REMARK Name = BDB031999 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.521 -0.276 -1.321 0.00 0.00 +0.152 A ATOM 2 C LIG 1 -0.639 0.169 -2.583 0.00 0.00 +0.057 A ATOM 3 C LIG 1 0.411 0.081 -3.647 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -1.942 0.769 -3.001 0.00 0.00 +0.259 A ATOM 5 O LIG 1 -2.049 1.239 -4.133 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -2.982 0.741 -2.074 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -4.287 1.224 -2.520 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -2.838 0.283 -0.756 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.637 -0.231 -0.401 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -1.448 -0.701 0.999 0.00 0.00 +0.253 C ATOM 11 N LIG 1 -1.949 -1.951 1.261 0.00 0.00 -0.297 N ATOM 12 C LIG 1 -2.110 -3.089 0.364 0.00 0.00 +0.109 C ATOM 13 C LIG 1 -2.232 -3.943 1.632 0.00 0.00 +0.038 C ATOM 14 C LIG 1 -1.595 -2.783 2.405 0.00 0.00 +0.109 C ATOM 15 O LIG 1 -0.914 0.017 1.839 0.00 0.00 -0.270 OA ENDBRANCH 9 10 BRANCH 8 16 ATOM 16 N LIG 1 -3.924 0.334 0.124 0.00 0.00 -0.298 N ATOM 17 H LIG 1 -3.950 -0.481 0.745 0.00 0.00 +0.154 HD BRANCH 16 18 ATOM 18 C LIG 1 -4.185 1.467 0.956 0.00 0.00 +0.068 A ATOM 19 C LIG 1 -5.056 1.312 2.049 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -5.551 0.094 2.323 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -5.410 2.378 2.870 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -4.901 3.642 2.591 0.00 0.00 +0.016 A ATOM 23 I LIG 1 -5.413 5.253 3.798 0.00 0.00 -0.044 I ATOM 24 C LIG 1 -4.052 3.834 1.500 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -3.704 2.752 0.681 0.00 0.00 +0.027 A ENDBRANCH 16 18 ENDBRANCH 8 16 BRANCH 1 26 ATOM 26 O LIG 1 0.612 -0.918 -0.845 0.00 0.00 -0.453 OA BRANCH 26 30 ATOM 27 C LIG 1 4.168 -0.102 -0.415 0.00 0.00 +0.071 A ATOM 28 C LIG 1 2.986 -0.807 -0.699 0.00 0.00 +0.105 A ATOM 29 CL LIG 1 3.076 -2.449 -1.254 0.00 0.00 -0.078 Cl ATOM 30 C LIG 1 1.741 -0.173 -0.567 0.00 0.00 +0.149 A ATOM 31 C LIG 1 1.684 1.152 -0.118 0.00 0.00 +0.048 A ATOM 32 C LIG 1 2.860 1.848 0.165 0.00 0.00 +0.006 A ATOM 33 C LIG 1 4.099 1.225 0.013 0.00 0.00 +0.026 A BRANCH 27 34 ATOM 34 N LIG 1 5.460 -0.738 -0.525 0.00 0.00 -0.205 N ATOM 35 H LIG 1 5.381 -1.610 -1.055 0.00 0.00 +0.175 HD BRANCH 34 36 ATOM 36 S LIG 1 6.153 -1.160 0.952 0.00 0.00 +0.109 S ATOM 37 O LIG 1 5.466 -2.320 1.462 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 6.393 0.014 1.752 0.00 0.00 -0.138 OA BRANCH 36 40 ATOM 39 C LIG 1 8.541 -0.662 -0.143 0.00 0.00 +0.129 C ATOM 40 N LIG 1 7.637 -1.696 0.379 0.00 0.00 -0.180 NA ATOM 41 H LIG 1 8.075 -2.259 1.110 0.00 0.00 +0.149 HD ENDBRANCH 36 40 ENDBRANCH 34 36 ENDBRANCH 27 34 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 8