REMARK Name = BDB029851 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.784 -0.910 1.025 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -0.680 -0.390 0.137 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -2.257 -1.290 1.222 0.00 0.00 -0.228 N ATOM 4 H LIG 1 -2.534 -1.455 2.194 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 -3.142 -0.738 0.313 0.00 0.00 +0.262 C ATOM 6 O LIG 1 -2.744 -0.217 -0.728 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 -4.593 -0.785 0.637 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -5.079 -1.312 1.832 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -4.232 -1.802 2.752 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -6.449 -1.331 2.087 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 -7.052 -1.986 3.563 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -7.353 -0.823 1.151 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -6.889 -0.287 -0.056 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -5.505 -0.275 -0.302 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 -7.795 0.250 -1.060 0.00 0.00 +0.089 A ATOM 16 N LIG 1 -7.376 0.636 -2.313 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 -8.451 1.069 -2.931 0.00 0.00 +0.199 A ATOM 18 N LIG 1 -9.550 0.980 -2.130 0.00 0.00 -0.339 N ATOM 19 C LIG 1 -10.888 1.371 -2.493 0.00 0.00 +0.150 C ATOM 20 C LIG 1 -9.153 0.459 -0.929 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.145 0.023 2.302 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.155 1.401 1.868 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.842 -0.388 3.505 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 1.541 -0.579 2.385 0.00 0.00 +0.190 C BRANCH 24 28 ATOM 25 C LIG 1 5.098 0.638 0.513 0.00 0.00 +0.074 C ATOM 26 C LIG 1 4.822 -0.440 1.578 0.00 0.00 +0.022 C ATOM 27 C LIG 1 3.642 -1.328 1.192 0.00 0.00 +0.007 C ATOM 28 C LIG 1 2.326 -0.529 1.064 0.00 0.00 +0.012 C ATOM 29 C LIG 1 2.582 0.919 0.599 0.00 0.00 +0.007 C ATOM 30 C LIG 1 3.833 1.030 -0.266 0.00 0.00 +0.022 C BRANCH 25 34 ATOM 31 N LIG 1 8.243 -0.280 -1.064 0.00 0.00 -0.300 N ATOM 32 H LIG 1 7.867 -0.177 -1.994 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 7.458 0.230 -0.061 0.00 0.00 +0.300 C ATOM 34 N LIG 1 6.133 0.214 -0.424 0.00 0.00 -0.297 N ATOM 35 H LIG 1 5.892 -0.529 -1.062 0.00 0.00 +0.151 HD ATOM 36 O LIG 1 7.878 0.639 1.011 0.00 0.00 -0.253 OA BRANCH 31 38 ATOM 37 C LIG 1 10.302 1.059 -1.234 0.00 0.00 +0.024 C ATOM 38 C LIG 1 9.686 -0.297 -0.939 0.00 0.00 +0.102 C ENDBRANCH 31 38 ENDBRANCH 25 34 ENDBRANCH 24 28 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8