REMARK Name = BDB022793 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.698 -2.945 0.585 0.00 0.00 +0.014 C ATOM 2 C LIG 1 -0.424 -1.647 -0.200 0.00 0.00 -0.001 C ATOM 3 C LIG 1 -1.106 -1.639 -1.588 0.00 0.00 +0.151 C ATOM 4 C LIG 1 -2.583 -1.284 -1.332 0.00 0.00 +0.166 C ATOM 5 C LIG 1 -2.590 -0.528 0.012 0.00 0.00 +0.119 C ATOM 6 C LIG 1 -1.115 -0.437 0.460 0.00 0.00 +0.037 C ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -3.329 0.727 -0.068 0.00 0.00 -0.339 N ATOM 8 C LIG 1 -4.699 0.836 0.106 0.00 0.00 +0.090 A ATOM 9 C LIG 1 -5.036 2.192 0.005 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -6.382 2.591 0.175 0.00 0.00 +0.126 A ATOM 11 N LIG 1 -7.333 1.659 0.414 0.00 0.00 -0.237 NA ATOM 12 C LIG 1 -6.979 0.356 0.489 0.00 0.00 +0.153 A ATOM 13 C LIG 1 -3.828 2.886 -0.284 0.00 0.00 +0.031 A ATOM 14 C LIG 1 -5.688 -0.117 0.341 0.00 0.00 +0.165 A ATOM 15 F LIG 1 -5.422 -1.428 0.391 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -2.811 1.962 -0.359 0.00 0.00 +0.087 A BRANCH 10 17 ATOM 17 N LIG 1 -6.807 3.907 0.083 0.00 0.00 -0.343 N ATOM 18 H LIG 1 -7.812 3.943 -0.040 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 -6.257 4.489 -0.532 0.00 0.00 +0.144 HD ENDBRANCH 10 17 ENDBRANCH 5 7 BRANCH 3 20 ATOM 20 O LIG 1 -0.967 -2.871 -2.276 0.00 0.00 -0.389 OA ATOM 21 H LIG 1 -1.799 -3.360 -2.100 0.00 0.00 +0.210 HD ENDBRANCH 3 20 BRANCH 4 22 ATOM 22 O LIG 1 -3.347 -2.499 -1.255 0.00 0.00 -0.387 OA ATOM 23 H LIG 1 -4.256 -2.256 -0.989 0.00 0.00 +0.210 HD ENDBRANCH 4 22 BRANCH 2 24 ATOM 24 C LIG 1 1.103 -1.436 -0.363 0.00 0.00 +0.014 C BRANCH 24 25 ATOM 25 C LIG 1 1.882 -1.310 0.952 0.00 0.00 +0.036 C BRANCH 25 26 ATOM 26 C LIG 1 3.332 -0.972 0.703 0.00 0.00 -0.043 A ATOM 27 C LIG 1 3.761 0.367 0.701 0.00 0.00 +0.032 A ATOM 28 C LIG 1 5.084 0.724 0.459 0.00 0.00 +0.076 A ATOM 29 C LIG 1 6.016 -0.299 0.207 0.00 0.00 +0.036 A ATOM 30 C LIG 1 7.346 0.070 -0.031 0.00 0.00 +0.016 A ATOM 31 C LIG 1 7.697 1.415 -0.012 0.00 0.00 +0.044 A ATOM 32 C LIG 1 6.710 2.353 0.235 0.00 0.00 +0.117 A ATOM 33 C LIG 1 5.590 -1.635 0.202 0.00 0.00 +0.133 A ATOM 34 F LIG 1 6.470 -2.619 -0.041 0.00 0.00 -0.205 F ATOM 35 N LIG 1 5.429 2.025 0.472 0.00 0.00 -0.232 NA ATOM 36 C LIG 1 4.264 -1.976 0.444 0.00 0.00 +0.042 A BRANCH 32 37 ATOM 37 N LIG 1 7.023 3.709 0.283 0.00 0.00 -0.343 N ATOM 38 H LIG 1 6.150 4.210 0.433 0.00 0.00 +0.144 HD ATOM 39 H LIG 1 7.494 4.015 -0.560 0.00 0.00 +0.144 HD ENDBRANCH 32 37 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 8