REMARK Name = BDB036307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.810 1.121 2.142 0.00 0.00 -0.017 A ATOM 2 C LIG 1 -0.530 0.362 3.304 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.763 -0.092 3.591 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.803 -0.844 4.814 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -0.423 -0.942 5.423 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.810 0.218 2.687 0.00 0.00 +0.013 A ATOM 7 C LIG 1 1.576 0.978 1.533 0.00 0.00 -0.039 A ATOM 8 S LIG 1 -1.634 -0.139 4.538 0.00 0.00 -0.096 S ATOM 9 C LIG 1 0.277 1.429 1.294 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.189 1.614 1.745 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 -4.563 -0.461 0.021 0.00 0.00 +0.191 C ATOM 12 O LIG 1 -5.115 0.239 -1.108 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 -4.260 0.410 -2.154 0.00 0.00 +0.242 A ATOM 14 C LIG 1 -3.317 1.419 -2.145 0.00 0.00 +0.168 A ATOM 15 C LIG 1 -2.509 1.620 -3.262 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -2.690 0.788 -4.358 0.00 0.00 +0.061 A ATOM 17 C LIG 1 -3.659 -0.206 -4.287 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 -1.723 0.977 -5.762 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 -3.110 2.326 -0.671 0.00 0.00 +0.066 S ATOM 20 O LIG 1 -4.391 2.810 -0.211 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 -2.008 3.248 -0.867 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 -2.558 1.142 0.392 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 -4.452 -0.415 -3.204 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 -3.054 -0.260 0.313 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 -5.285 -1.027 2.419 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -5.463 -0.110 1.220 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 2.684 1.306 0.531 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 3.104 0.062 -0.273 0.00 0.00 -0.033 A ATOM 29 C LIG 1 2.496 -0.249 -1.525 0.00 0.00 -0.017 A ATOM 30 C LIG 1 1.440 0.626 -2.148 0.00 0.00 +0.046 C ATOM 31 C LIG 1 2.913 -1.428 -2.187 0.00 0.00 +0.117 A ATOM 32 N LIG 1 2.490 -1.953 -3.383 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 3.157 -3.075 -3.603 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 3.995 -3.258 -2.567 0.00 0.00 -0.246 N ATOM 35 C LIG 1 4.854 -4.413 -2.555 0.00 0.00 +0.175 C ATOM 36 C LIG 1 3.884 -2.257 -1.638 0.00 0.00 +0.107 A ATOM 37 C LIG 1 4.489 -1.974 -0.418 0.00 0.00 +0.068 A ATOM 38 CL LIG 1 5.680 -2.982 0.297 0.00 0.00 -0.081 Cl ATOM 39 C LIG 1 4.083 -0.811 0.248 0.00 0.00 +0.026 A ENDBRANCH 27 28 BRANCH 27 40 ATOM 40 C LIG 1 3.832 2.070 1.218 0.00 0.00 +0.133 C BRANCH 40 41 ATOM 41 C LIG 1 4.859 2.546 0.232 0.00 0.00 +0.306 C ATOM 42 O LIG 1 6.040 2.240 0.229 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 4.368 3.412 -0.672 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 5.143 3.657 -1.222 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 27 40 ENDBRANCH 7 27 TORSDOF 8