REMARK Name = BDB039410 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.271 -4.806 0.028 0.00 0.00 +0.150 C ATOM 2 N LIG 1 -2.307 -3.930 -0.466 0.00 0.00 -0.335 N ATOM 3 C LIG 1 -2.164 -2.575 -0.623 0.00 0.00 +0.141 A ATOM 4 C LIG 1 -3.370 -2.071 -1.102 0.00 0.00 +0.024 A ATOM 5 C LIG 1 -3.460 -0.683 -1.333 0.00 0.00 -0.015 A ATOM 6 C LIG 1 -2.295 0.062 -1.057 0.00 0.00 +0.034 A ATOM 7 C LIG 1 -1.139 -0.552 -0.563 0.00 0.00 +0.074 A ATOM 8 C LIG 1 -4.250 -3.184 -1.238 0.00 0.00 +0.029 A ATOM 9 N LIG 1 -1.042 -1.885 -0.351 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -3.569 -4.314 -0.839 0.00 0.00 +0.088 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 0.083 0.220 -0.245 0.00 0.00 +0.001 A ATOM 12 C LIG 1 1.358 -0.331 -0.504 0.00 0.00 +0.016 A ATOM 13 C LIG 1 2.495 0.404 -0.204 0.00 0.00 -0.017 A ATOM 14 C LIG 1 3.933 0.041 -0.366 0.00 0.00 +0.144 C ATOM 15 N LIG 1 4.616 1.258 0.056 0.00 0.00 -0.282 N ATOM 16 C LIG 1 3.733 2.201 0.565 0.00 0.00 +0.248 C ATOM 17 O LIG 1 3.996 3.269 1.084 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 2.381 1.672 0.355 0.00 0.00 +0.042 A ATOM 19 C LIG 1 1.163 2.251 0.642 0.00 0.00 +0.014 A ATOM 20 C LIG 1 0.013 1.514 0.339 0.00 0.00 +0.011 A BRANCH 15 21 ATOM 21 C LIG 1 6.050 1.331 0.305 0.00 0.00 +0.163 C ATOM 22 C LIG 1 6.477 0.493 1.522 0.00 0.00 +0.240 C ATOM 23 O LIG 1 5.700 -0.010 2.330 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 7.835 0.315 1.663 0.00 0.00 -0.255 N ATOM 25 H LIG 1 8.105 -0.253 2.456 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 8.755 0.347 0.646 0.00 0.00 +0.219 C ATOM 27 O LIG 1 9.850 -0.194 0.764 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 8.352 1.094 -0.604 0.00 0.00 +0.098 C ATOM 29 C LIG 1 6.873 0.902 -0.906 0.00 0.00 +0.041 C ENDBRANCH 15 21 ENDBRANCH 7 11 BRANCH 5 30 ATOM 30 C LIG 1 -4.700 -0.013 -1.867 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 N LIG 1 -5.147 1.085 -1.024 0.00 0.00 -0.326 N ATOM 32 C LIG 1 -5.701 0.994 0.230 0.00 0.00 +0.069 A ATOM 33 C LIG 1 -5.965 2.318 0.577 0.00 0.00 +0.089 A ATOM 34 C LIG 1 -6.538 2.603 1.825 0.00 0.00 +0.030 A ATOM 35 C LIG 1 -6.830 1.543 2.691 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -6.556 0.225 2.323 0.00 0.00 +0.002 A ATOM 37 N LIG 1 -5.596 3.176 -0.430 0.00 0.00 -0.236 NA ATOM 38 C LIG 1 -5.985 -0.081 1.082 0.00 0.00 +0.028 A ATOM 39 C LIG 1 -5.120 2.406 -1.381 0.00 0.00 +0.200 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 4