REMARK Name = BDB022351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.289 -0.214 -0.659 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -1.812 -0.330 -0.815 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.100 0.633 -1.552 0.00 0.00 +0.054 A ATOM 4 C LIG 1 0.292 0.507 -1.668 0.00 0.00 +0.028 A ATOM 5 C LIG 1 0.975 -0.561 -1.076 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.294 -1.532 -0.347 0.00 0.00 +0.033 A ATOM 7 N LIG 1 -1.804 1.696 -2.191 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -1.081 2.691 -2.968 0.00 0.00 +0.152 C ATOM 9 C LIG 1 -3.183 1.789 -2.133 0.00 0.00 +0.253 A ATOM 10 O LIG 1 -3.847 2.657 -2.698 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 -1.101 -1.413 -0.253 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -3.895 0.783 -1.317 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -3.910 -1.142 0.182 0.00 0.00 -0.334 N ATOM 14 H LIG 1 -3.401 -1.176 1.067 0.00 0.00 +0.147 HD BRANCH 13 16 ATOM 15 C LIG 1 -6.154 -1.690 -0.747 0.00 0.00 +0.036 C ATOM 16 C LIG 1 -5.354 -1.273 0.487 0.00 0.00 +0.135 C BRANCH 16 17 ATOM 17 C LIG 1 -5.909 -0.073 1.255 0.00 0.00 +0.149 A ATOM 18 N LIG 1 -5.373 0.171 2.474 0.00 0.00 -0.238 NA ATOM 19 C LIG 1 -5.830 1.256 3.126 0.00 0.00 +0.114 A ATOM 20 C LIG 1 -6.793 2.097 2.621 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -7.280 1.763 1.381 0.00 0.00 +0.114 A ATOM 22 N LIG 1 -6.864 0.691 0.682 0.00 0.00 -0.238 NA ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 N LIG 1 0.923 -2.662 0.212 0.00 0.00 -0.298 N ATOM 24 H LIG 1 0.298 -3.217 0.789 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 2.267 -2.849 0.630 0.00 0.00 +0.146 A ATOM 26 C LIG 1 2.677 -4.119 1.023 0.00 0.00 +0.099 A ATOM 27 CL LIG 1 1.620 -5.474 1.086 0.00 0.00 -0.078 Cl ATOM 28 C LIG 1 3.997 -4.247 1.384 0.00 0.00 +0.137 A ATOM 29 N LIG 1 4.875 -3.226 1.374 0.00 0.00 -0.221 NA ATOM 30 C LIG 1 4.405 -2.035 0.992 0.00 0.00 +0.217 A ATOM 31 N LIG 1 3.139 -1.818 0.607 0.00 0.00 -0.198 NA BRANCH 30 32 ATOM 32 N LIG 1 5.321 -0.997 1.010 0.00 0.00 -0.309 N ATOM 33 H LIG 1 6.243 -1.419 1.018 0.00 0.00 +0.149 HD BRANCH 32 34 ATOM 34 C LIG 1 5.108 0.010 -0.010 0.00 0.00 +0.141 C BRANCH 34 35 ATOM 35 C LIG 1 6.235 1.007 0.018 0.00 0.00 -0.012 A ATOM 36 C LIG 1 7.003 1.257 -1.115 0.00 0.00 +0.115 A ATOM 37 N LIG 1 8.017 2.151 -1.165 0.00 0.00 -0.263 NA ATOM 38 C LIG 1 8.280 2.834 -0.031 0.00 0.00 +0.111 A ATOM 39 C LIG 1 7.576 2.667 1.150 0.00 0.00 +0.020 A ATOM 40 C LIG 1 6.538 1.741 1.170 0.00 0.00 +0.008 A ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 30 32 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 8