REMARK Name = BDB052326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.865 -5.152 -1.632 0.00 0.00 -0.271 N ATOM 2 N LIG 1 2.838 -4.229 -1.679 0.00 0.00 -0.171 NA ATOM 3 C LIG 1 2.642 -3.468 -0.587 0.00 0.00 +0.100 A ATOM 4 C LIG 1 1.518 -3.947 0.158 0.00 0.00 +0.028 A ATOM 5 C LIG 1 1.049 -5.032 -0.551 0.00 0.00 +0.117 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 0.964 -3.548 1.432 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -0.372 -3.111 1.520 0.00 0.00 +0.027 A ATOM 8 C LIG 1 -0.832 -2.762 2.783 0.00 0.00 +0.139 A ATOM 9 N LIG 1 -2.137 -2.383 2.667 0.00 0.00 -0.335 N ATOM 10 H LIG 1 -2.718 -2.088 3.440 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 -2.549 -2.443 1.352 0.00 0.00 +0.104 A ATOM 12 N LIG 1 -0.147 -2.783 3.940 0.00 0.00 -0.237 NA ATOM 13 C LIG 1 1.132 -3.195 3.794 0.00 0.00 +0.114 A ATOM 14 C LIG 1 -1.460 -2.898 0.623 0.00 0.00 +0.043 A ATOM 15 C LIG 1 1.727 -3.580 2.602 0.00 0.00 +0.029 A BRANCH 11 16 ATOM 16 C LIG 1 -3.896 -2.082 0.973 0.00 0.00 +0.260 C ATOM 17 N LIG 1 -4.126 -2.012 -0.382 0.00 0.00 -0.310 N ATOM 18 H LIG 1 -3.342 -2.081 -1.013 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -4.766 -1.843 1.806 0.00 0.00 -0.269 OA BRANCH 17 20 ATOM 20 C LIG 1 -5.411 -1.615 -0.919 0.00 0.00 +0.106 C BRANCH 20 21 ATOM 21 C LIG 1 -5.585 -0.096 -0.927 0.00 0.00 +0.034 C BRANCH 21 22 ATOM 22 C LIG 1 -6.947 0.281 -1.528 0.00 0.00 +0.086 C BRANCH 22 23 ATOM 23 N LIG 1 -7.250 1.710 -1.619 0.00 0.00 -0.300 NA ATOM 24 C LIG 1 -7.483 2.347 -0.311 0.00 0.00 +0.100 C ATOM 25 C LIG 1 -7.525 3.886 -0.432 0.00 0.00 +0.099 C ATOM 26 N LIG 1 -6.231 4.462 -0.856 0.00 0.00 -0.303 NA ATOM 27 C LIG 1 -6.434 5.754 -1.503 0.00 0.00 +0.105 C ATOM 28 C LIG 1 -5.474 3.527 -1.712 0.00 0.00 +0.099 C ATOM 29 C LIG 1 -6.335 2.488 -2.469 0.00 0.00 +0.100 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 11 16 ENDBRANCH 4 6 BRANCH 3 30 ATOM 30 C LIG 1 3.534 -2.340 -0.299 0.00 0.00 +0.003 A ATOM 31 C LIG 1 4.889 -2.414 -0.642 0.00 0.00 +0.012 A ATOM 32 C LIG 1 5.756 -1.350 -0.369 0.00 0.00 +0.024 A ATOM 33 C LIG 1 5.284 -0.184 0.243 0.00 0.00 +0.035 A ATOM 34 C LIG 1 3.933 -0.105 0.584 0.00 0.00 +0.024 A ATOM 35 C LIG 1 3.064 -1.171 0.309 0.00 0.00 +0.012 A BRANCH 33 36 ATOM 36 N LIG 1 6.222 0.837 0.497 0.00 0.00 -0.269 N ATOM 37 H LIG 1 7.163 0.659 0.182 0.00 0.00 +0.156 HD ATOM 38 C LIG 1 5.966 2.134 0.924 0.00 0.00 +0.308 C ATOM 39 N LIG 1 7.162 2.786 1.190 0.00 0.00 -0.269 N ATOM 40 H LIG 1 7.967 2.192 1.317 0.00 0.00 +0.156 HD ATOM 41 O LIG 1 4.853 2.625 1.048 0.00 0.00 -0.252 OA BRANCH 39 42 ATOM 42 C LIG 1 7.343 4.146 1.523 0.00 0.00 +0.035 A ATOM 43 C LIG 1 8.622 4.539 1.938 0.00 0.00 +0.023 A ATOM 44 C LIG 1 8.885 5.870 2.273 0.00 0.00 +0.002 A ATOM 45 C LIG 1 7.873 6.822 2.190 0.00 0.00 +0.000 A ATOM 46 C LIG 1 6.601 6.441 1.773 0.00 0.00 +0.002 A ATOM 47 C LIG 1 6.336 5.109 1.438 0.00 0.00 +0.023 A ENDBRANCH 39 42 ENDBRANCH 33 36 ENDBRANCH 3 30 BRANCH 1 49 ATOM 48 C LIG 1 2.704 -7.339 -2.397 0.00 0.00 +0.029 C ATOM 49 C LIG 1 1.783 -6.163 -2.670 0.00 0.00 +0.140 C ENDBRANCH 1 49 TORSDOF 10