REMARK Name = BDB060040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.643 -0.716 0.187 0.00 0.00 +0.235 C ATOM 2 N LIG 1 -0.385 -0.953 -1.147 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.992 -1.068 -1.670 0.00 0.00 +0.165 C ATOM 4 C LIG 1 0.823 -1.671 -3.078 0.00 0.00 +0.068 C ATOM 5 C LIG 1 -0.568 -2.307 -3.074 0.00 0.00 +0.081 C ATOM 6 C LIG 1 -0.540 -3.740 -2.540 0.00 0.00 +0.043 C ATOM 7 C LIG 1 -1.350 -1.361 -2.156 0.00 0.00 +0.143 C ATOM 8 O LIG 1 0.280 -0.505 0.981 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 1.815 0.244 -1.782 0.00 0.00 +0.234 C ATOM 10 N LIG 1 1.601 1.167 -0.791 0.00 0.00 -0.310 N ATOM 11 H LIG 1 1.093 0.861 0.035 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 2.695 0.387 -2.631 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 2.361 2.384 -0.673 0.00 0.00 +0.139 C BRANCH 13 14 ATOM 14 C LIG 1 3.577 2.190 0.196 0.00 0.00 -0.030 A ATOM 15 C LIG 1 4.813 1.858 -0.378 0.00 0.00 +0.013 A ATOM 16 C LIG 1 5.960 1.665 0.413 0.00 0.00 -0.013 A ATOM 17 C LIG 1 5.879 1.797 1.817 0.00 0.00 +0.022 A ATOM 18 C LIG 1 7.072 1.601 2.557 0.00 0.00 +0.124 A ATOM 19 N LIG 1 8.255 1.298 1.986 0.00 0.00 -0.240 NA ATOM 20 C LIG 1 8.289 1.176 0.645 0.00 0.00 +0.113 A ATOM 21 C LIG 1 4.620 2.112 2.386 0.00 0.00 +0.012 A ATOM 22 C LIG 1 7.187 1.346 -0.174 0.00 0.00 +0.028 A ATOM 23 C LIG 1 3.486 2.301 1.587 0.00 0.00 +0.006 A BRANCH 18 24 ATOM 24 N LIG 1 7.085 1.717 3.960 0.00 0.00 -0.343 N ATOM 25 H LIG 1 6.440 1.038 4.351 0.00 0.00 +0.144 HD ATOM 26 H LIG 1 6.769 2.647 4.212 0.00 0.00 +0.144 HD ENDBRANCH 18 24 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 3 9 BRANCH 5 27 ATOM 27 O LIG 1 -1.100 -2.308 -4.394 0.00 0.00 -0.387 OA ATOM 28 H LIG 1 -1.948 -2.785 -4.390 0.00 0.00 +0.210 HD ENDBRANCH 5 27 BRANCH 1 29 ATOM 29 C LIG 1 -2.111 -0.686 0.663 0.00 0.00 +0.165 C BRANCH 29 30 ATOM 30 C LIG 1 -2.606 -2.114 1.040 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -4.119 -2.221 0.796 0.00 0.00 +0.009 C BRANCH 30 33 ATOM 32 C LIG 1 -0.851 -2.761 2.832 0.00 0.00 +0.004 C ATOM 33 C LIG 1 -2.322 -2.599 2.483 0.00 0.00 +0.002 C ENDBRANCH 30 33 ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 N LIG 1 -2.289 0.257 1.804 0.00 0.00 -0.182 NA ATOM 35 H LIG 1 -1.683 0.023 2.598 0.00 0.00 +0.148 HD BRANCH 34 36 ATOM 36 S LIG 1 -2.075 1.904 1.497 0.00 0.00 +0.034 S ATOM 37 O LIG 1 -1.327 2.065 0.269 0.00 0.00 -0.158 OA ATOM 38 O LIG 1 -1.562 2.437 2.742 0.00 0.00 -0.158 OA BRANCH 36 39 ATOM 39 C LIG 1 -3.748 2.542 1.296 0.00 0.00 +0.220 C BRANCH 39 40 ATOM 40 C LIG 1 -4.449 1.933 0.108 0.00 0.00 -0.025 A ATOM 41 C LIG 1 -4.055 2.242 -1.205 0.00 0.00 +0.007 A ATOM 42 C LIG 1 -4.709 1.671 -2.299 0.00 0.00 +0.020 A ATOM 43 C LIG 1 -5.777 0.803 -2.090 0.00 0.00 +0.041 A ATOM 44 CL LIG 1 -6.572 0.085 -3.435 0.00 0.00 -0.084 Cl ATOM 45 C LIG 1 -6.201 0.509 -0.796 0.00 0.00 +0.020 A ATOM 46 C LIG 1 -5.541 1.073 0.299 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 29 34 ENDBRANCH 1 29 TORSDOF 12