REMARK Name = BDB033201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.971 1.442 0.118 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.802 2.235 -0.210 0.00 0.00 +0.115 C ATOM 3 C LIG 1 0.058 1.203 0.542 0.00 0.00 +0.004 C ATOM 4 C LIG 1 1.106 1.794 1.483 0.00 0.00 +0.025 C ATOM 5 C LIG 1 2.305 2.292 0.675 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.886 1.208 -0.132 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.895 0.633 -1.055 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.675 0.092 -0.309 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.263 0.831 1.235 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.353 1.752 -0.318 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.202 2.102 0.378 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.198 3.114 1.277 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.350 3.770 1.466 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.502 3.541 0.830 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.466 2.527 -0.056 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.496 0.812 -1.304 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -4.094 -1.315 -0.142 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -3.861 -0.399 -1.176 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.016 -0.754 -2.235 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -2.361 -1.986 -2.226 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -2.558 -2.860 -1.163 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -1.915 -4.034 -1.152 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -3.415 -2.540 -0.120 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.376 -1.209 0.846 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -4.990 -1.048 0.996 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -4.443 -0.765 2.059 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.202 -1.017 2.057 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.389 -1.974 2.166 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -7.663 0.437 2.182 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -7.123 -2.874 -0.861 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -7.040 -1.413 -0.448 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 4.085 1.639 -0.877 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 5.269 2.165 -0.014 0.00 0.00 +0.132 C ATOM 34 O LIG 1 5.568 1.342 1.119 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 5.979 0.014 0.790 0.00 0.00 +0.180 C ATOM 36 C LIG 1 7.074 -0.020 -0.293 0.00 0.00 +0.103 C ATOM 37 C LIG 1 7.647 1.379 -0.524 0.00 0.00 +0.025 C ATOM 38 C LIG 1 6.540 2.378 -0.854 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 8.199 -0.924 0.075 0.00 0.00 -0.175 NA ATOM 40 H LIG 1 8.547 -0.727 1.014 0.00 0.00 +0.149 HD BRANCH 39 41 ATOM 41 S LIG 1 7.858 -2.559 -0.027 0.00 0.00 +0.095 S ATOM 42 O LIG 1 7.405 -2.870 -1.358 0.00 0.00 -0.141 OA ATOM 43 O LIG 1 7.125 -2.933 1.153 0.00 0.00 -0.141 OA BRANCH 41 44 ATOM 44 N LIG 1 9.412 -3.147 0.152 0.00 0.00 -0.183 NA ATOM 45 H LIG 1 9.351 -4.135 0.401 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 10.334 -2.913 -0.970 0.00 0.00 +0.129 C ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11