REMARK Name = BDB012456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.276 -0.560 -1.477 0.00 0.00 +0.164 A ATOM 2 C LIG 1 5.235 -0.308 -0.089 0.00 0.00 +0.164 A ATOM 3 C LIG 1 4.061 0.164 0.523 0.00 0.00 +0.077 A ATOM 4 C LIG 1 2.946 0.388 -0.299 0.00 0.00 +0.074 A ATOM 5 C LIG 1 2.973 0.153 -1.667 0.00 0.00 +0.095 A ATOM 6 N LIG 1 1.763 0.439 -2.240 0.00 0.00 -0.214 NA ATOM 7 C LIG 1 1.013 0.921 -1.274 0.00 0.00 +0.204 A ATOM 8 N LIG 1 -0.269 1.346 -1.522 0.00 0.00 -0.252 N ATOM 9 H LIG 1 -0.606 1.110 -2.447 0.00 0.00 +0.158 HD ATOM 10 C LIG 1 -0.853 2.423 -0.894 0.00 0.00 +0.250 C ATOM 11 O LIG 1 -0.269 3.238 -0.188 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 -2.330 2.546 -1.089 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -3.105 1.408 -1.345 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -4.503 1.431 -1.194 0.00 0.00 -0.025 A ATOM 15 C LIG 1 -5.128 2.655 -0.926 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -4.365 3.816 -0.762 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -5.284 0.125 -1.192 0.00 0.00 +0.182 C ATOM 18 N LIG 1 -4.979 -0.725 -0.028 0.00 0.00 -0.225 N ATOM 19 N LIG 1 -3.650 -0.864 0.293 0.00 0.00 -0.168 NA ATOM 20 C LIG 1 -3.306 -1.584 1.310 0.00 0.00 +0.092 A ATOM 21 C LIG 1 -4.263 -2.335 2.141 0.00 0.00 +0.035 A ATOM 22 C LIG 1 -5.549 -2.236 1.790 0.00 0.00 +0.074 A ATOM 23 C LIG 1 -1.858 -1.619 1.657 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -1.113 -0.449 1.428 0.00 0.00 +0.015 A ATOM 25 C LIG 1 0.276 -0.415 1.606 0.00 0.00 -0.027 A ATOM 26 C LIG 1 0.911 -1.580 2.055 0.00 0.00 +0.005 A ATOM 27 C LIG 1 0.172 -2.742 2.311 0.00 0.00 +0.001 A ATOM 28 C LIG 1 1.052 0.845 1.281 0.00 0.00 +0.160 C ATOM 29 C LIG 1 -1.211 -2.769 2.107 0.00 0.00 +0.010 A ATOM 30 C LIG 1 -5.985 -1.408 0.637 0.00 0.00 +0.268 A ATOM 31 O LIG 1 -7.178 -1.367 0.350 0.00 0.00 -0.266 OA ATOM 32 C LIG 1 -2.969 3.757 -0.812 0.00 0.00 +0.013 A ATOM 33 N LIG 1 1.645 0.797 -0.049 0.00 0.00 -0.307 N ATOM 34 C LIG 1 4.144 -0.329 -2.271 0.00 0.00 +0.079 A ENDROOT BRANCH 1 36 ATOM 35 C LIG 1 6.563 -1.270 -3.363 0.00 0.00 +0.277 C ATOM 36 O LIG 1 6.473 -1.031 -1.966 0.00 0.00 -0.491 OA ENDBRANCH 1 36 BRANCH 2 37 ATOM 37 O LIG 1 6.397 -0.574 0.599 0.00 0.00 -0.491 OA ATOM 38 C LIG 1 6.479 -0.135 1.947 0.00 0.00 +0.277 C ENDBRANCH 2 37 TORSDOF 2