REMARK Name = BDB055437 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.875 0.243 0.343 0.00 0.00 -0.203 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.203 0.484 -0.173 0.00 0.00 +0.055 A ATOM 3 C LIG 1 3.326 -0.339 0.070 0.00 0.00 -0.020 A ATOM 4 C LIG 1 3.232 -1.591 0.905 0.00 0.00 +0.046 C ATOM 5 C LIG 1 4.567 0.004 -0.535 0.00 0.00 -0.013 A ATOM 6 C LIG 1 4.663 1.182 -1.300 0.00 0.00 +0.009 A ATOM 7 C LIG 1 3.562 2.008 -1.489 0.00 0.00 +0.002 A ATOM 8 C LIG 1 2.340 1.657 -0.929 0.00 0.00 +0.025 A BRANCH 5 9 ATOM 9 C LIG 1 5.770 -0.836 -0.410 0.00 0.00 -0.017 A ATOM 10 C LIG 1 6.829 -0.453 0.429 0.00 0.00 +0.010 A ATOM 11 C LIG 1 7.973 -1.248 0.542 0.00 0.00 +0.020 A ATOM 12 C LIG 1 8.068 -2.431 -0.186 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 9.476 -3.410 -0.047 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 7.030 -2.826 -1.027 0.00 0.00 +0.020 A ATOM 15 C LIG 1 5.887 -2.030 -1.139 0.00 0.00 +0.010 A ENDBRANCH 5 9 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 S LIG 1 0.064 -1.123 -0.293 0.00 0.00 +0.075 S ATOM 17 O LIG 1 0.263 -2.225 0.629 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 0.364 -1.288 -1.699 0.00 0.00 -0.150 OA BRANCH 16 19 ATOM 19 C LIG 1 -1.666 -0.639 -0.174 0.00 0.00 +0.112 A ATOM 20 C LIG 1 -2.199 0.477 -0.862 0.00 0.00 -0.017 A ATOM 21 C LIG 1 -1.365 1.356 -1.760 0.00 0.00 +0.046 C ATOM 22 C LIG 1 -3.564 0.818 -0.642 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -4.175 2.036 -1.293 0.00 0.00 +0.048 C ATOM 24 C LIG 1 -4.366 -0.014 0.162 0.00 0.00 +0.125 A ATOM 25 C LIG 1 -3.823 -1.110 0.827 0.00 0.00 +0.048 A ATOM 26 C LIG 1 -2.479 -1.424 0.659 0.00 0.00 +0.032 A BRANCH 24 27 ATOM 27 O LIG 1 -5.683 0.313 0.358 0.00 0.00 -0.478 OA BRANCH 27 28 ATOM 28 C LIG 1 -6.589 -0.669 -0.166 0.00 0.00 +0.278 C ATOM 29 C LIG 1 -7.267 -0.074 -1.395 0.00 0.00 +0.064 C BRANCH 28 30 ATOM 30 C LIG 1 -7.628 -1.014 0.897 0.00 0.00 +0.346 C ATOM 31 O LIG 1 -8.843 -1.010 0.770 0.00 0.00 -0.247 OA BRANCH 30 32 ATOM 32 O LIG 1 -7.081 -1.402 2.070 0.00 0.00 -0.478 OA ATOM 33 H LIG 1 -7.855 -1.571 2.647 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 0.651 0.564 1.778 0.00 0.00 +0.131 C BRANCH 34 36 ATOM 35 C LIG 1 -0.172 2.336 3.366 0.00 0.00 +0.005 C ATOM 36 C LIG 1 0.101 1.983 1.913 0.00 0.00 +0.017 C ENDBRANCH 34 36 ENDBRANCH 1 34 TORSDOF 10