REMARK Name = BDB020752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.436 0.174 -1.379 0.00 0.00 +0.043 A ATOM 2 C LIG 1 1.825 0.557 -1.097 0.00 0.00 -0.016 A ATOM 3 C LIG 1 2.179 2.010 -1.296 0.00 0.00 +0.046 C ATOM 4 C LIG 1 2.704 -0.417 -0.727 0.00 0.00 +0.056 A ATOM 5 N LIG 1 2.244 -1.764 -0.704 0.00 0.00 -0.317 N ATOM 6 C LIG 1 0.939 -2.149 -1.046 0.00 0.00 +0.056 A ATOM 7 C LIG 1 0.849 -3.528 -0.961 0.00 0.00 +0.025 A ATOM 8 C LIG 1 2.104 -4.005 -0.521 0.00 0.00 +0.030 A ATOM 9 C LIG 1 2.929 -2.916 -0.368 0.00 0.00 +0.092 A ATOM 10 C LIG 1 0.028 -1.108 -1.374 0.00 0.00 +0.040 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -0.376 -4.438 -1.268 0.00 0.00 +0.068 A ATOM 12 N LIG 1 -0.379 -5.799 -1.118 0.00 0.00 -0.277 N ATOM 13 H LIG 1 0.381 -6.388 -0.799 0.00 0.00 +0.189 HD ATOM 14 N LIG 1 -1.548 -6.382 -1.435 0.00 0.00 -0.182 NA ATOM 15 C LIG 1 -2.308 -5.355 -1.817 0.00 0.00 +0.135 A ATOM 16 C LIG 1 -1.631 -4.122 -1.733 0.00 0.00 +0.049 A ENDBRANCH 7 11 BRANCH 1 19 ATOM 17 N LIG 1 -0.871 2.016 -0.595 0.00 0.00 -0.307 N ATOM 18 H LIG 1 -0.399 1.844 0.287 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -0.652 1.163 -1.645 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -1.303 1.145 -2.682 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 -1.996 2.925 -0.549 0.00 0.00 +0.149 C BRANCH 21 23 ATOM 22 C LIG 1 -4.351 2.064 -0.272 0.00 0.00 +0.132 A ATOM 23 C LIG 1 -3.120 2.301 0.216 0.00 0.00 +0.075 A ATOM 24 C LIG 1 -2.858 1.947 1.643 0.00 0.00 +0.257 A ATOM 25 O LIG 1 -1.753 2.106 2.157 0.00 0.00 -0.267 OA ATOM 26 N LIG 1 -3.912 1.425 2.353 0.00 0.00 -0.326 N ATOM 27 H LIG 1 -3.715 1.197 3.320 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 -5.173 1.224 1.842 0.00 0.00 +0.019 A ATOM 29 C LIG 1 -6.210 0.674 2.771 0.00 0.00 +0.063 C ATOM 30 C LIG 1 -5.412 1.536 0.559 0.00 0.00 +0.067 A BRANCH 22 32 ATOM 31 C LIG 1 -4.774 1.274 -2.412 0.00 0.00 +0.277 C ATOM 32 O LIG 1 -4.715 2.416 -1.555 0.00 0.00 -0.495 OA ENDBRANCH 22 32 ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 4 33 ATOM 33 C LIG 1 4.145 -0.102 -0.335 0.00 0.00 +0.163 C ATOM 34 C LIG 1 5.137 -0.520 -1.421 0.00 0.00 +0.044 C BRANCH 33 35 ATOM 35 O LIG 1 4.535 -0.725 0.897 0.00 0.00 -0.364 OA BRANCH 35 36 ATOM 36 C LIG 1 3.865 -0.230 2.068 0.00 0.00 +0.223 C BRANCH 36 37 ATOM 37 C LIG 1 4.268 1.187 2.366 0.00 0.00 +0.104 A ATOM 38 S LIG 1 3.093 2.286 2.989 0.00 0.00 -0.078 S ATOM 39 C LIG 1 4.279 3.520 3.025 0.00 0.00 +0.066 A ATOM 40 C LIG 1 5.479 3.024 2.568 0.00 0.00 +0.119 A ATOM 41 N LIG 1 5.472 1.697 2.191 0.00 0.00 -0.250 NA ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 4 33 TORSDOF 9