REMARK Name = BDB062070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.754 1.488 -0.504 0.00 0.00 +0.055 A ATOM 2 C LIG 1 0.444 1.572 -0.017 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -0.554 0.726 -0.507 0.00 0.00 +0.145 A ATOM 4 C LIG 1 -0.227 -0.213 -1.506 0.00 0.00 +0.093 A ATOM 5 C LIG 1 1.087 -0.295 -1.983 0.00 0.00 +0.030 A ATOM 6 C LIG 1 2.077 0.551 -1.485 0.00 0.00 +0.027 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 2.749 2.323 0.112 0.00 0.00 -0.195 N BRANCH 7 8 ATOM 8 S LIG 1 3.427 1.713 1.567 0.00 0.00 +0.075 S ATOM 9 O LIG 1 4.289 2.730 2.131 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 2.372 1.116 2.362 0.00 0.00 -0.150 OA BRANCH 8 15 ATOM 11 C LIG 1 7.016 -2.816 -0.317 0.00 0.00 +0.044 C ATOM 12 C LIG 1 6.125 -1.689 0.120 0.00 0.00 -0.050 A ATOM 13 C LIG 1 6.629 -0.386 0.231 0.00 0.00 +0.005 A ATOM 14 C LIG 1 5.809 0.655 0.670 0.00 0.00 +0.029 A ATOM 15 C LIG 1 4.476 0.390 0.997 0.00 0.00 +0.109 A ATOM 16 C LIG 1 3.974 -0.912 0.934 0.00 0.00 +0.029 A ATOM 17 C LIG 1 4.797 -1.946 0.488 0.00 0.00 +0.005 A ENDBRANCH 8 15 ENDBRANCH 7 8 BRANCH 7 18 ATOM 18 C LIG 1 3.669 3.100 -0.753 0.00 0.00 +0.209 C BRANCH 18 19 ATOM 19 C LIG 1 2.930 4.207 -1.413 0.00 0.00 +0.168 A ATOM 20 N LIG 1 2.174 4.058 -2.542 0.00 0.00 -0.241 N ATOM 21 H LIG 1 1.967 3.232 -3.090 0.00 0.00 +0.192 HD ATOM 22 N LIG 1 1.657 5.237 -2.905 0.00 0.00 -0.047 NA ATOM 23 N LIG 1 2.090 6.099 -1.997 0.00 0.00 -0.023 NA ATOM 24 N LIG 1 2.887 5.477 -1.068 0.00 0.00 -0.112 NA ENDBRANCH 18 19 ENDBRANCH 7 18 ENDBRANCH 1 7 BRANCH 3 25 ATOM 25 O LIG 1 -1.851 0.723 -0.070 0.00 0.00 -0.485 OA BRANCH 25 26 ATOM 26 C LIG 1 -2.224 1.665 0.937 0.00 0.00 +0.264 C BRANCH 26 27 ATOM 27 C LIG 1 -3.711 1.529 1.164 0.00 0.00 -0.010 A ATOM 28 C LIG 1 -4.212 1.143 2.416 0.00 0.00 +0.010 A ATOM 29 C LIG 1 -5.586 1.008 2.617 0.00 0.00 +0.039 A ATOM 30 C LIG 1 -6.461 1.268 1.570 0.00 0.00 +0.123 A ATOM 31 F LIG 1 -7.780 1.143 1.766 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -5.988 1.661 0.324 0.00 0.00 +0.039 A ATOM 33 C LIG 1 -4.614 1.794 0.121 0.00 0.00 +0.010 A ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 3 25 BRANCH 4 34 ATOM 34 N LIG 1 -1.159 -1.204 -1.988 0.00 0.00 -0.192 N BRANCH 34 35 ATOM 35 S LIG 1 -1.104 -2.717 -1.199 0.00 0.00 +0.075 S ATOM 36 O LIG 1 -2.074 -3.569 -1.867 0.00 0.00 -0.150 OA ATOM 37 O LIG 1 0.279 -3.142 -1.101 0.00 0.00 -0.150 OA BRANCH 35 38 ATOM 38 C LIG 1 -1.686 -2.426 0.455 0.00 0.00 +0.109 A ATOM 39 C LIG 1 -3.034 -2.613 0.767 0.00 0.00 +0.029 A ATOM 40 C LIG 1 -3.464 -2.453 2.086 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -2.554 -2.112 3.096 0.00 0.00 -0.050 A ATOM 42 C LIG 1 -3.006 -1.977 4.521 0.00 0.00 +0.044 C ATOM 43 C LIG 1 -1.200 -1.956 2.775 0.00 0.00 +0.005 A ATOM 44 C LIG 1 -0.763 -2.119 1.461 0.00 0.00 +0.029 A ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 45 ATOM 45 C LIG 1 -2.496 -0.737 -2.430 0.00 0.00 +0.209 C BRANCH 45 46 ATOM 46 C LIG 1 -2.733 -1.153 -3.835 0.00 0.00 +0.168 A ATOM 47 N LIG 1 -2.854 -2.455 -4.233 0.00 0.00 -0.241 N ATOM 48 H LIG 1 -2.760 -3.307 -3.685 0.00 0.00 +0.192 HD ATOM 49 N LIG 1 -3.074 -2.511 -5.553 0.00 0.00 -0.047 NA ATOM 50 N LIG 1 -3.096 -1.247 -5.953 0.00 0.00 -0.023 NA ATOM 51 N LIG 1 -2.881 -0.392 -4.900 0.00 0.00 -0.112 NA ENDBRANCH 45 46 ENDBRANCH 34 45 ENDBRANCH 4 34 TORSDOF 13