REMARK Name = BDB030358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.953 -0.935 -1.544 0.00 0.00 -0.004 A ATOM 2 C LIG 1 1.152 0.316 -2.127 0.00 0.00 +0.164 A ATOM 3 F LIG 1 2.268 0.545 -2.836 0.00 0.00 -0.202 F ATOM 4 C LIG 1 0.215 1.342 -1.989 0.00 0.00 +0.180 A ATOM 5 F LIG 1 0.513 2.531 -2.537 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -0.974 1.161 -1.267 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -1.183 -0.116 -0.690 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -0.225 -1.143 -0.816 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.425 -0.380 0.093 0.00 0.00 +0.246 C ATOM 10 N LIG 1 -2.968 -1.646 -0.041 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -2.621 -2.262 -0.764 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -2.917 0.511 0.777 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -4.171 -2.021 0.633 0.00 0.00 +0.076 C ATOM 14 C LIG 1 -4.151 -2.626 2.014 0.00 0.00 +0.008 C ATOM 15 C LIG 1 -2.873 -2.857 2.746 0.00 0.00 +0.009 C ATOM 16 C LIG 1 -4.518 -3.474 0.828 0.00 0.00 +0.027 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 17 ATOM 17 N LIG 1 -1.973 2.154 -1.153 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -2.511 2.077 -0.278 0.00 0.00 +0.152 HD BRANCH 17 19 ATOM 19 C LIG 1 -2.331 3.277 -1.920 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -3.014 4.338 -1.300 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -3.329 4.245 0.002 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -3.381 5.491 -1.990 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -3.061 5.601 -3.338 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -3.595 7.309 -4.392 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -2.387 4.567 -3.985 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -2.026 3.413 -3.277 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 1 27 ATOM 27 C LIG 1 1.996 -2.019 -1.678 0.00 0.00 +0.076 C BRANCH 27 31 ATOM 28 C LIG 1 4.070 -1.814 1.486 0.00 0.00 +0.175 A ATOM 29 C LIG 1 3.489 -1.455 0.274 0.00 0.00 +0.168 A ATOM 30 F LIG 1 3.719 -0.252 -0.271 0.00 0.00 -0.202 F ATOM 31 C LIG 1 2.673 -2.378 -0.381 0.00 0.00 -0.003 A ATOM 32 C LIG 1 2.507 -3.637 0.209 0.00 0.00 +0.026 A ATOM 33 C LIG 1 3.152 -3.908 1.411 0.00 0.00 +0.113 A ATOM 34 N LIG 1 3.936 -3.023 2.066 0.00 0.00 -0.236 NA BRANCH 28 35 ATOM 35 N LIG 1 4.858 -0.928 2.260 0.00 0.00 -0.187 N ATOM 36 H LIG 1 5.319 -1.482 2.982 0.00 0.00 +0.176 HD BRANCH 35 37 ATOM 37 S LIG 1 3.960 0.245 3.053 0.00 0.00 +0.110 S ATOM 38 O LIG 1 2.668 0.430 2.442 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 4.127 -0.012 4.462 0.00 0.00 -0.138 OA BRANCH 37 41 ATOM 40 C LIG 1 4.984 2.037 1.332 0.00 0.00 +0.129 C ATOM 41 N LIG 1 4.913 1.573 2.714 0.00 0.00 -0.180 NA ATOM 42 H LIG 1 5.785 1.565 3.236 0.00 0.00 +0.149 HD ENDBRANCH 37 41 ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 9