REMARK Name = BDB033364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.438 -0.907 -1.353 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -2.088 -0.886 -1.005 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -1.389 -2.029 -0.831 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -2.039 -3.183 -1.030 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -3.315 -3.313 -1.411 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -3.984 -2.156 -1.572 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.405 0.355 -0.882 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -0.781 0.940 -2.049 0.00 0.00 +0.115 C ATOM 9 C LIG 1 0.585 0.873 -1.353 0.00 0.00 +0.004 C ATOM 10 C LIG 1 1.324 2.205 -1.269 0.00 0.00 +0.025 C ATOM 11 C LIG 1 2.512 2.085 -0.305 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.997 0.706 -0.117 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 2.954 -0.051 -1.371 0.00 0.00 +0.085 C ATOM 14 C LIG 1 1.516 -0.222 -1.891 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -0.205 0.497 -0.087 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 4.332 0.724 0.519 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 4.883 -0.666 0.948 0.00 0.00 +0.132 C ATOM 18 O LIG 1 5.511 -1.292 -0.185 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 6.897 -1.594 -0.049 0.00 0.00 +0.180 C ATOM 20 C LIG 1 7.704 -0.389 0.451 0.00 0.00 +0.103 C ATOM 21 C LIG 1 7.151 0.121 1.789 0.00 0.00 +0.025 C ATOM 22 C LIG 1 5.827 -0.545 2.155 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 9.130 -0.778 0.586 0.00 0.00 -0.175 NA ATOM 24 H LIG 1 9.326 -1.328 1.423 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 S LIG 1 10.270 0.421 0.419 0.00 0.00 +0.092 S ATOM 26 O LIG 1 9.838 1.604 1.112 0.00 0.00 -0.142 OA ATOM 27 O LIG 1 11.561 -0.181 0.615 0.00 0.00 -0.142 OA BRANCH 25 28 ATOM 28 N LIG 1 10.109 0.688 -1.212 0.00 0.00 -0.193 NA ATOM 29 H LIG 1 10.556 1.572 -1.458 0.00 0.00 +0.145 HD ATOM 30 H LIG 1 10.541 -0.087 -1.715 0.00 0.00 +0.145 HD ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 31 ATOM 31 O LIG 1 -4.257 0.175 -1.554 0.00 0.00 -0.450 OA BRANCH 31 33 ATOM 32 C LIG 1 -4.562 0.982 0.750 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -4.243 1.170 -0.604 0.00 0.00 +0.141 A ATOM 34 C LIG 1 -3.968 2.461 -1.071 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -3.937 3.537 -0.183 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -4.199 3.322 1.167 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -4.167 4.357 2.015 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -4.514 2.057 1.644 0.00 0.00 +0.055 A BRANCH 32 40 ATOM 39 N LIG 1 -6.271 -0.785 1.073 0.00 0.00 -0.290 N ATOM 40 C LIG 1 -4.973 -0.319 1.301 0.00 0.00 +0.251 C ATOM 41 O LIG 1 -4.158 -0.933 1.985 0.00 0.00 -0.270 OA BRANCH 39 43 ATOM 42 C LIG 1 -8.274 0.645 1.398 0.00 0.00 +0.028 C ATOM 43 C LIG 1 -7.333 -0.015 0.388 0.00 0.00 +0.070 C ATOM 44 C LIG 1 -8.104 -0.856 -0.631 0.00 0.00 +0.028 C ENDBRANCH 39 43 BRANCH 39 45 ATOM 45 C LIG 1 -6.636 -2.027 1.784 0.00 0.00 +0.180 C BRANCH 45 46 ATOM 46 C LIG 1 -6.021 -3.297 1.200 0.00 0.00 +0.358 C ATOM 47 F LIG 1 -6.399 -4.362 1.960 0.00 0.00 -0.208 F ATOM 48 F LIG 1 -6.540 -3.519 -0.039 0.00 0.00 -0.208 F ENDBRANCH 45 46 ENDBRANCH 39 45 ENDBRANCH 32 40 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 12