REMARK Name = BDB034925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.130 -0.423 -0.048 0.00 0.00 -0.004 A ATOM 2 C LIG 1 1.522 -1.712 0.013 0.00 0.00 -0.010 A ATOM 3 C LIG 1 0.158 -1.818 0.407 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -0.430 -3.107 0.469 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.275 -4.264 0.151 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.599 -4.168 -0.228 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.576 -0.642 0.736 0.00 0.00 +0.074 A ATOM 8 C LIG 1 0.046 0.620 0.745 0.00 0.00 -0.023 A ATOM 9 C LIG 1 2.212 -2.914 -0.289 0.00 0.00 +0.009 A ATOM 10 C LIG 1 1.387 0.708 0.351 0.00 0.00 +0.012 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -1.978 -0.761 1.068 0.00 0.00 -0.104 N ATOM 12 C LIG 1 -2.264 -0.849 2.437 0.00 0.00 +0.425 C ATOM 13 O LIG 1 -1.442 -1.014 3.327 0.00 0.00 -0.224 OA BRANCH 11 14 ATOM 14 S LIG 1 -3.075 -0.370 -0.140 0.00 0.00 +0.084 S ATOM 15 O LIG 1 -2.437 -0.479 -1.440 0.00 0.00 -0.149 OA ATOM 16 O LIG 1 -3.753 0.866 0.207 0.00 0.00 -0.149 OA BRANCH 14 17 ATOM 17 C LIG 1 -4.273 -1.688 -0.073 0.00 0.00 +0.109 A ATOM 18 C LIG 1 -5.507 -1.486 0.553 0.00 0.00 +0.032 A ATOM 19 C LIG 1 -6.454 -2.517 0.576 0.00 0.00 +0.047 A ATOM 20 C LIG 1 -6.177 -3.738 -0.043 0.00 0.00 +0.120 A ATOM 21 C LIG 1 -4.949 -3.918 -0.692 0.00 0.00 +0.047 A ATOM 22 C LIG 1 -4.000 -2.894 -0.721 0.00 0.00 +0.032 A BRANCH 20 23 ATOM 23 O LIG 1 -7.009 -4.824 -0.089 0.00 0.00 -0.495 OA ATOM 24 C LIG 1 -8.302 -4.670 0.482 0.00 0.00 +0.277 C ENDBRANCH 20 23 ENDBRANCH 14 17 ENDBRANCH 11 14 BRANCH 12 25 ATOM 25 O LIG 1 -3.560 -0.763 2.782 0.00 0.00 -0.465 OA ATOM 26 H LIG 1 -3.517 -0.824 3.760 0.00 0.00 +0.297 HD ENDBRANCH 12 25 ENDBRANCH 7 11 BRANCH 1 27 ATOM 27 C LIG 1 3.572 -0.215 -0.518 0.00 0.00 +0.274 C BRANCH 27 28 ATOM 28 S LIG 1 4.646 -0.112 0.901 0.00 0.00 +0.014 S ATOM 29 O LIG 1 4.300 1.027 1.730 0.00 0.00 -0.168 OA ATOM 30 O LIG 1 4.741 -1.436 1.496 0.00 0.00 -0.168 OA BRANCH 28 34 ATOM 31 C LIG 1 8.828 0.650 -0.806 0.00 0.00 +0.120 A ATOM 32 C LIG 1 8.085 1.704 -0.263 0.00 0.00 +0.047 A ATOM 33 C LIG 1 6.809 1.485 0.259 0.00 0.00 +0.030 A ATOM 34 C LIG 1 6.266 0.201 0.216 0.00 0.00 +0.090 A ATOM 35 C LIG 1 7.002 -0.865 -0.312 0.00 0.00 +0.030 A ATOM 36 C LIG 1 8.281 -0.635 -0.828 0.00 0.00 +0.047 A BRANCH 31 38 ATOM 37 C LIG 1 10.895 -0.042 -1.758 0.00 0.00 +0.277 C ATOM 38 O LIG 1 10.063 1.006 -1.275 0.00 0.00 -0.495 OA ENDBRANCH 31 38 ENDBRANCH 28 34 ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 3.754 0.975 -1.416 0.00 0.00 +0.334 C ATOM 40 O LIG 1 4.035 2.121 -1.117 0.00 0.00 -0.248 OA BRANCH 39 41 ATOM 41 O LIG 1 3.519 0.674 -2.716 0.00 0.00 -0.479 OA ATOM 42 H LIG 1 3.609 1.528 -3.194 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 27 39 ENDBRANCH 1 27 BRANCH 8 43 ATOM 43 C LIG 1 -0.654 1.899 1.155 0.00 0.00 +0.046 C BRANCH 43 44 ATOM 44 C LIG 1 -1.062 2.749 -0.046 0.00 0.00 +0.100 C BRANCH 44 45 ATOM 45 C LIG 1 -2.012 3.842 0.393 0.00 0.00 +0.214 C ATOM 46 N LIG 1 -3.080 4.028 -0.461 0.00 0.00 -0.313 N ATOM 47 H LIG 1 -3.325 3.245 -1.063 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 -1.818 4.517 1.401 0.00 0.00 -0.276 OA BRANCH 46 49 ATOM 49 C LIG 1 -4.153 4.957 -0.137 0.00 0.00 +0.067 C ATOM 50 C LIG 1 -4.846 5.421 -1.417 0.00 0.00 +0.027 C ATOM 51 C LIG 1 -5.152 4.313 0.823 0.00 0.00 +0.027 C ENDBRANCH 46 49 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 8 43 TORSDOF 15