REMARK Name = BDB029146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.192 2.421 3.320 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -1.361 1.386 2.744 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -1.985 0.434 1.927 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -3.190 0.418 1.696 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -1.061 -0.546 1.397 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -1.196 -1.659 0.526 0.00 0.00 +0.014 A ATOM 7 C LIG 1 0.061 -2.233 0.419 0.00 0.00 +0.097 A ATOM 8 N LIG 1 0.936 -1.496 1.180 0.00 0.00 -0.322 N ATOM 9 C LIG 1 0.262 -0.463 1.772 0.00 0.00 +0.149 A ATOM 10 N LIG 1 0.844 0.461 2.573 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -0.002 1.341 3.024 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.355 -2.163 -0.186 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -3.101 -1.309 -1.009 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -4.227 -1.773 -1.712 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -4.603 -3.117 -1.575 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -3.853 -3.969 -0.750 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -4.305 -5.628 -0.577 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -2.736 -3.501 -0.062 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -4.938 -0.780 -2.572 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -4.495 0.348 -2.756 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.104 -1.166 -3.163 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.437 -2.121 -3.084 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.565 -0.524 -3.791 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -5.696 -3.617 -2.244 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -5.769 -4.564 -2.008 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 2.350 -1.776 1.352 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 3.207 -0.985 0.383 0.00 0.00 +0.237 C ATOM 28 N LIG 1 3.252 0.373 0.653 0.00 0.00 -0.283 N ATOM 29 H LIG 1 2.648 0.708 1.409 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 3.811 -1.560 -0.519 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 3.970 1.376 -0.043 0.00 0.00 +0.052 A ATOM 32 C LIG 1 3.853 2.716 0.382 0.00 0.00 +0.064 A ATOM 33 CL LIG 1 2.865 3.144 1.738 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 4.535 3.749 -0.267 0.00 0.00 +0.054 A ATOM 35 C LIG 1 5.352 3.447 -1.360 0.00 0.00 +0.128 A ATOM 36 C LIG 1 5.486 2.127 -1.798 0.00 0.00 +0.034 A ATOM 37 C LIG 1 4.797 1.100 -1.139 0.00 0.00 +0.027 A BRANCH 35 38 ATOM 38 N LIG 1 6.076 4.523 -2.047 0.00 0.00 +0.056 N ATOM 39 O LIG 1 6.773 4.216 -3.023 0.00 0.00 -0.126 OA ATOM 40 O LIG 1 5.948 5.673 -1.606 0.00 0.00 -0.126 OA ENDBRANCH 35 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7