REMARK Name = BDB055455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.858 0.036 -0.208 0.00 0.00 -0.203 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.244 0.131 0.194 0.00 0.00 +0.055 A ATOM 3 C LIG 1 3.320 0.396 -0.685 0.00 0.00 -0.020 A ATOM 4 C LIG 1 3.108 0.652 -2.156 0.00 0.00 +0.046 C ATOM 5 C LIG 1 4.631 0.494 -0.144 0.00 0.00 -0.012 A ATOM 6 C LIG 1 4.831 0.299 1.236 0.00 0.00 +0.009 A ATOM 7 C LIG 1 3.764 0.029 2.085 0.00 0.00 +0.002 A ATOM 8 C LIG 1 2.479 -0.048 1.564 0.00 0.00 +0.025 A BRANCH 5 9 ATOM 9 C LIG 1 5.807 0.823 -0.972 0.00 0.00 +0.001 A ATOM 10 C LIG 1 6.649 -0.159 -1.528 0.00 0.00 +0.049 A ATOM 11 CL LIG 1 6.352 -1.849 -1.299 0.00 0.00 -0.083 Cl ATOM 12 C LIG 1 7.757 0.205 -2.301 0.00 0.00 +0.020 A ATOM 13 C LIG 1 8.043 1.550 -2.528 0.00 0.00 +0.001 A ATOM 14 C LIG 1 7.223 2.535 -1.984 0.00 0.00 +0.001 A ATOM 15 C LIG 1 6.116 2.174 -1.212 0.00 0.00 +0.010 A ENDBRANCH 5 9 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 S LIG 1 0.124 1.546 -0.571 0.00 0.00 +0.075 S ATOM 17 O LIG 1 0.629 2.558 0.336 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 0.185 1.752 -2.002 0.00 0.00 -0.150 OA BRANCH 16 19 ATOM 19 C LIG 1 -1.579 1.251 -0.065 0.00 0.00 +0.112 A ATOM 20 C LIG 1 -2.680 1.168 -0.951 0.00 0.00 -0.017 A ATOM 21 C LIG 1 -2.505 1.328 -2.440 0.00 0.00 +0.046 C ATOM 22 C LIG 1 -3.972 0.931 -0.399 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -5.193 0.852 -1.286 0.00 0.00 +0.048 C ATOM 24 C LIG 1 -4.112 0.754 0.992 0.00 0.00 +0.125 A ATOM 25 C LIG 1 -3.022 0.878 1.850 0.00 0.00 +0.048 A ATOM 26 C LIG 1 -1.761 1.125 1.323 0.00 0.00 +0.032 A BRANCH 24 27 ATOM 27 O LIG 1 -5.365 0.536 1.509 0.00 0.00 -0.478 OA BRANCH 27 28 ATOM 28 C LIG 1 -5.471 -0.709 2.227 0.00 0.00 +0.278 C ATOM 29 C LIG 1 -6.605 -1.510 1.604 0.00 0.00 +0.064 C BRANCH 28 30 ATOM 30 C LIG 1 -5.802 -0.412 3.688 0.00 0.00 +0.346 C ATOM 31 O LIG 1 -5.877 -1.262 4.563 0.00 0.00 -0.247 OA BRANCH 30 32 ATOM 32 O LIG 1 -6.014 0.905 3.932 0.00 0.00 -0.478 OA ATOM 33 H LIG 1 -5.921 1.420 3.099 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 16 19 ENDBRANCH 1 16 BRANCH 1 34 ATOM 34 C LIG 1 0.498 -1.140 -1.050 0.00 0.00 +0.131 C BRANCH 34 35 ATOM 35 C LIG 1 -0.569 -2.023 -0.402 0.00 0.00 +0.020 C BRANCH 35 37 ATOM 36 C LIG 1 -1.206 -3.564 1.484 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -0.159 -2.597 0.954 0.00 0.00 -0.002 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 11