REMARK Name = BDB022208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.625 0.202 1.562 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -0.593 0.597 0.800 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.591 1.777 0.032 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.730 2.103 -0.721 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -2.870 1.294 -0.697 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -2.916 0.153 0.099 0.00 0.00 +0.032 A ATOM 7 N LIG 1 0.550 2.634 0.054 0.00 0.00 -0.311 N ATOM 8 C LIG 1 0.559 3.858 -0.729 0.00 0.00 +0.152 C ATOM 9 C LIG 1 1.657 2.345 0.831 0.00 0.00 +0.253 A ATOM 10 O LIG 1 2.659 3.055 0.916 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 -1.772 -0.179 0.839 0.00 0.00 +0.035 A ATOM 12 C LIG 1 1.637 1.079 1.591 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 0.635 -1.054 2.178 0.00 0.00 -0.332 N ATOM 14 H LIG 1 0.105 -1.724 1.617 0.00 0.00 +0.147 HD BRANCH 13 16 ATOM 15 C LIG 1 1.381 -2.885 3.607 0.00 0.00 +0.038 C ATOM 16 C LIG 1 1.831 -1.742 2.702 0.00 0.00 +0.154 C BRANCH 16 17 ATOM 17 C LIG 1 2.643 -2.313 1.519 0.00 0.00 +0.233 C ATOM 18 N LIG 1 3.877 -1.723 1.335 0.00 0.00 -0.310 N ATOM 19 H LIG 1 4.088 -0.885 1.858 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 2.196 -3.187 0.777 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 4.589 -1.878 0.087 0.00 0.00 +0.142 C BRANCH 21 22 ATOM 22 C LIG 1 4.244 -0.711 -0.763 0.00 0.00 +0.007 A ATOM 23 C LIG 1 4.768 0.566 -0.725 0.00 0.00 +0.113 A ATOM 24 N LIG 1 4.096 1.285 -1.671 0.00 0.00 -0.274 N ATOM 25 C LIG 1 4.281 2.680 -1.991 0.00 0.00 +0.172 C ATOM 26 N LIG 1 3.186 0.560 -2.346 0.00 0.00 -0.180 NA ATOM 27 C LIG 1 3.267 -0.648 -1.783 0.00 0.00 +0.139 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 28 ATOM 28 N LIG 1 -4.032 -0.704 0.148 0.00 0.00 -0.313 N ATOM 29 H LIG 1 -4.116 -1.194 1.037 0.00 0.00 +0.152 HD BRANCH 28 30 ATOM 30 C LIG 1 -5.055 -0.964 -0.793 0.00 0.00 +0.053 A ATOM 31 C LIG 1 -6.350 -1.332 -0.383 0.00 0.00 +0.110 A ATOM 32 C LIG 1 -7.316 -1.527 -1.363 0.00 0.00 +0.148 A ATOM 33 CL LIG 1 -8.941 -1.979 -1.007 0.00 0.00 -0.061 Cl ATOM 34 N LIG 1 -7.099 -1.387 -2.690 0.00 0.00 -0.242 NA ATOM 35 C LIG 1 -5.855 -1.035 -3.063 0.00 0.00 +0.114 A ATOM 36 C LIG 1 -4.823 -0.812 -2.167 0.00 0.00 +0.044 A BRANCH 31 37 ATOM 37 C LIG 1 -6.667 -1.498 0.999 0.00 0.00 +0.104 C ATOM 38 N LIG 1 -6.869 -1.639 2.133 0.00 0.00 -0.191 NA ENDBRANCH 31 37 ENDBRANCH 28 30 ENDBRANCH 6 28 TORSDOF 8