REMARK Name = BDB055432 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.576 -1.823 -1.071 0.00 0.00 -0.203 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.265 -0.619 -0.689 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -1.838 0.245 0.345 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -0.622 -0.032 1.195 0.00 0.00 +0.046 C ATOM 5 C LIG 1 -2.591 1.422 0.605 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -3.739 1.697 -0.163 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -4.146 0.838 -1.176 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -3.411 -0.312 -1.437 0.00 0.00 +0.025 A BRANCH 5 9 ATOM 9 C LIG 1 -2.202 2.394 1.639 0.00 0.00 -0.017 A ATOM 10 C LIG 1 -2.571 2.205 2.981 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -2.216 3.143 3.957 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.491 4.278 3.596 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.062 5.438 4.797 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.117 4.485 2.271 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.468 3.543 1.298 0.00 0.00 +0.010 A ENDBRANCH 5 9 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 S LIG 1 -0.538 -1.766 -2.421 0.00 0.00 +0.076 S ATOM 17 O LIG 1 -1.123 -0.963 -3.473 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 -0.144 -3.131 -2.727 0.00 0.00 -0.150 OA BRANCH 16 19 ATOM 19 C LIG 1 0.925 -0.954 -1.808 0.00 0.00 +0.131 A ATOM 20 C LIG 1 1.110 0.436 -1.836 0.00 0.00 +0.113 A ATOM 21 CL LIG 1 -0.068 1.560 -2.429 0.00 0.00 -0.078 Cl ATOM 22 C LIG 1 2.313 0.968 -1.328 0.00 0.00 +0.182 A ATOM 23 C LIG 1 3.288 0.127 -0.774 0.00 0.00 +0.165 A ATOM 24 C LIG 1 3.125 -1.253 -0.801 0.00 0.00 +0.051 A ATOM 25 C LIG 1 1.948 -1.793 -1.316 0.00 0.00 +0.034 A BRANCH 22 26 ATOM 26 O LIG 1 2.497 2.332 -1.285 0.00 0.00 -0.490 OA ATOM 27 C LIG 1 3.354 2.752 -2.347 0.00 0.00 +0.277 C ENDBRANCH 22 26 BRANCH 23 28 ATOM 28 O LIG 1 4.444 0.651 -0.258 0.00 0.00 -0.474 OA BRANCH 28 29 ATOM 29 C LIG 1 4.411 0.709 1.171 0.00 0.00 +0.278 C ATOM 30 C LIG 1 5.849 0.622 1.668 0.00 0.00 +0.064 C BRANCH 29 31 ATOM 31 C LIG 1 3.774 2.000 1.689 0.00 0.00 +0.346 C ATOM 32 O LIG 1 4.339 3.064 1.912 0.00 0.00 -0.247 OA BRANCH 31 33 ATOM 33 O LIG 1 2.449 1.869 1.920 0.00 0.00 -0.478 OA ATOM 34 H LIG 1 2.164 2.777 2.174 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 16 19 ENDBRANCH 1 16 BRANCH 1 35 ATOM 35 C LIG 1 -1.482 -2.944 -0.108 0.00 0.00 +0.131 C BRANCH 35 36 ATOM 36 C LIG 1 -2.753 -3.801 -0.142 0.00 0.00 +0.020 C BRANCH 36 38 ATOM 37 C LIG 1 -1.956 -5.790 -1.519 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -2.940 -4.634 -1.413 0.00 0.00 -0.002 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 12