REMARK Name = BDB033308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.819 -2.754 -0.132 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -2.776 -2.964 0.770 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -2.410 -4.211 1.140 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -3.084 -5.235 0.598 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -4.097 -5.141 -0.273 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -4.458 -3.886 -0.603 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.090 -1.859 1.341 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -0.987 -1.980 2.263 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.093 -1.264 1.235 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.735 -0.119 1.818 0.00 0.00 +0.025 C ATOM 11 C LIG 1 1.506 0.591 0.702 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.361 -0.358 -0.025 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 1.563 -1.431 -0.638 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.793 -2.215 0.424 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.418 -0.848 0.562 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.207 0.300 -1.040 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 4.233 1.334 -0.489 0.00 0.00 +0.132 C ATOM 18 O LIG 1 4.924 0.889 0.689 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 5.803 -0.220 0.465 0.00 0.00 +0.180 C ATOM 20 C LIG 1 6.931 0.171 -0.502 0.00 0.00 +0.103 C ATOM 21 C LIG 1 6.326 0.707 -1.805 0.00 0.00 +0.025 C ATOM 22 C LIG 1 5.251 1.768 -1.553 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 7.770 1.196 0.184 0.00 0.00 -0.174 NA ATOM 24 H LIG 1 7.207 2.003 0.464 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 S LIG 1 9.168 1.698 -0.586 0.00 0.00 +0.097 S ATOM 26 O LIG 1 9.807 0.540 -1.160 0.00 0.00 -0.141 OA ATOM 27 O LIG 1 8.814 2.852 -1.374 0.00 0.00 -0.141 OA BRANCH 25 28 ATOM 28 N LIG 1 10.048 2.201 0.756 0.00 0.00 -0.173 NA ATOM 29 C LIG 1 10.472 1.143 1.689 0.00 0.00 +0.132 C ATOM 30 C LIG 1 9.595 3.426 1.432 0.00 0.00 +0.132 C ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 31 ATOM 31 O LIG 1 -4.219 -1.474 -0.422 0.00 0.00 -0.450 OA BRANCH 31 33 ATOM 32 C LIG 1 -5.936 -0.756 -1.928 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -4.633 -1.215 -1.705 0.00 0.00 +0.141 A ATOM 34 C LIG 1 -3.741 -1.328 -2.778 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -4.173 -1.019 -4.070 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -5.485 -0.600 -4.280 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -5.893 -0.314 -5.523 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -6.377 -0.470 -3.223 0.00 0.00 +0.055 A BRANCH 32 40 ATOM 39 N LIG 1 -6.932 0.490 -0.025 0.00 0.00 -0.294 N ATOM 40 C LIG 1 -6.906 -0.661 -0.827 0.00 0.00 +0.251 C ATOM 41 O LIG 1 -7.674 -1.612 -0.702 0.00 0.00 -0.270 OA BRANCH 39 43 ATOM 42 C LIG 1 -9.276 1.206 0.320 0.00 0.00 +0.028 C ATOM 43 C LIG 1 -8.033 0.581 0.961 0.00 0.00 +0.070 C ATOM 44 C LIG 1 -7.668 1.312 2.252 0.00 0.00 +0.028 C ENDBRANCH 39 43 BRANCH 39 45 ATOM 45 C LIG 1 -6.077 1.667 -0.275 0.00 0.00 +0.123 C BRANCH 45 46 ATOM 46 C LIG 1 -4.835 1.706 0.619 0.00 0.00 +0.137 C BRANCH 46 47 ATOM 47 C LIG 1 -3.791 2.547 0.023 0.00 0.00 +0.064 C ATOM 48 N LIG 1 -2.960 3.197 -0.457 0.00 0.00 -0.197 NA ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 39 45 ENDBRANCH 32 40 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 13