REMARK Name = BDB009999 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.424 -1.736 -0.622 0.00 0.00 +0.148 A ATOM 2 N LIG 1 0.390 -1.168 0.106 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.409 -0.471 -0.777 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.121 -0.781 -2.018 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.346 -0.309 -3.184 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.369 0.544 -2.999 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.935 0.922 -1.835 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.490 0.401 -0.679 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.199 -1.602 -1.917 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.490 -1.702 0.811 0.00 0.00 +0.131 A ATOM 11 C LIG 1 2.625 -2.370 -0.072 0.00 0.00 +0.059 A ATOM 12 C LIG 1 2.961 -3.667 -0.489 0.00 0.00 +0.018 A ATOM 13 C LIG 1 4.110 -4.308 -0.001 0.00 0.00 -0.050 A ATOM 14 C LIG 1 4.429 -5.709 -0.433 0.00 0.00 +0.044 C ATOM 15 C LIG 1 4.924 -3.642 0.923 0.00 0.00 +0.007 A ATOM 16 C LIG 1 4.616 -2.343 1.327 0.00 0.00 +0.046 A BRANCH 10 17 ATOM 17 O LIG 1 3.217 -0.439 1.273 0.00 0.00 -0.491 OA BRANCH 17 18 ATOM 18 C LIG 1 3.645 0.562 0.333 0.00 0.00 +0.231 C BRANCH 18 19 ATOM 19 C LIG 1 3.061 1.892 0.804 0.00 0.00 +0.069 C BRANCH 19 20 ATOM 20 C LIG 1 3.384 3.036 -0.149 0.00 0.00 +0.163 C BRANCH 20 22 ATOM 21 C LIG 1 1.486 3.162 -1.575 0.00 0.00 +0.193 C ATOM 22 O LIG 1 2.857 2.804 -1.453 0.00 0.00 -0.383 OA ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 10 17 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 -1.913 1.146 -4.266 0.00 0.00 +0.375 C ATOM 24 O LIG 1 -2.841 1.932 -4.345 0.00 0.00 -0.242 OA BRANCH 23 25 ATOM 25 O LIG 1 -1.221 0.700 -5.353 0.00 0.00 -0.475 OA ATOM 26 H LIG 1 -0.507 0.079 -5.070 0.00 0.00 +0.296 HD ENDBRANCH 23 25 ENDBRANCH 6 23 BRANCH 8 27 ATOM 27 N LIG 1 -2.062 0.743 0.535 0.00 0.00 -0.324 N ATOM 28 H LIG 1 -2.296 -0.101 1.050 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 C LIG 1 -3.149 1.732 0.628 0.00 0.00 +0.072 C ATOM 30 C LIG 1 -4.427 1.262 -0.062 0.00 0.00 +0.028 C BRANCH 29 31 ATOM 31 C LIG 1 -2.701 3.153 0.259 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -2.810 3.741 -1.181 0.00 0.00 +0.005 C ATOM 33 C LIG 1 -3.109 5.103 -0.523 0.00 0.00 +0.001 C ATOM 34 C LIG 1 -3.639 4.318 0.693 0.00 0.00 +0.005 C ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 8 27 BRANCH 2 35 ATOM 35 C LIG 1 0.218 -1.248 1.552 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 C LIG 1 -0.982 -2.072 1.973 0.00 0.00 -0.028 A ATOM 37 C LIG 1 -1.721 -1.675 3.101 0.00 0.00 +0.007 A ATOM 38 C LIG 1 -2.818 -2.422 3.536 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -3.175 -3.584 2.858 0.00 0.00 +0.041 A ATOM 40 CL LIG 1 -4.526 -4.504 3.393 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 -2.439 -4.009 1.756 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -1.341 -3.262 1.320 0.00 0.00 +0.007 A ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 13