REMARK Name = BDB055425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.236 -1.145 -0.351 0.00 0.00 -0.203 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.589 -0.924 -0.831 0.00 0.00 +0.055 A ATOM 3 C LIG 1 3.155 0.368 -0.743 0.00 0.00 -0.020 A ATOM 4 C LIG 1 2.366 1.498 -0.128 0.00 0.00 +0.046 C ATOM 5 C LIG 1 4.445 0.595 -1.284 0.00 0.00 -0.013 A ATOM 6 C LIG 1 5.142 -0.480 -1.866 0.00 0.00 +0.009 A ATOM 7 C LIG 1 4.575 -1.748 -1.948 0.00 0.00 +0.002 A ATOM 8 C LIG 1 3.297 -1.965 -1.446 0.00 0.00 +0.025 A BRANCH 5 9 ATOM 9 C LIG 1 5.082 1.920 -1.281 0.00 0.00 -0.017 A ATOM 10 C LIG 1 4.681 2.908 -2.195 0.00 0.00 +0.010 A ATOM 11 C LIG 1 5.284 4.169 -2.195 0.00 0.00 +0.020 A ATOM 12 C LIG 1 6.298 4.449 -1.281 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 7.040 6.002 -1.277 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 6.714 3.481 -0.370 0.00 0.00 +0.020 A ATOM 15 C LIG 1 6.108 2.221 -0.370 0.00 0.00 +0.010 A ENDBRANCH 5 9 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 S LIG 1 0.101 -1.224 -1.665 0.00 0.00 +0.075 S ATOM 17 O LIG 1 0.306 -0.097 -2.551 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 0.143 -2.589 -2.152 0.00 0.00 -0.150 OA BRANCH 16 19 ATOM 19 C LIG 1 -1.473 -0.928 -0.848 0.00 0.00 +0.112 A ATOM 20 C LIG 1 -2.629 -1.708 -1.084 0.00 0.00 -0.017 A ATOM 21 C LIG 1 -2.657 -2.772 -2.152 0.00 0.00 +0.046 C ATOM 22 C LIG 1 -3.778 -1.473 -0.280 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -5.009 -2.338 -0.418 0.00 0.00 +0.048 C ATOM 24 C LIG 1 -3.781 -0.399 0.633 0.00 0.00 +0.125 A ATOM 25 C LIG 1 -2.641 0.379 0.826 0.00 0.00 +0.048 A ATOM 26 C LIG 1 -1.493 0.118 0.087 0.00 0.00 +0.032 A BRANCH 24 27 ATOM 27 O LIG 1 -4.903 -0.181 1.391 0.00 0.00 -0.477 OA BRANCH 27 28 ATOM 28 C LIG 1 -5.481 1.121 1.210 0.00 0.00 +0.281 C BRANCH 28 29 ATOM 29 C LIG 1 -6.125 1.307 -0.164 0.00 0.00 +0.346 C ATOM 30 O LIG 1 -5.944 2.256 -0.913 0.00 0.00 -0.247 OA BRANCH 29 31 ATOM 31 O LIG 1 -6.978 0.323 -0.515 0.00 0.00 -0.478 OA ATOM 32 H LIG 1 -7.278 0.581 -1.411 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 C LIG 1 -6.529 1.297 2.317 0.00 0.00 +0.053 C ATOM 34 C LIG 1 -7.115 2.700 2.373 0.00 0.00 +0.008 C ENDBRANCH 28 33 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 16 19 ENDBRANCH 1 16 BRANCH 1 35 ATOM 35 C LIG 1 1.072 -2.236 0.664 0.00 0.00 +0.131 C BRANCH 35 36 ATOM 36 C LIG 1 1.252 -1.701 2.089 0.00 0.00 +0.020 C BRANCH 36 38 ATOM 37 C LIG 1 3.561 -2.707 2.533 0.00 0.00 +0.004 C ATOM 38 C LIG 1 2.692 -1.458 2.547 0.00 0.00 -0.002 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 12