REMARK Name = BDB061804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.884 1.326 -1.740 0.00 0.00 +0.161 C ATOM 2 N LIG 1 3.788 1.104 -0.787 0.00 0.00 -0.298 N ATOM 3 C LIG 1 2.510 0.890 -1.271 0.00 0.00 +0.149 A ATOM 4 C LIG 1 2.319 0.493 -2.592 0.00 0.00 +0.095 A ATOM 5 C LIG 1 1.003 0.271 -2.950 0.00 0.00 +0.141 A ATOM 6 N LIG 1 -0.044 0.407 -2.114 0.00 0.00 -0.221 NA ATOM 7 C LIG 1 0.226 0.783 -0.861 0.00 0.00 +0.221 A ATOM 8 N LIG 1 3.421 0.276 -3.472 0.00 0.00 -0.269 N ATOM 9 C LIG 1 3.208 -0.337 -4.772 0.00 0.00 +0.138 C ATOM 10 N LIG 1 1.469 1.036 -0.424 0.00 0.00 -0.197 NA ATOM 11 C LIG 1 4.724 0.504 -3.035 0.00 0.00 +0.240 C ATOM 12 O LIG 1 5.713 0.158 -3.687 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 6.324 3.198 -2.697 0.00 0.00 +0.006 C ATOM 14 C LIG 1 4.978 2.825 -2.083 0.00 0.00 +0.028 C ENDBRANCH 1 14 BRANCH 7 15 ATOM 15 N LIG 1 -0.773 0.934 0.092 0.00 0.00 -0.281 N ATOM 16 H LIG 1 -0.374 1.219 0.977 0.00 0.00 +0.155 HD BRANCH 15 17 ATOM 17 C LIG 1 -2.121 0.555 0.167 0.00 0.00 +0.076 A ATOM 18 C LIG 1 -2.826 0.824 1.360 0.00 0.00 +0.142 A ATOM 19 C LIG 1 -4.167 0.441 1.514 0.00 0.00 +0.059 A ATOM 20 C LIG 1 -4.852 -0.182 0.463 0.00 0.00 +0.021 A ATOM 21 C LIG 1 -4.168 -0.398 -0.739 0.00 0.00 +0.013 A ATOM 22 C LIG 1 -2.823 -0.035 -0.884 0.00 0.00 +0.028 A BRANCH 20 23 ATOM 23 C LIG 1 -6.248 -0.618 0.582 0.00 0.00 +0.139 A ATOM 24 N LIG 1 -6.907 -0.792 1.778 0.00 0.00 -0.338 N ATOM 25 H LIG 1 -6.509 -0.655 2.694 0.00 0.00 +0.167 HD ATOM 26 C LIG 1 -8.185 -1.223 1.528 0.00 0.00 +0.067 A ATOM 27 C LIG 1 -8.258 -1.305 0.141 0.00 0.00 +0.102 A ATOM 28 C LIG 1 -9.463 -1.731 -0.454 0.00 0.00 +0.064 A ATOM 29 C LIG 1 -10.544 -2.060 0.386 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -10.434 -1.965 1.776 0.00 0.00 +0.003 A ATOM 31 C LIG 1 -9.245 -1.542 2.379 0.00 0.00 +0.028 A ATOM 32 N LIG 1 -7.051 -0.932 -0.420 0.00 0.00 -0.227 NA BRANCH 28 33 ATOM 33 C LIG 1 -9.622 -1.843 -1.922 0.00 0.00 +0.244 C ATOM 34 O LIG 1 -10.672 -2.229 -2.425 0.00 0.00 -0.270 OA ATOM 35 N LIG 1 -8.555 -1.499 -2.700 0.00 0.00 -0.325 N ATOM 36 H LIG 1 -7.682 -1.180 -2.283 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -8.635 -1.567 -3.703 0.00 0.00 +0.145 HD ENDBRANCH 28 33 ENDBRANCH 20 23 BRANCH 18 38 ATOM 38 O LIG 1 -2.100 1.421 2.369 0.00 0.00 -0.493 OA ATOM 39 C LIG 1 -2.827 2.378 3.136 0.00 0.00 +0.277 C ENDBRANCH 18 38 ENDBRANCH 15 17 ENDBRANCH 7 15 BRANCH 2 40 ATOM 40 C LIG 1 4.030 1.339 0.633 0.00 0.00 +0.146 C BRANCH 40 41 ATOM 41 C LIG 1 4.476 0.063 1.321 0.00 0.00 +0.012 A ATOM 42 C LIG 1 5.830 -0.209 1.583 0.00 0.00 +0.128 A ATOM 43 C LIG 1 6.181 -1.410 2.211 0.00 0.00 +0.091 A ATOM 44 C LIG 1 5.210 -2.347 2.575 0.00 0.00 +0.124 A ATOM 45 C LIG 1 3.870 -2.082 2.312 0.00 0.00 +0.046 A ATOM 46 C LIG 1 3.508 -0.886 1.689 0.00 0.00 +0.012 A BRANCH 42 47 ATOM 47 O LIG 1 6.725 0.755 1.201 0.00 0.00 -0.495 OA ATOM 48 C LIG 1 8.109 0.428 1.271 0.00 0.00 +0.277 C ENDBRANCH 42 47 BRANCH 44 49 ATOM 49 O LIG 1 5.701 -3.473 3.180 0.00 0.00 -0.495 OA ATOM 50 C LIG 1 4.753 -4.455 3.576 0.00 0.00 +0.277 C ENDBRANCH 44 49 ENDBRANCH 40 41 ENDBRANCH 2 40 TORSDOF 10