REMARK Name = BDB033207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.714 -1.955 -1.260 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.669 -1.903 -2.252 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.720 -1.443 -1.118 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.629 0.081 -0.922 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.664 0.603 -1.546 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.869 0.031 -0.924 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.659 -1.305 -0.350 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.656 -2.116 -1.170 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.760 -2.128 -0.195 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.807 -2.856 -0.367 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.886 -2.738 -1.410 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -4.079 -3.349 -2.602 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -5.174 -4.111 -2.728 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -6.091 -4.334 -1.781 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.889 -3.682 -0.618 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.572 -2.184 0.809 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.663 -1.143 1.506 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.602 -2.039 1.703 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.527 -2.776 2.889 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.536 -2.652 3.846 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -7.607 -1.791 3.615 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -8.575 -1.685 4.535 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.686 -1.038 2.451 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -5.963 0.781 0.086 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -6.779 -0.350 0.274 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -7.609 -0.753 -0.538 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -5.674 2.851 1.511 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -5.233 1.419 1.216 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -3.713 1.310 1.100 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -6.070 1.409 -1.255 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -7.251 2.380 -1.353 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -4.792 2.040 -1.799 0.00 0.00 +0.028 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 2.503 0.972 0.021 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 3.839 0.501 0.660 0.00 0.00 +0.132 C ATOM 35 O LIG 1 4.781 0.209 -0.384 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 6.114 0.064 0.097 0.00 0.00 +0.180 C ATOM 37 C LIG 1 6.672 1.417 0.575 0.00 0.00 +0.102 C ATOM 38 C LIG 1 5.541 2.356 1.016 0.00 0.00 +0.025 C ATOM 39 C LIG 1 4.386 1.569 1.630 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 7.602 1.179 1.702 0.00 0.00 -0.185 NA ATOM 41 H LIG 1 7.178 1.058 2.622 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 8.992 2.117 1.799 0.00 0.00 +0.063 S ATOM 43 O LIG 1 8.644 3.476 1.457 0.00 0.00 -0.153 OA ATOM 44 O LIG 1 9.637 1.781 3.046 0.00 0.00 -0.153 OA BRANCH 42 45 ATOM 45 C LIG 1 10.091 1.626 0.603 0.00 0.00 +0.161 A ATOM 46 C LIG 1 10.417 0.361 0.197 0.00 0.00 +0.153 A ATOM 47 CL LIG 1 9.881 -1.176 0.687 0.00 0.00 -0.060 Cl ATOM 48 N LIG 1 11.364 0.496 -0.777 0.00 0.00 -0.254 N ATOM 49 C LIG 1 12.041 -0.546 -1.512 0.00 0.00 +0.174 C ATOM 50 N LIG 1 11.661 1.791 -1.039 0.00 0.00 -0.177 NA ATOM 51 C LIG 1 10.889 2.472 -0.182 0.00 0.00 +0.164 A ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11