REMARK Name = BDB033363 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.922 -1.971 -0.973 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.575 -0.619 -0.615 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -1.092 -0.984 -0.847 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.343 -1.308 0.456 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.151 -1.405 0.162 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.718 -0.116 -0.278 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.733 0.742 -0.965 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.297 -0.049 -1.770 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.650 -2.215 -1.594 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.764 -2.527 0.541 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.600 -2.887 -0.136 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.109 -4.144 -0.040 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.752 -5.000 0.770 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.844 -4.732 1.498 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.324 -3.481 1.367 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.362 -1.300 0.483 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.229 0.452 -0.858 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.965 -0.917 -0.698 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -6.369 -1.803 -1.708 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.993 -1.314 -2.860 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -7.218 0.052 -3.003 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -7.820 0.508 -4.106 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.842 0.947 -2.012 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.808 1.835 1.107 0.00 0.00 -0.290 N ATOM 25 C LIG 1 -5.843 1.420 0.181 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -4.689 1.845 0.159 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -8.117 0.263 2.506 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -8.127 1.185 1.285 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -9.286 2.178 1.359 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -6.397 2.917 2.025 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 -6.516 4.329 1.440 0.00 0.00 +0.358 C ATOM 32 F LIG 1 -7.820 4.712 1.404 0.00 0.00 -0.208 F ATOM 33 F LIG 1 -6.062 4.397 0.168 0.00 0.00 -0.208 F ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 2.939 -0.303 -1.085 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 4.097 -1.057 -0.373 0.00 0.00 +0.132 C ATOM 36 O LIG 1 5.188 -1.326 -1.272 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 5.958 -0.173 -1.640 0.00 0.00 +0.180 C ATOM 38 C LIG 1 6.590 0.484 -0.407 0.00 0.00 +0.103 C ATOM 39 C LIG 1 5.498 0.826 0.611 0.00 0.00 +0.025 C ATOM 40 C LIG 1 4.602 -0.376 0.904 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 7.537 -0.470 0.242 0.00 0.00 -0.174 NA ATOM 42 H LIG 1 7.204 -1.433 0.146 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 9.140 -0.387 -0.220 0.00 0.00 +0.097 S ATOM 44 O LIG 1 9.187 -0.235 -1.654 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 9.845 -1.445 0.460 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 9.573 1.080 0.488 0.00 0.00 -0.167 NA ATOM 47 C LIG 1 9.506 1.126 1.964 0.00 0.00 +0.133 C BRANCH 46 48 ATOM 48 C LIG 1 10.805 1.717 -0.065 0.00 0.00 +0.138 C BRANCH 48 49 ATOM 49 C LIG 1 12.050 0.825 -0.005 0.00 0.00 +0.173 C BRANCH 49 50 ATOM 50 O LIG 1 13.229 1.597 -0.219 0.00 0.00 -0.394 OA ATOM 51 H LIG 1 13.398 2.106 0.593 0.00 0.00 +0.209 HD ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 15