REMARK Name = BDB050894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.699 1.183 -1.234 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.759 1.000 -1.320 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.205 1.397 -2.133 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.381 -0.070 -0.711 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.832 -0.777 0.140 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 2.873 -0.287 -1.065 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 3.260 -1.570 -0.455 0.00 0.00 -0.304 N ATOM 8 H LIG 1 2.560 -1.944 0.185 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 4.581 -1.849 -0.179 0.00 0.00 +0.214 C ATOM 10 O LIG 1 5.507 -1.177 -0.619 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 4.767 -3.113 0.640 0.00 0.00 +0.100 C BRANCH 11 12 ATOM 12 C LIG 1 6.115 -3.164 1.355 0.00 0.00 +0.044 C BRANCH 12 13 ATOM 13 C LIG 1 6.147 -2.284 2.583 0.00 0.00 -0.047 A ATOM 14 C LIG 1 5.651 -2.753 3.807 0.00 0.00 +0.003 A ATOM 15 C LIG 1 5.660 -1.932 4.936 0.00 0.00 +0.000 A ATOM 16 C LIG 1 6.163 -0.635 4.851 0.00 0.00 +0.000 A ATOM 17 C LIG 1 6.656 -0.157 3.639 0.00 0.00 +0.000 A ATOM 18 C LIG 1 6.647 -0.977 2.509 0.00 0.00 +0.003 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 C LIG 1 3.209 -0.214 -2.567 0.00 0.00 +0.086 C BRANCH 19 20 ATOM 20 C LIG 1 2.347 -1.047 -3.456 0.00 0.00 +0.038 A ATOM 21 N LIG 1 2.039 -2.361 -3.205 0.00 0.00 -0.348 N ATOM 22 H LIG 1 2.337 -2.901 -2.403 0.00 0.00 +0.166 HD ATOM 23 C LIG 1 1.219 -2.793 -4.208 0.00 0.00 +0.196 A ATOM 24 N LIG 1 0.990 -1.845 -5.087 0.00 0.00 -0.244 NA ATOM 25 C LIG 1 1.705 -0.763 -4.643 0.00 0.00 +0.133 A ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 26 ATOM 26 C LIG 1 -1.032 2.690 -1.272 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 -0.669 3.459 0.020 0.00 0.00 -0.009 C ATOM 28 C LIG 1 -1.335 4.843 0.021 0.00 0.00 +0.003 C ATOM 29 C LIG 1 -1.140 5.574 1.352 0.00 0.00 +0.000 C ATOM 30 C LIG 1 0.162 5.208 2.065 0.00 0.00 +0.000 C ATOM 31 C LIG 1 1.250 4.819 1.077 0.00 0.00 +0.000 C ATOM 32 C LIG 1 0.851 3.602 0.236 0.00 0.00 +0.003 C ENDBRANCH 26 27 ENDBRANCH 1 26 BRANCH 1 33 ATOM 33 C LIG 1 -1.381 0.408 -2.405 0.00 0.00 +0.165 C BRANCH 33 34 ATOM 34 O LIG 1 -0.922 -0.955 -2.421 0.00 0.00 -0.387 OA ATOM 35 H LIG 1 -1.251 -1.348 -3.255 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 -2.926 0.370 -2.401 0.00 0.00 +0.167 C BRANCH 36 37 ATOM 37 O LIG 1 -3.330 -0.292 -3.625 0.00 0.00 -0.388 OA ATOM 38 H LIG 1 -3.131 0.306 -4.368 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 -3.515 -0.436 -1.242 0.00 0.00 +0.218 C BRANCH 39 40 ATOM 40 S LIG 1 -4.474 0.628 -0.175 0.00 0.00 +0.032 S ATOM 41 O LIG 1 -5.646 1.097 -0.878 0.00 0.00 -0.158 OA ATOM 42 O LIG 1 -3.571 1.553 0.474 0.00 0.00 -0.158 OA BRANCH 40 43 ATOM 43 N LIG 1 -4.973 -0.435 1.024 0.00 0.00 -0.194 NA ATOM 44 H LIG 1 -4.853 -0.027 1.954 0.00 0.00 +0.148 HD BRANCH 43 45 ATOM 45 C LIG 1 -6.207 -1.200 0.795 0.00 0.00 +0.105 C BRANCH 45 46 ATOM 46 C LIG 1 -6.274 -2.340 1.810 0.00 0.00 +0.017 C BRANCH 46 48 ATOM 47 C LIG 1 -7.775 -3.879 0.434 0.00 0.00 +0.004 C ATOM 48 C LIG 1 -7.579 -3.134 1.745 0.00 0.00 -0.002 C ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 20