REMARK Name = BDB031839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.283 -1.998 1.579 0.00 0.00 -0.041 A ATOM 2 C LIG 1 0.738 -1.321 2.686 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -0.437 -0.580 2.507 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -1.102 -0.486 1.292 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -2.229 0.359 1.547 0.00 0.00 +0.153 A ATOM 6 N LIG 1 -2.266 0.729 2.830 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 -0.573 -1.175 0.185 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -1.176 0.175 3.373 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -0.994 0.348 4.355 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 0.604 -1.923 0.350 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 3.934 0.883 -0.981 0.00 0.00 +0.120 A ATOM 12 C LIG 1 3.561 0.015 0.055 0.00 0.00 +0.052 A ATOM 13 C LIG 1 4.009 -1.298 0.041 0.00 0.00 -0.007 A ATOM 14 C LIG 1 3.819 -2.466 0.967 0.00 0.00 +0.081 C ATOM 15 C LIG 1 2.545 -2.820 1.708 0.00 0.00 +0.040 C ATOM 16 C LIG 1 4.645 -3.567 0.341 0.00 0.00 +0.228 C ATOM 17 N LIG 1 5.200 -3.051 -0.816 0.00 0.00 -0.284 N ATOM 18 H LIG 1 5.806 -3.589 -1.416 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 4.779 -4.692 0.791 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 3.751 -2.287 2.456 0.00 0.00 +0.031 C ATOM 21 C LIG 1 4.841 -1.715 -1.007 0.00 0.00 +0.038 A ATOM 22 C LIG 1 5.230 -0.890 -2.041 0.00 0.00 +0.027 A ATOM 23 C LIG 1 4.763 0.428 -2.023 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 3.774 3.086 -1.874 0.00 0.00 +0.277 C ATOM 25 O LIG 1 3.426 2.149 -0.862 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -3.129 0.663 0.579 0.00 0.00 -0.281 N ATOM 27 H LIG 1 -2.994 0.248 -0.326 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -4.113 1.662 0.572 0.00 0.00 +0.153 A ATOM 29 C LIG 1 -5.137 1.712 -0.390 0.00 0.00 +0.108 A ATOM 30 C LIG 1 -6.030 2.784 -0.389 0.00 0.00 +0.095 A ATOM 31 C LIG 1 -6.935 2.614 -1.461 0.00 0.00 +0.047 A ATOM 32 C LIG 1 -6.609 1.433 -2.085 0.00 0.00 +0.088 A ATOM 33 N LIG 1 -5.989 3.789 0.504 0.00 0.00 -0.216 NA ATOM 34 C LIG 1 -5.008 3.639 1.395 0.00 0.00 +0.225 A ATOM 35 CL LIG 1 -4.886 4.872 2.575 0.00 0.00 -0.041 Cl ATOM 36 N LIG 1 -5.545 0.878 -1.415 0.00 0.00 -0.346 N ATOM 37 C LIG 1 -5.006 -0.426 -1.733 0.00 0.00 +0.149 C ATOM 38 N LIG 1 -4.091 2.669 1.473 0.00 0.00 -0.200 NA ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 4