 N LIG 1 -7.927 -0.657 -1.077 0.00 0.00 -0.065 NA ATOM 32 N LIG 1 -7.132 -1.647 -0.634 0.00 0.00 -0.247 N ATOM 33 C LIG 1 -7.627 -2.997 -0.631 0.00 0.00 +0.175 C ATOM 34 C LIG 1 -5.907 -1.182 -0.238 0.00 0.00 +0.089 A ATOM 35 C LIG 1 -4.764 -1.789 0.275 0.00 0.00 +0.030 A ATOM 36 C LIG 1 -3.688 -0.946 0.566 0.00 0.00 +0.007 A ENDBRANCH 25 26 BRANCH 25 37 ATOM 37 C LIG 1 -2.191 1.243 2.227 0.00 0.00 +0.133 C BRANCH 37 38 ATOM 38 C LIG 1 -3.287 1.858 3.047 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -3.974 1.284 3.875 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -3.437 3.178 2.829 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -4.162 3.434 3.438 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 25 37 ENDBRANCH 7 25 TORSDOF 8