REMARK Name = BDB030696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.757 -0.087 -0.333 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -3.471 0.934 0.340 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -2.775 2.059 0.799 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -1.398 2.174 0.593 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -0.695 1.163 -0.079 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -1.380 0.030 -0.542 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -4.869 0.778 0.512 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -5.309 0.742 1.931 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -6.232 1.927 2.293 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -7.436 2.022 1.439 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -8.046 3.344 1.552 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -7.138 1.670 0.032 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -5.639 1.715 -0.342 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 0.704 1.299 -0.279 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.385 2.384 0.175 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.664 2.243 -0.142 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 2.808 1.056 -0.814 0.00 0.00 +0.167 A ATOM 18 C LIG 1 1.575 0.447 -0.912 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.080 0.569 -1.326 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.143 1.395 -1.026 0.00 0.00 -0.310 N ATOM 21 H LIG 1 4.912 2.300 -0.630 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.181 -0.468 -1.972 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.464 1.158 -1.565 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.550 1.924 -0.814 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 7.783 1.426 0.621 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 8.218 0.025 0.712 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 8.242 -0.454 2.112 0.00 0.00 +0.112 C ATOM 28 C LIG 1 9.646 -0.440 2.738 0.00 0.00 +0.175 C ATOM 29 O LIG 1 10.594 -1.249 2.028 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 10.258 -1.423 0.645 0.00 0.00 +0.175 C ATOM 31 C LIG 1 9.527 -0.204 0.061 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 33 ATOM 32 C LIG 1 -3.121 -2.330 -1.401 0.00 0.00 +0.251 C ATOM 33 N LIG 1 -3.529 -1.196 -0.741 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -4.509 -1.084 -0.483 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -1.981 -2.584 -1.774 0.00 0.00 -0.270 OA BRANCH 32 40 ATOM 36 C LIG 1 -7.822 -4.043 -2.508 0.00 0.00 +0.048 C ATOM 37 C LIG 1 -6.388 -4.238 -2.100 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -5.492 -3.153 -1.977 0.00 0.00 +0.060 A ATOM 39 CL LIG 1 -6.054 -1.555 -2.364 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 -4.158 -3.369 -1.608 0.00 0.00 +0.074 A ATOM 41 C LIG 1 -3.752 -4.683 -1.426 0.00 0.00 +0.127 A ATOM 42 N LIG 1 -4.568 -5.751 -1.557 0.00 0.00 -0.242 NA ATOM 43 C LIG 1 -5.852 -5.507 -1.891 0.00 0.00 +0.134 A ATOM 44 CL LIG 1 -6.762 -6.958 -2.057 0.00 0.00 -0.062 Cl ENDBRANCH 32 40 ENDBRANCH 1 33 TORSDOF 9