REMARK Name = BDB025562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.179 -0.012 -0.882 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.300 -0.015 -2.174 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.465 0.855 -2.663 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.403 -1.037 -0.244 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -2.463 1.288 1.161 0.00 0.00 +0.241 C ATOM 6 N LIG 1 -1.100 1.385 0.975 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -0.338 1.397 -0.282 0.00 0.00 +0.164 C ATOM 8 C LIG 1 1.068 1.902 0.100 0.00 0.00 +0.065 C ATOM 9 C LIG 1 0.893 2.498 1.489 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -0.216 1.646 2.100 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -2.936 1.282 2.304 0.00 0.00 -0.273 OA BRANCH 9 12 ATOM 12 O LIG 1 0.476 3.858 1.339 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 0.237 4.189 2.223 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -3.384 1.223 -0.064 0.00 0.00 +0.197 C BRANCH 14 19 ATOM 15 C LIG 1 -4.050 -3.685 -1.010 0.00 0.00 +0.069 C ATOM 16 C LIG 1 -3.787 -2.232 -1.024 0.00 0.00 +0.083 A ATOM 17 C LIG 1 -3.792 -1.323 0.018 0.00 0.00 +0.060 A ATOM 18 C LIG 1 -4.046 -1.514 1.462 0.00 0.00 +0.067 C ATOM 19 N LIG 1 -3.460 -0.135 -0.588 0.00 0.00 -0.236 N ATOM 20 N LIG 1 -3.261 -0.314 -1.916 0.00 0.00 -0.065 NA ATOM 21 N LIG 1 -3.471 -1.590 -2.188 0.00 0.00 -0.134 NA ENDBRANCH 14 19 BRANCH 14 22 ATOM 22 C LIG 1 -4.790 1.833 0.229 0.00 0.00 +0.016 C ATOM 23 C LIG 1 -4.678 3.331 0.552 0.00 0.00 +0.010 C ATOM 24 C LIG 1 -5.765 1.666 -0.946 0.00 0.00 +0.010 C ENDBRANCH 14 22 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 25 ATOM 25 C LIG 1 0.675 -1.256 -2.860 0.00 0.00 +0.163 C BRANCH 25 26 ATOM 26 C LIG 1 -0.035 -1.249 -4.222 0.00 0.00 +0.231 C ATOM 27 O LIG 1 0.522 -1.019 -5.292 0.00 0.00 -0.274 OA ATOM 28 N LIG 1 -1.382 -1.463 -4.178 0.00 0.00 -0.328 N ATOM 29 H LIG 1 -1.904 -1.344 -5.036 0.00 0.00 +0.145 HD ATOM 30 H LIG 1 -1.913 -1.322 -3.315 0.00 0.00 +0.145 HD ENDBRANCH 25 26 BRANCH 25 31 ATOM 31 C LIG 1 2.202 -1.356 -3.050 0.00 0.00 +0.067 C BRANCH 31 32 ATOM 32 C LIG 1 3.025 -1.218 -1.785 0.00 0.00 -0.045 A ATOM 33 C LIG 1 4.114 -0.339 -1.756 0.00 0.00 +0.004 A ATOM 34 C LIG 1 4.870 -0.176 -0.590 0.00 0.00 +0.009 A ATOM 35 C LIG 1 4.567 -0.889 0.581 0.00 0.00 -0.018 A ATOM 36 C LIG 1 3.493 -1.791 0.531 0.00 0.00 +0.009 A ATOM 37 C LIG 1 2.740 -1.962 -0.636 0.00 0.00 +0.004 A BRANCH 35 38 ATOM 38 C LIG 1 5.346 -0.693 1.819 0.00 0.00 -0.018 A ATOM 39 C LIG 1 5.802 -1.786 2.574 0.00 0.00 +0.008 A ATOM 40 C LIG 1 6.543 -1.600 3.745 0.00 0.00 +0.001 A ATOM 41 C LIG 1 6.844 -0.314 4.183 0.00 0.00 +0.000 A ATOM 42 C LIG 1 6.402 0.785 3.453 0.00 0.00 +0.001 A ATOM 43 C LIG 1 5.660 0.597 2.283 0.00 0.00 +0.008 A ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 2 25 TORSDOF 10