REMARK Name = BDB010050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.893 -1.070 -0.725 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.530 -1.431 -0.850 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -0.076 -2.348 -1.799 0.00 0.00 +0.092 A ATOM 4 N LIG 1 1.282 -2.496 -1.753 0.00 0.00 -0.227 NA ATOM 5 C LIG 1 1.709 -1.705 -0.791 0.00 0.00 +0.142 A ATOM 6 C LIG 1 -0.976 -2.997 -2.650 0.00 0.00 +0.045 A ATOM 7 C LIG 1 -2.335 -2.718 -2.515 0.00 0.00 +0.063 A ATOM 8 N LIG 1 0.634 -1.083 -0.174 0.00 0.00 -0.318 N ATOM 9 C LIG 1 -2.773 -1.783 -1.567 0.00 0.00 +0.040 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.115 -1.588 -0.395 0.00 0.00 +0.018 A ATOM 11 C LIG 1 3.839 -2.755 -0.105 0.00 0.00 +0.020 A ATOM 12 C LIG 1 5.198 -2.693 0.286 0.00 0.00 -0.010 A ATOM 13 C LIG 1 5.806 -1.437 0.362 0.00 0.00 +0.019 A ATOM 14 S LIG 1 7.452 -1.564 0.855 0.00 0.00 -0.097 S ATOM 15 C LIG 1 7.367 -3.264 0.961 0.00 0.00 +0.046 A ATOM 16 C LIG 1 5.102 -0.259 0.051 0.00 0.00 +0.016 A ATOM 17 C LIG 1 6.119 -3.738 0.633 0.00 0.00 +0.016 A ATOM 18 C LIG 1 3.760 -0.354 -0.333 0.00 0.00 +0.012 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 19 N LIG 1 -2.345 -0.119 0.182 0.00 0.00 -0.339 N ATOM 20 H LIG 1 -1.620 0.439 0.608 0.00 0.00 +0.146 HD BRANCH 19 22 ATOM 21 C LIG 1 -3.405 1.647 -1.171 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -3.570 0.654 -0.020 0.00 0.00 +0.070 C BRANCH 22 23 ATOM 23 C LIG 1 -3.838 1.401 1.267 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -4.401 0.673 2.464 0.00 0.00 +0.005 C ATOM 25 C LIG 1 -5.252 1.666 1.722 0.00 0.00 +0.005 C ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 19 BRANCH 7 26 ATOM 26 C LIG 1 -3.279 -3.435 -3.405 0.00 0.00 +0.337 C ATOM 27 O LIG 1 -2.982 -4.277 -4.231 0.00 0.00 -0.245 OA BRANCH 26 28 ATOM 28 O LIG 1 -4.559 -3.062 -3.225 0.00 0.00 -0.477 OA ATOM 29 H LIG 1 -5.051 -3.611 -3.871 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 7 26 BRANCH 8 30 ATOM 30 C LIG 1 0.709 -0.370 1.096 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 0.763 1.140 0.988 0.00 0.00 -0.028 A ATOM 32 C LIG 1 0.941 1.874 2.172 0.00 0.00 +0.006 A ATOM 33 C LIG 1 0.976 3.271 2.156 0.00 0.00 +0.013 A ATOM 34 C LIG 1 0.836 3.973 0.952 0.00 0.00 +0.055 A ATOM 35 C LIG 1 0.647 3.247 -0.231 0.00 0.00 +0.013 A ATOM 36 C LIG 1 0.613 1.849 -0.214 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 0.852 5.482 0.941 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -0.361 6.012 1.260 0.00 0.00 -0.166 F ATOM 39 F LIG 1 1.737 6.009 1.831 0.00 0.00 -0.166 F ATOM 40 F LIG 1 1.184 6.009 -0.271 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 9