REMARK Name = BDB000326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.951 0.010 -2.348 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -1.946 1.085 -2.514 0.00 0.00 +0.133 C ATOM 3 C LIG 1 -1.795 1.731 -3.912 0.00 0.00 +0.107 C ATOM 4 N LIG 1 -1.577 0.760 -5.011 0.00 0.00 -0.306 NA ATOM 5 H LIG 1 -0.592 0.794 -5.277 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -1.846 -0.632 -4.560 0.00 0.00 +0.178 C ATOM 7 C LIG 1 -0.955 -0.989 -3.352 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -0.271 -2.014 -3.357 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 2.201 0.023 0.505 0.00 0.00 +0.121 A ATOM 10 C LIG 1 1.509 -1.152 0.218 0.00 0.00 +0.047 A ATOM 11 C LIG 1 0.468 -1.145 -0.721 0.00 0.00 +0.027 A ATOM 12 C LIG 1 0.088 0.032 -1.377 0.00 0.00 +0.037 A ATOM 13 C LIG 1 0.810 1.198 -1.104 0.00 0.00 +0.027 A ATOM 14 C LIG 1 1.844 1.195 -0.160 0.00 0.00 +0.047 A BRANCH 9 15 ATOM 15 O LIG 1 3.233 0.155 1.393 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 3.819 -1.051 1.889 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 5.111 -0.700 2.628 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 6.170 -0.131 1.688 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 6.532 -1.082 0.688 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 7.619 -1.932 1.071 0.00 0.00 +0.198 C BRANCH 20 22 ATOM 21 C LIG 1 10.051 -1.377 1.601 0.00 0.00 +0.125 A ATOM 22 C LIG 1 8.952 -1.305 0.726 0.00 0.00 +0.020 A ATOM 23 C LIG 1 9.113 -0.684 -0.528 0.00 0.00 +0.009 A ATOM 24 C LIG 1 10.335 -0.126 -0.900 0.00 0.00 +0.001 A ATOM 25 C LIG 1 11.418 -0.199 -0.030 0.00 0.00 +0.004 A ATOM 26 C LIG 1 11.276 -0.817 1.215 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 10.928 -2.115 3.697 0.00 0.00 +0.277 C ATOM 28 O LIG 1 9.831 -2.009 2.797 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 12 BRANCH 2 29 ATOM 29 C LIG 1 -2.152 2.106 -1.377 0.00 0.00 +0.253 C BRANCH 29 30 ATOM 30 O LIG 1 -3.193 3.042 -1.706 0.00 0.00 -0.490 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.342 2.946 -0.965 0.00 0.00 +0.122 A ATOM 32 C LIG 1 -5.026 1.746 -0.743 0.00 0.00 +0.069 A ATOM 33 C LIG 1 -6.257 1.699 -0.054 0.00 0.00 +0.036 A ATOM 34 N LIG 1 -6.965 0.499 0.135 0.00 0.00 -0.328 N ATOM 35 C LIG 1 -8.301 0.591 0.737 0.00 0.00 +0.105 C ATOM 36 C LIG 1 -8.335 1.598 1.870 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -7.983 2.969 1.323 0.00 0.00 +0.038 C ATOM 38 C LIG 1 -6.723 2.916 0.497 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -6.051 4.127 0.245 0.00 0.00 +0.009 A ATOM 40 C LIG 1 -4.877 4.142 -0.502 0.00 0.00 +0.046 A BRANCH 34 41 ATOM 41 C LIG 1 -6.822 -0.599 -0.848 0.00 0.00 +0.124 C BRANCH 41 42 ATOM 42 C LIG 1 -6.423 -1.928 -0.174 0.00 0.00 +0.126 C BRANCH 42 43 ATOM 43 N LIG 1 -5.135 -1.921 0.504 0.00 0.00 -0.300 N ATOM 44 C LIG 1 -3.928 -1.812 -0.172 0.00 0.00 +0.216 C ATOM 45 O LIG 1 -3.761 -1.856 -1.381 0.00 0.00 -0.276 OA ATOM 46 C LIG 1 -2.844 -1.555 0.852 0.00 0.00 +0.097 C ATOM 47 C LIG 1 -3.540 -1.829 2.178 0.00 0.00 +0.028 C ATOM 48 C LIG 1 -4.996 -1.529 1.885 0.00 0.00 +0.108 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 15