REMARK Name = BDB052329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.457 -3.877 0.427 0.00 0.00 -0.271 N ATOM 2 N LIG 1 -0.201 -3.488 0.156 0.00 0.00 -0.171 NA ATOM 3 C LIG 1 -0.179 -2.176 0.448 0.00 0.00 +0.100 A ATOM 4 C LIG 1 -1.457 -1.750 0.931 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -2.247 -2.879 0.906 0.00 0.00 +0.117 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -1.912 -0.479 1.444 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -2.975 0.201 0.818 0.00 0.00 +0.027 A ATOM 8 C LIG 1 -3.338 1.427 1.365 0.00 0.00 +0.139 A ATOM 9 N LIG 1 -4.373 1.929 0.628 0.00 0.00 -0.342 N ATOM 10 H LIG 1 -4.841 2.801 0.829 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 -4.690 1.068 -0.398 0.00 0.00 +0.032 A ATOM 12 N LIG 1 -2.794 2.046 2.428 0.00 0.00 -0.237 NA ATOM 13 C LIG 1 -1.779 1.349 2.986 0.00 0.00 +0.114 A ATOM 14 C LIG 1 -3.832 -0.013 -0.301 0.00 0.00 +0.034 A ATOM 15 C LIG 1 -1.305 0.120 2.551 0.00 0.00 +0.029 A BRANCH 11 16 ATOM 16 C LIG 1 -5.773 1.378 -1.369 0.00 0.00 +0.134 C BRANCH 16 17 ATOM 17 N LIG 1 -7.020 1.584 -0.636 0.00 0.00 -0.308 NA ATOM 18 H LIG 1 -7.229 0.724 -0.125 0.00 0.00 +0.122 HD BRANCH 17 19 ATOM 19 C LIG 1 -8.124 1.866 -1.571 0.00 0.00 +0.109 C BRANCH 19 20 ATOM 20 C LIG 1 -9.417 2.103 -0.780 0.00 0.00 +0.171 C BRANCH 20 21 ATOM 21 O LIG 1 -9.208 3.130 0.187 0.00 0.00 -0.394 OA ATOM 22 H LIG 1 -8.292 2.992 0.502 0.00 0.00 +0.209 HD ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 4 6 BRANCH 3 23 ATOM 23 C LIG 1 1.043 -1.390 0.264 0.00 0.00 +0.003 A ATOM 24 C LIG 1 0.998 -0.073 -0.205 0.00 0.00 +0.012 A ATOM 25 C LIG 1 2.176 0.667 -0.361 0.00 0.00 +0.024 A ATOM 26 C LIG 1 3.423 0.104 -0.062 0.00 0.00 +0.035 A ATOM 27 C LIG 1 3.471 -1.212 0.399 0.00 0.00 +0.024 A ATOM 28 C LIG 1 2.292 -1.953 0.554 0.00 0.00 +0.012 A BRANCH 26 29 ATOM 29 N LIG 1 4.557 0.924 -0.234 0.00 0.00 -0.269 N ATOM 30 H LIG 1 4.381 1.844 -0.605 0.00 0.00 +0.156 HD ATOM 31 C LIG 1 5.893 0.558 -0.129 0.00 0.00 +0.308 C ATOM 32 N LIG 1 6.702 1.679 -0.258 0.00 0.00 -0.269 N ATOM 33 H LIG 1 6.242 2.570 -0.156 0.00 0.00 +0.156 HD ATOM 34 O LIG 1 6.297 -0.582 0.052 0.00 0.00 -0.252 OA BRANCH 32 35 ATOM 35 C LIG 1 8.111 1.721 -0.316 0.00 0.00 +0.035 A ATOM 36 C LIG 1 8.922 0.590 -0.431 0.00 0.00 +0.023 A ATOM 37 C LIG 1 10.313 0.718 -0.494 0.00 0.00 +0.002 A ATOM 38 C LIG 1 10.906 1.978 -0.448 0.00 0.00 +0.000 A ATOM 39 C LIG 1 10.107 3.112 -0.341 0.00 0.00 +0.002 A ATOM 40 C LIG 1 8.717 2.985 -0.278 0.00 0.00 +0.023 A ENDBRANCH 32 35 ENDBRANCH 26 29 ENDBRANCH 3 23 BRANCH 1 42 ATOM 41 C LIG 1 -2.234 -5.535 -1.220 0.00 0.00 +0.029 C ATOM 42 C LIG 1 -1.839 -5.261 0.220 0.00 0.00 +0.140 C ENDBRANCH 1 42 TORSDOF 10