REMARK Name = BDB033365 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.872 -1.169 1.706 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.117 0.141 1.175 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.668 0.504 1.585 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.398 0.289 0.496 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.720 1.615 -0.190 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.204 2.647 0.736 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.852 2.419 2.140 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.574 1.882 2.252 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.801 -0.704 2.546 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.051 -2.259 1.452 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.841 -2.108 2.123 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.532 -2.887 3.185 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.454 -3.777 3.582 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.657 -3.970 3.028 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.934 -3.189 1.967 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.376 -1.477 0.375 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.868 -2.034 -1.416 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.616 -2.156 -0.799 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.607 -2.902 -1.416 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.874 -3.557 -2.621 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.138 -3.455 -3.200 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -5.386 -4.093 -4.352 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.146 -2.703 -2.608 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.898 0.120 -0.765 0.00 0.00 -0.290 N ATOM 25 C LIG 1 -6.941 -1.276 -0.758 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -7.819 -1.934 -0.206 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -6.741 1.444 -2.855 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -5.995 0.919 -1.625 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -5.304 2.053 -0.868 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -7.929 0.810 0.036 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 -7.571 0.950 1.517 0.00 0.00 +0.358 C ATOM 32 F LIG 1 -8.425 1.831 2.101 0.00 0.00 -0.208 F ATOM 33 F LIG 1 -7.717 -0.225 2.175 0.00 0.00 -0.208 F ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 2.612 3.030 0.534 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 3.710 1.997 0.902 0.00 0.00 +0.132 C ATOM 36 O LIG 1 3.659 0.880 0.006 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 4.574 -0.158 0.378 0.00 0.00 +0.180 C ATOM 38 C LIG 1 6.030 0.333 0.313 0.00 0.00 +0.102 C ATOM 39 C LIG 1 6.182 1.616 1.143 0.00 0.00 +0.025 C ATOM 40 C LIG 1 5.099 2.635 0.791 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 6.964 -0.685 0.860 0.00 0.00 -0.183 NA ATOM 42 H LIG 1 7.794 -0.277 1.296 0.00 0.00 +0.148 HD BRANCH 41 43 ATOM 43 S LIG 1 7.517 -1.875 -0.230 0.00 0.00 +0.080 S ATOM 44 O LIG 1 8.348 -2.778 0.536 0.00 0.00 -0.151 OA ATOM 45 O LIG 1 6.411 -2.322 -1.045 0.00 0.00 -0.151 OA BRANCH 43 46 ATOM 46 C LIG 1 8.623 -1.114 -1.332 0.00 0.00 +0.249 A ATOM 47 C LIG 1 9.174 -1.743 -2.452 0.00 0.00 +0.187 A ATOM 48 F LIG 1 8.957 -2.988 -2.882 0.00 0.00 -0.200 F ATOM 49 C LIG 1 9.998 -0.824 -3.042 0.00 0.00 +0.148 A ATOM 50 N LIG 1 9.904 0.293 -2.262 0.00 0.00 -0.270 N ATOM 51 C LIG 1 10.596 1.545 -2.469 0.00 0.00 +0.172 C ATOM 52 N LIG 1 9.072 0.157 -1.204 0.00 0.00 -0.148 NA ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 12