REMARK Name = BDB057002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.866 -0.468 -0.123 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.989 -0.414 -1.192 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.509 -1.677 -1.786 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.168 -1.246 -3.092 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -0.641 -0.037 -3.519 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.972 0.655 -2.193 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.117 -1.545 0.432 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.518 -2.465 -0.951 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.123 -1.742 0.049 0.00 0.00 -0.310 N ATOM 10 H LIG 1 0.815 -0.792 0.193 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 0.860 -3.606 -1.256 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.214 -2.251 0.840 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 3.502 -1.584 0.428 0.00 0.00 -0.030 A ATOM 14 C LIG 1 4.175 -2.009 -0.725 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.350 -1.375 -1.136 0.00 0.00 +0.009 A ATOM 16 C LIG 1 5.870 -0.299 -0.405 0.00 0.00 -0.010 A ATOM 17 C LIG 1 5.196 0.126 0.747 0.00 0.00 +0.009 A ATOM 18 C LIG 1 4.019 -0.507 1.158 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 7.103 0.365 -0.822 0.00 0.00 +0.042 A ATOM 20 C LIG 1 8.318 0.500 -0.163 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.679 -0.052 1.169 0.00 0.00 +0.067 C ATOM 22 N LIG 1 9.281 1.225 -0.852 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 8.796 1.619 -2.007 0.00 0.00 +0.156 A ATOM 24 S LIG 1 7.181 1.165 -2.343 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 -1.842 -0.462 -4.157 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -1.599 -0.918 -4.982 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -2.458 0.854 0.447 0.00 0.00 +0.164 C BRANCH 27 29 ATOM 28 C LIG 1 -4.897 0.627 0.152 0.00 0.00 +0.227 C ATOM 29 N LIG 1 -3.785 0.480 0.944 0.00 0.00 -0.303 N ATOM 30 H LIG 1 -3.807 -0.282 1.614 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 -4.945 1.310 -0.862 0.00 0.00 -0.275 OA BRANCH 28 32 ATOM 32 C LIG 1 -6.107 -0.114 0.622 0.00 0.00 +0.105 C ATOM 33 C LIG 1 -5.993 -1.625 0.835 0.00 0.00 +0.025 C ATOM 34 C LIG 1 -6.744 -1.109 -0.349 0.00 0.00 +0.025 C BRANCH 32 36 ATOM 35 C LIG 1 -7.757 1.809 0.864 0.00 0.00 +0.087 C ATOM 36 C LIG 1 -7.038 0.656 1.505 0.00 0.00 +0.145 C ATOM 37 O LIG 1 -7.157 0.369 2.692 0.00 0.00 -0.297 OA ENDBRANCH 32 36 ENDBRANCH 28 32 ENDBRANCH 27 29 BRANCH 27 38 ATOM 38 C LIG 1 -1.586 1.509 1.566 0.00 0.00 -0.011 C ATOM 39 C LIG 1 -0.278 2.070 0.977 0.00 0.00 +0.013 C ATOM 40 C LIG 1 -2.355 2.698 2.186 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -1.231 0.522 2.694 0.00 0.00 +0.013 C ENDBRANCH 27 38 ENDBRANCH 1 27 TORSDOF 10