REMARK Name = BDB064719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.396 5.108 -2.248 0.00 0.00 -0.274 OA ATOM 2 C LIG 1 -1.379 4.138 -1.493 0.00 0.00 +0.231 C ATOM 3 N LIG 1 -2.179 4.134 -0.372 0.00 0.00 -0.313 N ATOM 4 H LIG 1 -2.868 4.878 -0.367 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 -2.430 2.931 0.399 0.00 0.00 +0.123 C ATOM 6 C LIG 1 -1.202 2.017 0.456 0.00 0.00 +0.128 C ATOM 7 N LIG 1 -0.724 1.779 -0.908 0.00 0.00 -0.275 N ATOM 8 C LIG 1 -1.160 0.690 -1.656 0.00 0.00 +0.311 C ATOM 9 N LIG 1 -1.394 -0.473 -0.939 0.00 0.00 -0.230 N ATOM 10 C LIG 1 -2.346 -1.446 -1.432 0.00 0.00 +0.143 C ATOM 11 C LIG 1 -2.035 -2.707 -0.575 0.00 0.00 +0.162 C ATOM 12 N LIG 1 -0.648 -2.472 -0.071 0.00 0.00 -0.258 NA ATOM 13 C LIG 1 -0.382 -1.232 -0.344 0.00 0.00 +0.132 C ATOM 14 O LIG 1 -1.283 0.732 -2.878 0.00 0.00 -0.252 OA ATOM 15 C LIG 1 -0.351 3.002 -1.625 0.00 0.00 +0.205 C ENDROOT BRANCH 13 16 ATOM 16 C LIG 1 0.940 -0.661 -0.048 0.00 0.00 +0.016 A ATOM 17 C LIG 1 1.325 -0.497 1.280 0.00 0.00 +0.026 A ATOM 18 C LIG 1 2.585 0.049 1.590 0.00 0.00 +0.059 A ATOM 19 C LIG 1 2.856 0.202 3.037 0.00 0.00 +0.246 C ATOM 20 N LIG 1 3.518 1.318 3.454 0.00 0.00 -0.303 N ATOM 21 H LIG 1 3.746 1.350 4.442 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 3.973 2.366 2.578 0.00 0.00 +0.201 C ATOM 23 C LIG 1 5.150 1.818 1.791 0.00 0.00 +0.241 C ATOM 24 N LIG 1 4.840 0.874 0.794 0.00 0.00 -0.238 N ATOM 25 O LIG 1 6.285 2.215 2.070 0.00 0.00 -0.273 OA ATOM 26 O LIG 1 2.449 -0.625 3.844 0.00 0.00 -0.270 OA ATOM 27 C LIG 1 3.505 0.366 0.566 0.00 0.00 +0.053 A ATOM 28 C LIG 1 3.076 0.183 -0.770 0.00 0.00 +0.025 A ATOM 29 C LIG 1 1.812 -0.327 -1.079 0.00 0.00 +0.013 A BRANCH 24 30 ATOM 30 C LIG 1 5.888 0.361 -0.056 0.00 0.00 +0.041 A ATOM 31 C LIG 1 5.896 -0.986 -0.464 0.00 0.00 +0.024 A ATOM 32 C LIG 1 6.909 -1.488 -1.288 0.00 0.00 +0.002 A ATOM 33 C LIG 1 7.937 -0.654 -1.714 0.00 0.00 +0.000 A ATOM 34 C LIG 1 7.957 0.678 -1.312 0.00 0.00 +0.002 A ATOM 35 C LIG 1 6.944 1.179 -0.486 0.00 0.00 +0.024 A ENDBRANCH 24 30 ENDBRANCH 13 16 BRANCH 10 36 ATOM 36 C LIG 1 -3.773 -0.927 -1.468 0.00 0.00 -0.024 A ATOM 37 C LIG 1 -4.523 -1.039 -2.650 0.00 0.00 +0.007 A ATOM 38 C LIG 1 -5.839 -0.572 -2.708 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -6.418 0.009 -1.583 0.00 0.00 +0.041 A ATOM 40 CL LIG 1 -8.040 0.578 -1.652 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 -5.692 0.132 -0.403 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -4.374 -0.328 -0.347 0.00 0.00 +0.007 A ENDBRANCH 10 36 BRANCH 11 43 ATOM 43 C LIG 1 -2.995 -3.076 0.545 0.00 0.00 -0.021 A ATOM 44 C LIG 1 -2.732 -2.762 1.889 0.00 0.00 +0.007 A ATOM 45 C LIG 1 -3.643 -3.098 2.894 0.00 0.00 +0.020 A ATOM 46 C LIG 1 -4.826 -3.754 2.566 0.00 0.00 +0.041 A ATOM 47 CL LIG 1 -5.952 -4.159 3.802 0.00 0.00 -0.084 Cl ATOM 48 C LIG 1 -5.102 -4.086 1.242 0.00 0.00 +0.020 A ATOM 49 C LIG 1 -4.189 -3.753 0.238 0.00 0.00 +0.007 A ENDBRANCH 11 43 TORSDOF 4