REMARK Name = BDB016895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.709 -0.771 0.428 0.00 0.00 +0.146 A ATOM 2 N LIG 1 1.963 0.350 0.077 0.00 0.00 -0.339 N ATOM 3 H LIG 1 2.352 1.201 -0.310 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 0.675 0.045 0.338 0.00 0.00 +0.074 A ATOM 5 C LIG 1 -0.654 0.652 0.210 0.00 0.00 +0.161 C ATOM 6 N LIG 1 -1.504 -0.473 0.750 0.00 0.00 -0.252 N ATOM 7 C LIG 1 -0.697 -1.610 1.111 0.00 0.00 +0.272 C ATOM 8 O LIG 1 -1.029 -2.688 1.575 0.00 0.00 -0.268 OA ATOM 9 C LIG 1 0.659 -1.217 0.823 0.00 0.00 +0.149 A ATOM 10 N LIG 1 1.912 -1.734 0.893 0.00 0.00 -0.223 NA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.881 -0.344 0.967 0.00 0.00 +0.058 A ATOM 12 C LIG 1 -3.574 0.764 0.627 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -4.947 0.842 0.857 0.00 0.00 -0.282 N ATOM 14 C LIG 1 -5.687 -0.156 1.462 0.00 0.00 +0.203 A ATOM 15 N LIG 1 -6.941 0.231 1.562 0.00 0.00 -0.126 NA ATOM 16 N LIG 1 -7.046 1.480 0.996 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 -4.993 -1.341 1.833 0.00 0.00 +0.166 A ATOM 18 C LIG 1 -5.853 1.841 0.568 0.00 0.00 +0.135 A ATOM 19 C LIG 1 -5.515 3.100 -0.126 0.00 0.00 +0.088 C ATOM 20 C LIG 1 -3.663 -1.427 1.589 0.00 0.00 +0.074 A BRANCH 17 21 ATOM 21 O LIG 1 -5.798 -2.291 2.410 0.00 0.00 -0.491 OA ATOM 22 C LIG 1 -5.192 -3.493 2.855 0.00 0.00 +0.277 C ENDBRANCH 17 21 ENDBRANCH 6 11 BRANCH 5 23 ATOM 23 C LIG 1 -0.946 1.062 -1.221 0.00 0.00 -0.021 A ATOM 24 C LIG 1 -1.280 0.126 -2.215 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -1.526 0.536 -3.527 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -1.432 1.886 -3.861 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -1.735 2.389 -5.475 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -1.091 2.828 -2.894 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -0.844 2.418 -1.582 0.00 0.00 +0.007 A ENDBRANCH 5 23 BRANCH 1 33 ATOM 30 C LIG 1 6.853 -1.161 0.037 0.00 0.00 +0.321 A ATOM 31 N LIG 1 6.331 0.020 -0.311 0.00 0.00 -0.159 NA ATOM 32 C LIG 1 4.995 0.143 -0.179 0.00 0.00 +0.231 A ATOM 33 C LIG 1 4.160 -0.863 0.285 0.00 0.00 +0.097 A ATOM 34 C LIG 1 4.823 -2.031 0.613 0.00 0.00 +0.133 A ATOM 35 N LIG 1 6.158 -2.207 0.504 0.00 0.00 -0.202 NA BRANCH 30 37 ATOM 36 C LIG 1 8.727 -2.545 0.184 0.00 0.00 +0.280 C ATOM 37 O LIG 1 8.218 -1.251 -0.117 0.00 0.00 -0.466 OA ENDBRANCH 30 37 BRANCH 32 38 ATOM 38 O LIG 1 4.415 1.353 -0.534 0.00 0.00 -0.479 OA ATOM 39 C LIG 1 5.370 2.363 -0.845 0.00 0.00 +0.279 C ENDBRANCH 32 38 ENDBRANCH 1 33 TORSDOF 6