REMARK Name = BDB059513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.624 -3.515 1.033 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.005 -2.474 0.849 0.00 0.00 +0.251 C ATOM 3 N LIG 1 -0.576 -1.405 0.196 0.00 0.00 -0.308 N ATOM 4 H LIG 1 0.021 -0.679 -0.179 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.386 -2.259 1.273 0.00 0.00 +0.074 A ATOM 6 S LIG 1 2.289 -3.592 1.873 0.00 0.00 -0.088 S ATOM 7 C LIG 1 3.662 -2.634 2.132 0.00 0.00 -0.003 A ATOM 8 C LIG 1 4.945 -3.184 2.664 0.00 0.00 +0.062 C ATOM 9 C LIG 1 5.824 -2.029 3.167 0.00 0.00 +0.113 C ATOM 10 N LIG 1 5.848 -0.897 2.224 0.00 0.00 -0.293 N ATOM 11 C LIG 1 4.546 -0.272 1.931 0.00 0.00 +0.144 C ATOM 12 C LIG 1 7.033 -0.160 2.156 0.00 0.00 +0.247 C ATOM 13 O LIG 1 8.022 -0.389 2.847 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 3.478 -1.313 1.779 0.00 0.00 -0.019 A ATOM 15 C LIG 1 2.149 -1.101 1.289 0.00 0.00 +0.026 A BRANCH 12 16 ATOM 16 C LIG 1 7.130 0.945 1.178 0.00 0.00 +0.040 A ATOM 17 C LIG 1 7.550 2.201 1.618 0.00 0.00 +0.051 A ATOM 18 C LIG 1 7.673 3.230 0.693 0.00 0.00 +0.124 A ATOM 19 F LIG 1 8.066 4.443 1.104 0.00 0.00 -0.205 F ATOM 20 C LIG 1 7.400 3.023 -0.657 0.00 0.00 +0.038 A ATOM 21 C LIG 1 7.005 1.760 -1.099 0.00 0.00 +0.004 A ATOM 22 C LIG 1 6.878 0.715 -0.182 0.00 0.00 +0.013 A ENDBRANCH 12 16 ENDBRANCH 2 5 BRANCH 3 23 ATOM 23 C LIG 1 -1.865 -1.528 -0.462 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 C LIG 1 -2.452 -0.143 -0.752 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 -1.500 0.618 -1.520 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 -2.047 1.289 -1.982 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -3.772 -0.246 -1.543 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 -4.236 1.084 -2.005 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -5.330 0.949 -2.992 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -6.679 0.594 -2.406 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -6.982 0.880 -1.062 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -8.252 0.574 -0.555 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -9.224 0.009 -1.381 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.933 -0.259 -2.716 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.927 1.456 -0.151 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -7.669 0.036 -3.228 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -4.697 1.968 -0.916 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 7