REMARK Name = BDB033294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.843 1.997 0.670 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.406 2.092 0.725 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.387 1.251 -0.580 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.346 2.070 -1.869 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.038 2.709 -2.029 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.120 1.983 -1.340 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.924 0.541 -1.367 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.640 0.118 -0.631 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.797 0.804 -0.128 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.027 1.848 1.761 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.693 2.242 1.771 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.180 2.922 2.820 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -2.995 3.158 3.859 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.279 2.790 3.957 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.770 2.133 2.891 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.578 1.167 0.709 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.798 1.293 -0.183 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.527 1.858 -0.011 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.218 3.073 -0.635 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.194 3.733 -1.384 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -7.465 3.177 -1.510 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -8.394 3.821 -2.229 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.782 1.964 -0.913 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.545 -1.186 0.075 0.00 0.00 -0.290 N ATOM 25 C LIG 1 -7.157 0.026 0.475 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -7.988 0.109 1.379 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -6.989 -2.353 0.884 0.00 0.00 +0.104 C ATOM 28 C LIG 1 -8.344 -2.926 0.471 0.00 0.00 +0.182 C ATOM 29 O LIG 1 -8.105 -4.159 -0.225 0.00 0.00 -0.378 OA ATOM 30 C LIG 1 -6.756 -4.572 0.009 0.00 0.00 +0.162 C ATOM 31 C LIG 1 -6.119 -3.588 0.965 0.00 0.00 +0.053 C ENDBRANCH 24 27 BRANCH 24 33 ATOM 32 C LIG 1 -6.897 -1.821 -2.340 0.00 0.00 +0.028 C ATOM 33 C LIG 1 -5.931 -1.301 -1.277 0.00 0.00 +0.071 C ATOM 34 C LIG 1 -4.578 -2.006 -1.319 0.00 0.00 +0.028 C ENDBRANCH 24 33 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 35 ATOM 35 C LIG 1 3.434 2.466 -1.806 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 C LIG 1 4.742 1.877 -1.200 0.00 0.00 +0.132 C ATOM 37 O LIG 1 4.563 1.555 0.183 0.00 0.00 -0.374 OA ATOM 38 C LIG 1 5.763 1.121 0.825 0.00 0.00 +0.180 C ATOM 39 C LIG 1 6.348 -0.130 0.151 0.00 0.00 +0.103 C ATOM 40 C LIG 1 6.545 0.130 -1.347 0.00 0.00 +0.025 C ATOM 41 C LIG 1 5.266 0.666 -1.982 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 42 N LIG 1 7.669 -0.520 0.716 0.00 0.00 -0.174 NA ATOM 43 H LIG 1 8.350 0.235 0.648 0.00 0.00 +0.149 HD BRANCH 42 44 ATOM 44 S LIG 1 7.656 -1.051 2.311 0.00 0.00 +0.097 S ATOM 45 O LIG 1 6.509 -1.901 2.502 0.00 0.00 -0.141 OA ATOM 46 O LIG 1 7.904 0.121 3.115 0.00 0.00 -0.141 OA BRANCH 44 47 ATOM 47 N LIG 1 9.027 -1.991 2.292 0.00 0.00 -0.167 NA ATOM 48 C LIG 1 9.003 -3.261 1.542 0.00 0.00 +0.110 C ATOM 49 C LIG 1 10.476 -3.610 1.380 0.00 0.00 +0.018 C ATOM 50 C LIG 1 11.116 -2.247 1.194 0.00 0.00 +0.018 C ATOM 51 C LIG 1 10.358 -1.368 2.182 0.00 0.00 +0.110 C ENDBRANCH 44 47 ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 11