REMARK Name = BDB059838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.339 1.380 0.454 0.00 0.00 +0.199 A ATOM 2 N LIG 1 -1.453 2.173 0.239 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -2.531 1.339 0.105 0.00 0.00 +0.133 A ATOM 4 C LIG 1 -2.041 0.066 0.216 0.00 0.00 +0.157 A ATOM 5 N LIG 1 -0.690 0.101 0.414 0.00 0.00 -0.207 NA ENDROOT BRANCH 1 7 ATOM 6 O LIG 1 1.208 2.993 1.199 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 1.014 1.856 0.761 0.00 0.00 +0.282 C ATOM 8 N LIG 1 2.102 0.993 0.566 0.00 0.00 -0.295 N ATOM 9 C LIG 1 2.032 -0.270 -0.171 0.00 0.00 +0.108 C ATOM 10 C LIG 1 3.386 -0.678 -0.747 0.00 0.00 +0.024 C ATOM 11 C LIG 1 4.491 -0.781 0.329 0.00 0.00 +0.009 C ATOM 12 C LIG 1 4.214 0.171 1.509 0.00 0.00 +0.024 C ATOM 13 C LIG 1 3.408 1.390 1.080 0.00 0.00 +0.108 C BRANCH 11 14 ATOM 14 C LIG 1 4.710 -2.229 0.821 0.00 0.00 +0.057 C ATOM 15 N LIG 1 5.209 -3.104 -0.251 0.00 0.00 -0.313 NA ATOM 16 H LIG 1 4.439 -3.473 -0.811 0.00 0.00 +0.122 HD ATOM 17 C LIG 1 5.957 -4.202 0.370 0.00 0.00 +0.081 C ATOM 18 C LIG 1 6.140 -3.834 1.832 0.00 0.00 +0.017 C ATOM 19 C LIG 1 5.787 -2.361 1.890 0.00 0.00 +0.020 C ENDBRANCH 11 14 ENDBRANCH 1 7 BRANCH 2 20 ATOM 20 C LIG 1 -1.493 3.628 0.219 0.00 0.00 +0.089 C ATOM 21 C LIG 1 -2.559 4.250 -0.709 0.00 0.00 +0.025 C ATOM 22 C LIG 1 -3.601 4.850 0.226 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -2.768 5.338 1.397 0.00 0.00 +0.002 C ATOM 24 C LIG 1 -1.776 4.205 1.617 0.00 0.00 +0.025 C ENDBRANCH 2 20 BRANCH 4 25 ATOM 25 N LIG 1 -2.667 -1.164 0.163 0.00 0.00 -0.198 N ATOM 26 H LIG 1 -2.100 -1.924 0.529 0.00 0.00 +0.175 HD BRANCH 25 27 ATOM 27 S LIG 1 -4.309 -1.429 0.325 0.00 0.00 +0.077 S ATOM 28 O LIG 1 -4.423 -2.587 1.193 0.00 0.00 -0.150 OA ATOM 29 O LIG 1 -5.046 -0.222 0.629 0.00 0.00 -0.150 OA BRANCH 27 30 ATOM 30 C LIG 1 -4.765 -1.967 -1.307 0.00 0.00 +0.152 A ATOM 31 C LIG 1 -4.821 -1.078 -2.380 0.00 0.00 +0.162 A ATOM 32 C LIG 1 -5.212 -1.547 -3.642 0.00 0.00 +0.085 A ATOM 33 CL LIG 1 -5.288 -0.465 -4.986 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -5.543 -2.887 -3.837 0.00 0.00 +0.039 A ATOM 35 C LIG 1 -5.486 -3.765 -2.759 0.00 0.00 +0.021 A ATOM 36 BR LIG 1 -5.932 -5.585 -3.012 0.00 0.00 -0.050 Br ATOM 37 C LIG 1 -5.105 -3.317 -1.495 0.00 0.00 +0.048 A BRANCH 31 38 ATOM 38 O LIG 1 -4.492 0.238 -2.219 0.00 0.00 -0.503 OA ATOM 39 H LIG 1 -4.655 0.702 -3.061 0.00 0.00 +0.292 HD ENDBRANCH 31 38 ENDBRANCH 27 30 ENDBRANCH 25 27 ENDBRANCH 4 25 TORSDOF 7