REMARK Name = BDB056680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.590 1.529 -0.179 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -0.406 2.272 -0.306 0.00 0.00 -0.230 N ATOM 3 C LIG 1 0.876 1.977 0.163 0.00 0.00 +0.308 C ATOM 4 N LIG 1 1.289 0.698 -0.101 0.00 0.00 -0.299 N ATOM 5 H LIG 1 0.926 0.339 -0.976 0.00 0.00 +0.150 HD ATOM 6 O LIG 1 1.570 2.782 0.781 0.00 0.00 -0.252 OA ATOM 7 C LIG 1 -0.804 3.656 -0.403 0.00 0.00 +0.143 C ATOM 8 C LIG 1 -2.331 3.579 -0.628 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -2.711 2.173 -0.313 0.00 0.00 -0.258 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -0.082 4.388 -1.527 0.00 0.00 -0.024 A ATOM 11 C LIG 1 0.599 5.587 -1.257 0.00 0.00 +0.007 A ATOM 12 C LIG 1 1.258 6.278 -2.278 0.00 0.00 +0.020 A ATOM 13 C LIG 1 1.242 5.773 -3.576 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 2.049 6.625 -4.834 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 0.577 4.583 -3.863 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -0.082 3.891 -2.843 0.00 0.00 +0.007 A ENDBRANCH 7 10 BRANCH 8 17 ATOM 17 C LIG 1 -3.082 4.611 0.194 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -3.632 4.299 1.447 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -4.286 5.278 2.198 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.394 6.576 1.705 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -5.196 7.782 2.633 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -3.854 6.905 0.465 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -3.200 5.926 -0.287 0.00 0.00 +0.007 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -1.221 -0.858 -0.810 0.00 0.00 +0.131 A ATOM 25 C LIG 1 -1.584 0.095 0.143 0.00 0.00 +0.057 A ATOM 26 C LIG 1 -2.015 -0.303 1.407 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -2.023 -1.661 1.745 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -1.603 -2.643 0.830 0.00 0.00 -0.038 A ATOM 29 C LIG 1 -1.202 -2.211 -0.453 0.00 0.00 +0.050 A BRANCH 28 30 ATOM 30 C LIG 1 -1.540 -4.140 1.192 0.00 0.00 -0.013 C ATOM 31 C LIG 1 -2.111 -4.468 2.590 0.00 0.00 +0.015 C ATOM 32 C LIG 1 -0.067 -4.600 1.177 0.00 0.00 +0.015 C ATOM 33 C LIG 1 -2.346 -4.968 0.169 0.00 0.00 +0.015 C ENDBRANCH 28 30 BRANCH 24 34 ATOM 34 O LIG 1 -0.779 -0.417 -2.030 0.00 0.00 -0.492 OA BRANCH 34 36 ATOM 35 C LIG 1 -2.830 -0.577 -3.353 0.00 0.00 +0.048 C ATOM 36 C LIG 1 -1.398 -1.045 -3.162 0.00 0.00 +0.226 C ENDBRANCH 34 36 ENDBRANCH 24 34 ENDBRANCH 1 25 BRANCH 4 37 ATOM 37 C LIG 1 2.599 0.222 0.284 0.00 0.00 +0.106 C BRANCH 37 38 ATOM 38 C LIG 1 2.620 -1.303 0.297 0.00 0.00 +0.019 C BRANCH 38 39 ATOM 39 C LIG 1 3.989 -1.852 0.690 0.00 0.00 +0.002 C BRANCH 39 40 ATOM 40 C LIG 1 3.994 -3.381 0.650 0.00 0.00 +0.009 C BRANCH 40 41 ATOM 41 C LIG 1 5.350 -3.950 1.059 0.00 0.00 +0.098 C BRANCH 41 42 ATOM 42 C LIG 1 5.367 -5.463 1.021 0.00 0.00 +0.235 C ATOM 43 N LIG 1 6.588 -6.003 1.362 0.00 0.00 -0.197 N ATOM 44 H LIG 1 7.248 -5.500 1.946 0.00 0.00 +0.182 HD ATOM 45 O LIG 1 4.405 -6.168 0.726 0.00 0.00 -0.274 OA BRANCH 43 46 ATOM 46 O LIG 1 6.608 -7.413 1.476 0.00 0.00 -0.295 OA ATOM 47 H LIG 1 5.694 -7.659 1.211 0.00 0.00 +0.241 HD ENDBRANCH 43 46 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 13