REMARK Name = BDB031134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.860 0.187 -0.257 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.846 0.032 0.657 0.00 0.00 -0.287 N ATOM 3 C LIG 1 -0.707 0.916 0.870 0.00 0.00 +0.145 C ATOM 4 C LIG 1 -0.201 0.494 2.249 0.00 0.00 +0.063 C ATOM 5 C LIG 1 -0.564 -0.995 2.370 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.555 -1.273 1.232 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -3.461 -0.784 -0.731 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.337 0.663 -0.188 0.00 0.00 +0.129 A ATOM 9 N LIG 1 0.404 1.369 -1.365 0.00 0.00 -0.346 N ATOM 10 H LIG 1 -0.257 2.071 -1.695 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 1.492 0.921 -2.060 0.00 0.00 +0.117 A ATOM 12 C LIG 1 2.041 -0.097 -1.305 0.00 0.00 +0.143 A ATOM 13 N LIG 1 1.305 -0.235 -0.137 0.00 0.00 -0.226 NA BRANCH 12 14 ATOM 14 C LIG 1 3.259 -0.852 -1.653 0.00 0.00 +0.266 C ATOM 15 N LIG 1 3.482 -2.094 -1.047 0.00 0.00 -0.295 N ATOM 16 C LIG 1 2.504 -2.781 -0.216 0.00 0.00 +0.132 C ATOM 17 O LIG 1 4.072 -0.374 -2.451 0.00 0.00 -0.268 OA BRANCH 15 18 ATOM 18 C LIG 1 4.831 -2.653 -1.088 0.00 0.00 +0.144 C BRANCH 18 19 ATOM 19 C LIG 1 5.601 -2.377 0.187 0.00 0.00 -0.012 A ATOM 20 C LIG 1 5.888 -3.363 1.143 0.00 0.00 +0.046 A ATOM 21 CL LIG 1 5.404 -5.008 0.947 0.00 0.00 -0.083 Cl ATOM 22 C LIG 1 6.583 -3.035 2.316 0.00 0.00 +0.020 A ATOM 23 C LIG 1 6.994 -1.721 2.551 0.00 0.00 +0.001 A ATOM 24 C LIG 1 6.718 -0.732 1.614 0.00 0.00 +0.000 A ATOM 25 C LIG 1 6.028 -1.057 0.443 0.00 0.00 +0.006 A ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 12 14 ENDBRANCH 3 8 BRANCH 5 26 ATOM 26 O LIG 1 -1.165 -1.230 3.653 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -0.542 -0.892 4.320 0.00 0.00 +0.210 HD ENDBRANCH 5 26 BRANCH 1 28 ATOM 28 C LIG 1 -3.299 1.628 -0.628 0.00 0.00 +0.164 C BRANCH 28 31 ATOM 29 C LIG 1 -3.174 1.730 -4.423 0.00 0.00 +0.109 C ATOM 30 C LIG 1 -2.725 1.982 -3.008 0.00 0.00 +0.211 C ATOM 31 N LIG 1 -3.630 1.597 -2.054 0.00 0.00 -0.304 N ATOM 32 H LIG 1 -4.291 0.876 -2.325 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -1.655 2.516 -2.735 0.00 0.00 -0.276 OA ENDBRANCH 28 31 BRANCH 28 34 ATOM 34 C LIG 1 -4.499 2.141 0.230 0.00 0.00 -0.011 C ATOM 35 C LIG 1 -5.742 1.236 0.111 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -4.894 3.562 -0.242 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -4.110 2.233 1.721 0.00 0.00 +0.013 C ENDBRANCH 28 34 ENDBRANCH 1 28 TORSDOF 8