REMARK Name = BDB033304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.785 0.874 -0.933 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.888 0.116 -2.182 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.760 -0.916 -2.352 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.410 -0.557 -1.442 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.743 -1.286 -1.732 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.402 -0.020 -1.490 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -1.206 0.700 -1.876 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.035 -0.589 0.030 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.421 0.051 0.209 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.658 0.316 -2.053 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.326 1.474 -1.662 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -5.497 1.756 -2.337 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -6.029 0.966 -3.291 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -5.332 -0.143 -3.561 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -4.177 -0.513 -2.987 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -3.887 2.394 -0.748 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -3.649 1.973 0.543 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -4.553 1.272 1.358 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -4.219 0.996 2.692 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -2.982 1.384 3.190 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -2.666 1.105 4.461 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -2.081 2.085 2.400 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -2.425 2.397 1.085 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -5.936 0.975 0.936 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -6.424 -0.350 0.978 0.00 0.00 -0.290 N ATOM 26 O LIG 1 -6.632 1.945 0.634 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -7.879 -0.467 0.774 0.00 0.00 +0.104 C ATOM 28 C LIG 1 -8.651 -1.680 1.275 0.00 0.00 +0.182 C ATOM 29 O LIG 1 -9.913 -1.671 0.582 0.00 0.00 -0.378 OA ATOM 30 C LIG 1 -9.798 -0.778 -0.541 0.00 0.00 +0.162 C ATOM 31 C LIG 1 -8.337 -0.402 -0.671 0.00 0.00 +0.053 C ENDBRANCH 25 27 BRANCH 25 32 ATOM 32 C LIG 1 -5.518 -1.529 1.010 0.00 0.00 +0.071 C ATOM 33 C LIG 1 -5.632 -2.447 -0.208 0.00 0.00 +0.028 C ATOM 34 C LIG 1 -5.616 -2.319 2.317 0.00 0.00 +0.028 C ENDBRANCH 25 32 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 35 ATOM 35 C LIG 1 2.888 1.818 -0.720 0.00 0.00 +0.116 C BRANCH 35 39 ATOM 36 C LIG 1 7.011 1.002 0.366 0.00 0.00 +0.103 C ATOM 37 C LIG 1 6.597 1.973 -0.759 0.00 0.00 +0.180 C ATOM 38 O LIG 1 5.229 2.392 -0.661 0.00 0.00 -0.374 OA ATOM 39 C LIG 1 4.326 1.289 -0.491 0.00 0.00 +0.132 C ATOM 40 C LIG 1 4.545 0.678 0.900 0.00 0.00 +0.034 C ATOM 41 C LIG 1 5.944 0.957 1.460 0.00 0.00 +0.025 C BRANCH 36 42 ATOM 42 N LIG 1 7.196 -0.383 -0.144 0.00 0.00 -0.174 NA ATOM 43 H LIG 1 6.446 -0.700 -0.760 0.00 0.00 +0.149 HD BRANCH 42 44 ATOM 44 S LIG 1 8.648 -0.775 -0.888 0.00 0.00 +0.097 S ATOM 45 O LIG 1 9.155 0.408 -1.538 0.00 0.00 -0.141 OA ATOM 46 O LIG 1 8.368 -1.984 -1.624 0.00 0.00 -0.141 OA BRANCH 44 47 ATOM 47 N LIG 1 9.601 -1.158 0.438 0.00 0.00 -0.170 NA ATOM 48 C LIG 1 9.149 -2.298 1.256 0.00 0.00 +0.132 C BRANCH 47 50 ATOM 49 C LIG 1 11.680 -0.391 1.506 0.00 0.00 +0.022 C ATOM 50 C LIG 1 10.225 -0.063 1.209 0.00 0.00 +0.107 C ENDBRANCH 47 50 ENDBRANCH 44 47 ENDBRANCH 42 44 ENDBRANCH 36 42 ENDBRANCH 35 39 ENDBRANCH 1 35 TORSDOF 12