REMARK Name = BDB041584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.955 -1.452 0.426 0.00 0.00 -0.248 N ATOM 2 C LIG 1 -0.122 -0.415 0.814 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.335 0.780 0.919 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.193 -1.016 1.084 0.00 0.00 +0.043 A ATOM 5 C LIG 1 1.117 -2.387 0.848 0.00 0.00 -0.004 A ATOM 6 C LIG 1 2.244 -3.178 1.015 0.00 0.00 +0.065 A ATOM 7 C LIG 1 3.442 -2.550 1.412 0.00 0.00 +0.020 A ATOM 8 C LIG 1 3.511 -1.157 1.638 0.00 0.00 -0.032 A ATOM 9 C LIG 1 2.356 -0.380 1.478 0.00 0.00 +0.018 A ATOM 10 C LIG 1 -0.269 -2.736 0.410 0.00 0.00 +0.152 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.150 -2.468 -0.838 0.00 0.00 +0.099 A ATOM 12 N LIG 1 -2.876 -2.516 -0.407 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 -2.301 -1.373 0.022 0.00 0.00 +0.130 A ATOM 14 C LIG 1 -3.009 -0.175 0.051 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -4.350 -0.099 -0.380 0.00 0.00 -0.031 A ATOM 16 C LIG 1 -4.899 -1.298 -0.856 0.00 0.00 +0.039 A BRANCH 15 17 ATOM 17 C LIG 1 -5.176 1.308 -0.352 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -5.078 2.115 0.984 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -6.337 1.556 1.442 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -6.680 1.222 0.069 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -4.860 2.053 -1.661 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 -5.418 3.426 -1.797 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -4.711 4.594 -1.646 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -3.325 4.749 -1.290 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -5.593 5.604 -1.881 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -6.770 5.097 -2.166 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -6.661 3.729 -2.112 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 S LIG 1 -4.874 -3.978 -1.448 0.00 0.00 -0.106 S BRANCH 28 30 ATOM 29 C LIG 1 -2.964 -5.834 -0.657 0.00 0.00 +0.015 C ATOM 30 C LIG 1 -4.251 -5.157 -0.190 0.00 0.00 +0.072 C ENDBRANCH 28 30 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 6 31 ATOM 31 C LIG 1 2.276 -4.641 0.788 0.00 0.00 +0.337 C ATOM 32 O LIG 1 3.254 -5.351 0.903 0.00 0.00 -0.245 OA BRANCH 31 33 ATOM 33 O LIG 1 1.088 -5.148 0.426 0.00 0.00 -0.477 OA ATOM 34 H LIG 1 1.264 -6.103 0.307 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 6 31 BRANCH 8 35 ATOM 35 C LIG 1 4.820 -0.503 2.035 0.00 0.00 +0.119 C BRANCH 35 36 ATOM 36 N LIG 1 5.257 0.523 1.078 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 6.386 1.297 1.596 0.00 0.00 +0.088 C ATOM 38 C LIG 1 6.609 2.555 0.732 0.00 0.00 +0.000 C ATOM 39 C LIG 1 7.999 3.133 1.004 0.00 0.00 +0.009 C ATOM 40 C LIG 1 6.402 2.280 -0.769 0.00 0.00 +0.006 C ATOM 41 C LIG 1 6.539 0.796 -1.080 0.00 0.00 +0.016 C ATOM 42 C LIG 1 5.561 -0.046 -0.248 0.00 0.00 +0.085 C ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 10