REMARK Name = BDB031364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.172 -3.010 3.498 0.00 0.00 +0.003 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.221 -3.333 2.426 0.00 0.00 +0.019 C BRANCH 2 3 ATOM 3 C LIG 1 -4.014 -2.117 1.931 0.00 0.00 +0.104 C BRANCH 3 5 ATOM 4 C LIG 1 -2.649 -1.208 0.086 0.00 0.00 +0.215 C ATOM 5 N LIG 1 -3.199 -1.076 1.344 0.00 0.00 -0.315 N ATOM 6 H LIG 1 -2.810 -0.374 1.964 0.00 0.00 +0.149 HD ATOM 7 O LIG 1 -2.893 -2.148 -0.663 0.00 0.00 -0.276 OA BRANCH 4 8 ATOM 8 C LIG 1 -1.679 -0.112 -0.281 0.00 0.00 +0.130 C BRANCH 8 16 ATOM 9 C LIG 1 -7.968 -2.160 -1.213 0.00 0.00 +0.052 C ATOM 10 C LIG 1 -6.781 -1.289 -1.470 0.00 0.00 -0.008 A ATOM 11 C LIG 1 -6.280 -0.256 -0.692 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -6.870 0.128 0.634 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.120 0.380 -1.320 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -4.465 1.602 -0.845 0.00 0.00 +0.076 C ATOM 15 N LIG 1 -3.199 1.795 -0.819 0.00 0.00 -0.271 NA ATOM 16 C LIG 1 -2.172 0.890 -1.314 0.00 0.00 +0.183 C ATOM 17 C LIG 1 -2.380 0.368 -2.690 0.00 0.00 +0.163 A ATOM 18 N LIG 1 -3.548 -0.203 -3.170 0.00 0.00 -0.275 N ATOM 19 C LIG 1 -3.207 -0.594 -4.466 0.00 0.00 +0.135 A ATOM 20 C LIG 1 -4.100 -1.206 -5.479 0.00 0.00 +0.088 C ATOM 21 N LIG 1 -1.954 -0.270 -4.716 0.00 0.00 -0.134 NA ATOM 22 N LIG 1 -1.440 0.331 -3.613 0.00 0.00 -0.132 NA ATOM 23 C LIG 1 -4.734 -0.342 -2.437 0.00 0.00 +0.097 A ATOM 24 S LIG 1 -5.835 -1.555 -2.856 0.00 0.00 -0.075 S BRANCH 14 25 ATOM 25 C LIG 1 -5.330 2.732 -0.383 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -4.925 3.500 0.718 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -5.714 4.566 1.157 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -6.898 4.873 0.487 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -7.872 6.183 1.031 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -7.297 4.130 -0.624 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -6.510 3.061 -1.065 0.00 0.00 +0.011 A ENDBRANCH 14 25 ENDBRANCH 8 16 ENDBRANCH 4 8 ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 32 ATOM 32 C LIG 1 -0.815 -2.642 2.896 0.00 0.00 +0.019 C BRANCH 32 33 ATOM 33 C LIG 1 0.167 -2.120 3.942 0.00 0.00 +0.104 C BRANCH 33 34 ATOM 34 N LIG 1 1.310 -1.494 3.302 0.00 0.00 -0.311 N ATOM 35 H LIG 1 2.011 -2.107 2.911 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 1.207 -0.214 2.791 0.00 0.00 +0.244 C ATOM 37 O LIG 1 0.216 0.493 2.939 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 2.333 0.254 1.941 0.00 0.00 +0.042 A ATOM 39 C LIG 1 3.674 -0.030 2.187 0.00 0.00 -0.012 A ATOM 40 C LIG 1 4.296 -0.777 3.330 0.00 0.00 +0.057 C ATOM 41 C LIG 1 5.780 -0.447 3.153 0.00 0.00 +0.120 C ATOM 42 N LIG 1 5.934 0.011 1.770 0.00 0.00 -0.255 N ATOM 43 C LIG 1 7.194 0.139 1.208 0.00 0.00 +0.311 C ATOM 44 N LIG 1 7.199 0.229 -0.165 0.00 0.00 -0.269 N ATOM 45 H LIG 1 6.363 -0.131 -0.600 0.00 0.00 +0.156 HD ATOM 46 O LIG 1 8.202 0.090 1.910 0.00 0.00 -0.252 OA ATOM 47 C LIG 1 4.670 0.416 1.304 0.00 0.00 +0.042 A ATOM 48 C LIG 1 4.354 1.206 0.207 0.00 0.00 +0.024 A ATOM 49 C LIG 1 3.016 1.521 -0.029 0.00 0.00 +0.003 A ATOM 50 C LIG 1 2.015 1.049 0.830 0.00 0.00 +0.013 A BRANCH 44 51 ATOM 51 C LIG 1 8.297 0.462 -1.017 0.00 0.00 +0.037 A ATOM 52 C LIG 1 8.079 0.276 -2.393 0.00 0.00 +0.051 A ATOM 53 C LIG 1 9.139 0.511 -3.236 0.00 0.00 +0.069 A ATOM 54 C LIG 1 10.384 0.921 -2.768 0.00 0.00 +0.067 A ATOM 55 N LIG 1 11.227 1.067 -3.863 0.00 0.00 -0.306 N ATOM 56 H LIG 1 12.194 1.349 -3.858 0.00 0.00 +0.170 HD ATOM 57 C LIG 1 10.514 0.748 -5.027 0.00 0.00 +0.325 A ATOM 58 O LIG 1 10.937 0.763 -6.169 0.00 0.00 -0.247 OA ATOM 59 C LIG 1 10.630 1.124 -1.434 0.00 0.00 +0.029 A ATOM 60 N LIG 1 9.214 0.408 -4.621 0.00 0.00 -0.306 N ATOM 61 H LIG 1 8.485 0.136 -5.260 0.00 0.00 +0.170 HD ATOM 62 C LIG 1 9.563 0.893 -0.552 0.00 0.00 +0.025 A ENDBRANCH 44 51 ENDBRANCH 36 38 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 11