REMARK Name = BDB045070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.428 1.356 -2.081 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -1.434 0.709 -0.866 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -2.433 0.030 -0.255 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -3.350 -0.030 -0.693 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -2.324 -0.425 1.054 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -3.567 -1.034 1.656 0.00 0.00 +0.058 C ATOM 7 C LIG 1 -3.275 -1.990 2.823 0.00 0.00 -0.023 C ATOM 8 C LIG 1 -2.651 -3.307 2.319 0.00 0.00 +0.011 C ATOM 9 C LIG 1 -4.600 -2.333 3.535 0.00 0.00 +0.011 C ATOM 10 C LIG 1 -2.329 -1.298 3.818 0.00 0.00 +0.086 C ATOM 11 C LIG 1 -1.104 -0.681 3.171 0.00 0.00 +0.162 C ATOM 12 O LIG 1 -0.106 -0.433 3.845 0.00 0.00 -0.292 OA ATOM 13 C LIG 1 -1.158 -0.306 1.737 0.00 0.00 +0.027 C ATOM 14 C LIG 1 0.125 0.260 1.118 0.00 0.00 +0.123 C ATOM 15 C LIG 1 -0.173 0.863 -0.239 0.00 0.00 +0.007 A ATOM 16 C LIG 1 0.597 1.628 -1.091 0.00 0.00 +0.089 A ATOM 17 N LIG 1 -0.163 1.913 -2.201 0.00 0.00 -0.354 N ATOM 18 H LIG 1 0.141 2.459 -3.001 0.00 0.00 +0.166 HD ENDROOT BRANCH 14 19 ATOM 19 C LIG 1 1.219 -0.760 0.990 0.00 0.00 +0.118 A ATOM 20 O LIG 1 2.430 -0.435 1.533 0.00 0.00 -0.452 OA ATOM 21 C LIG 1 3.261 -1.504 1.351 0.00 0.00 +0.169 A ATOM 22 C LIG 1 2.587 -2.499 0.672 0.00 0.00 +0.057 A ATOM 23 C LIG 1 1.279 -2.015 0.425 0.00 0.00 +0.047 A BRANCH 21 24 ATOM 24 S LIG 1 4.914 -1.505 1.918 0.00 0.00 -0.014 S BRANCH 24 25 ATOM 25 C LIG 1 5.539 -0.443 0.703 0.00 0.00 +0.175 A ATOM 26 N LIG 1 5.017 0.812 0.523 0.00 0.00 -0.333 N ATOM 27 H LIG 1 4.250 1.209 1.048 0.00 0.00 +0.168 HD ATOM 28 C LIG 1 5.702 1.400 -0.508 0.00 0.00 +0.067 A ATOM 29 C LIG 1 6.645 0.440 -0.885 0.00 0.00 +0.090 A ATOM 30 C LIG 1 7.528 0.721 -1.940 0.00 0.00 +0.030 A ATOM 31 C LIG 1 7.426 1.962 -2.585 0.00 0.00 +0.002 A ATOM 32 C LIG 1 6.471 2.905 -2.183 0.00 0.00 +0.002 A ATOM 33 C LIG 1 5.586 2.645 -1.126 0.00 0.00 +0.028 A ATOM 34 N LIG 1 6.538 -0.691 -0.113 0.00 0.00 -0.222 NA ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 14 19 BRANCH 1 35 ATOM 35 C LIG 1 -2.427 1.513 -3.107 0.00 0.00 +0.357 C ATOM 36 O LIG 1 -2.251 2.124 -4.154 0.00 0.00 -0.243 OA BRANCH 35 37 ATOM 37 O LIG 1 -3.586 0.891 -2.747 0.00 0.00 -0.460 OA BRANCH 37 39 ATOM 38 C LIG 1 -5.439 2.242 -3.537 0.00 0.00 +0.048 C ATOM 39 C LIG 1 -4.655 0.952 -3.703 0.00 0.00 +0.229 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 6