REMARK Name = BDB013605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.753 -0.287 2.624 0.00 0.00 +0.044 C ATOM 2 C LIG 1 0.468 -0.482 1.870 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -0.084 0.526 1.053 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -1.282 0.261 0.360 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.932 -0.980 0.451 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -1.368 -1.968 1.264 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -0.183 -1.722 1.960 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.552 1.893 0.891 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 1.873 1.856 0.212 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 1.812 1.984 -1.478 0.00 0.00 +0.065 S ATOM 11 O LIG 1 0.668 1.232 -1.953 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 1.958 3.385 -1.817 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 3.255 1.137 -2.063 0.00 0.00 +0.147 A ATOM 14 C LIG 1 4.412 0.949 -1.306 0.00 0.00 +0.147 A ATOM 15 C LIG 1 5.445 0.158 -1.829 0.00 0.00 +0.047 A ATOM 16 C LIG 1 5.346 -0.408 -3.101 0.00 0.00 +0.004 A ATOM 17 C LIG 1 4.202 -0.202 -3.863 0.00 0.00 +0.002 A ATOM 18 O LIG 1 4.683 1.427 -0.055 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 4.236 2.764 0.186 0.00 0.00 +0.186 C ATOM 20 C LIG 1 5.277 3.427 1.087 0.00 0.00 +0.053 C ATOM 21 C LIG 1 3.156 0.561 -3.344 0.00 0.00 +0.032 A ATOM 22 C LIG 1 2.877 2.725 0.894 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 -3.217 -1.218 -0.340 0.00 0.00 +0.062 C BRANCH 23 24 ATOM 24 C LIG 1 -4.415 -1.405 0.588 0.00 0.00 -0.004 A ATOM 25 C LIG 1 -5.080 -0.266 1.073 0.00 0.00 +0.130 A ATOM 26 F LIG 1 -4.666 0.956 0.706 0.00 0.00 -0.205 F ATOM 27 C LIG 1 -6.169 -0.361 1.932 0.00 0.00 +0.077 A ATOM 28 C LIG 1 -6.604 -1.616 2.324 0.00 0.00 +0.126 A ATOM 29 F LIG 1 -7.651 -1.724 3.153 0.00 0.00 -0.205 F ATOM 30 C LIG 1 -5.967 -2.767 1.874 0.00 0.00 +0.039 A ATOM 31 C LIG 1 -4.873 -2.665 1.010 0.00 0.00 +0.010 A ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 C LIG 1 -2.997 -2.333 -1.380 0.00 0.00 +0.133 C BRANCH 32 33 ATOM 33 C LIG 1 -4.153 -2.435 -2.333 0.00 0.00 +0.306 C ATOM 34 O LIG 1 -4.870 -1.532 -2.728 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -4.332 -3.693 -2.784 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -5.084 -3.614 -3.409 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 5 23 TORSDOF 7