REMARK Name = BDB052234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.827 0.242 -0.548 0.00 0.00 +0.192 A ATOM 2 N LIG 1 0.377 0.260 -1.138 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 1.264 -0.678 -0.781 0.00 0.00 +0.124 A ATOM 4 C LIG 1 0.967 -1.638 0.153 0.00 0.00 +0.083 A ATOM 5 C LIG 1 -0.286 -1.551 0.701 0.00 0.00 +0.135 A ATOM 6 CL LIG 1 -0.807 -2.675 1.888 0.00 0.00 -0.062 Cl ATOM 7 N LIG 1 -1.207 -0.629 0.390 0.00 0.00 -0.210 NA ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 2.482 -0.631 -1.444 0.00 0.00 -0.329 N ATOM 9 H LIG 1 2.435 0.166 -2.080 0.00 0.00 +0.147 HD BRANCH 8 10 ATOM 10 C LIG 1 3.709 -0.630 -0.648 0.00 0.00 +0.103 C BRANCH 10 11 ATOM 11 C LIG 1 3.894 0.697 0.095 0.00 0.00 +0.023 C BRANCH 11 12 ATOM 12 C LIG 1 5.142 0.710 0.984 0.00 0.00 +0.036 C BRANCH 12 13 ATOM 13 C LIG 1 6.436 0.608 0.217 0.00 0.00 -0.047 A ATOM 14 C LIG 1 6.872 1.670 -0.587 0.00 0.00 +0.003 A ATOM 15 C LIG 1 8.064 1.571 -1.306 0.00 0.00 +0.000 A ATOM 16 C LIG 1 8.833 0.412 -1.226 0.00 0.00 +0.000 A ATOM 17 C LIG 1 8.412 -0.648 -0.426 0.00 0.00 +0.000 A ATOM 18 C LIG 1 7.220 -0.551 0.293 0.00 0.00 +0.003 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 3 8 BRANCH 1 19 ATOM 19 S LIG 1 -1.949 1.538 -0.997 0.00 0.00 -0.066 S BRANCH 19 20 ATOM 20 C LIG 1 -3.551 0.650 -1.052 0.00 0.00 +0.193 C BRANCH 20 21 ATOM 21 C LIG 1 -4.390 0.588 0.235 0.00 0.00 -0.016 A ATOM 22 C LIG 1 -5.785 0.247 0.166 0.00 0.00 -0.013 A ATOM 23 C LIG 1 -6.532 0.158 1.372 0.00 0.00 -0.018 A ATOM 24 C LIG 1 -7.895 -0.181 1.345 0.00 0.00 +0.008 A ATOM 25 C LIG 1 -8.550 -0.434 0.144 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -7.848 -0.348 -1.047 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -5.915 0.408 2.602 0.00 0.00 +0.008 A ATOM 28 C LIG 1 -4.572 0.751 2.666 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -6.491 -0.011 -1.037 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -3.820 0.843 1.498 0.00 0.00 +0.006 A ENDBRANCH 20 21 BRANCH 20 32 ATOM 31 O LIG 1 -3.396 -0.790 -3.002 0.00 0.00 -0.249 OA ATOM 32 C LIG 1 -3.406 -0.690 -1.780 0.00 0.00 +0.323 C BRANCH 32 33 ATOM 33 O LIG 1 -3.271 -1.783 -0.992 0.00 0.00 -0.480 OA ATOM 34 H LIG 1 -3.167 -1.564 -0.040 0.00 0.00 +0.295 HD ENDBRANCH 32 33 ENDBRANCH 20 32 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 10