REMARK Name = BDB030354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.240 -0.059 0.730 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -1.822 -1.317 0.561 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -1.134 -2.414 0.911 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -3.102 -1.460 0.023 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -3.562 -2.707 -0.162 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -3.864 -0.349 -0.368 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -3.278 0.926 -0.178 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -1.979 1.067 0.351 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -4.022 2.151 -0.581 0.00 0.00 +0.246 C ATOM 10 N LIG 1 -3.915 3.232 0.275 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -3.506 3.098 1.192 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -4.694 2.142 -1.607 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -4.619 4.452 0.035 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -3.927 5.610 -0.629 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -4.293 5.691 0.823 0.00 0.00 +0.024 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 16 ATOM 16 N LIG 1 -5.180 -0.447 -0.873 0.00 0.00 -0.309 N ATOM 17 H LIG 1 -5.423 0.319 -1.515 0.00 0.00 +0.152 HD BRANCH 16 18 ATOM 18 C LIG 1 -6.214 -1.390 -0.730 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -7.223 -1.446 -1.707 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -7.189 -0.584 -2.736 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -8.267 -2.366 -1.648 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -8.315 -3.264 -0.588 0.00 0.00 +0.016 A ATOM 23 I LIG 1 -9.859 -4.648 -0.472 0.00 0.00 -0.044 I ATOM 24 C LIG 1 -7.332 -3.235 0.400 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -6.288 -2.303 0.326 0.00 0.00 +0.027 A ENDBRANCH 16 18 ENDBRANCH 6 16 BRANCH 1 26 ATOM 26 C LIG 1 0.160 0.071 1.278 0.00 0.00 +0.076 C BRANCH 26 30 ATOM 27 C LIG 1 3.025 -1.815 -0.338 0.00 0.00 +0.175 A ATOM 28 C LIG 1 2.038 -1.455 0.576 0.00 0.00 +0.168 A ATOM 29 F LIG 1 1.860 -2.176 1.694 0.00 0.00 -0.202 F ATOM 30 C LIG 1 1.234 -0.348 0.310 0.00 0.00 -0.003 A ATOM 31 C LIG 1 1.471 0.357 -0.877 0.00 0.00 +0.026 A ATOM 32 C LIG 1 2.478 -0.081 -1.730 0.00 0.00 +0.113 A ATOM 33 N LIG 1 3.263 -1.152 -1.486 0.00 0.00 -0.236 NA BRANCH 27 34 ATOM 34 N LIG 1 3.913 -2.894 -0.070 0.00 0.00 -0.187 N ATOM 35 H LIG 1 3.451 -3.593 0.512 0.00 0.00 +0.176 HD BRANCH 34 36 ATOM 36 S LIG 1 5.295 -2.433 0.758 0.00 0.00 +0.111 S ATOM 37 O LIG 1 6.039 -3.644 1.012 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 4.931 -1.535 1.825 0.00 0.00 -0.138 OA BRANCH 36 39 ATOM 39 N LIG 1 6.116 -1.605 -0.440 0.00 0.00 -0.171 NA ATOM 40 H LIG 1 6.313 -2.280 -1.180 0.00 0.00 +0.150 HD BRANCH 39 42 ATOM 41 C LIG 1 7.870 -0.354 -1.612 0.00 0.00 +0.029 C ATOM 42 C LIG 1 7.223 -0.607 -0.246 0.00 0.00 +0.038 C ATOM 43 C LIG 1 8.250 -0.884 0.889 0.00 0.00 +0.023 C ATOM 44 C LIG 1 8.225 0.620 1.220 0.00 0.00 +0.004 C ATOM 45 C LIG 1 6.866 0.710 0.500 0.00 0.00 +0.023 C ENDBRANCH 39 42 ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 27 34 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 10