REMARK Name = BDB044491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.103 -2.503 -0.144 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -1.738 -1.733 -0.352 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.932 -2.914 1.161 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.044 -3.702 1.485 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.833 -2.197 2.202 0.00 0.00 +0.167 C BRANCH 5 6 ATOM 6 N LIG 1 -3.178 -1.863 1.659 0.00 0.00 -0.291 N ATOM 7 C LIG 1 -3.588 -0.607 1.212 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -4.702 -0.445 0.702 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 -4.107 -2.973 1.459 0.00 0.00 +0.133 C BRANCH 7 10 ATOM 10 C LIG 1 -2.639 0.607 1.373 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -2.892 1.547 0.289 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.776 2.043 0.283 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -2.424 1.258 -0.959 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -1.659 0.336 -1.200 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -2.952 2.124 -1.847 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.559 2.082 -3.243 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -3.357 3.213 -3.908 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -2.947 0.754 -3.902 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -1.063 2.378 -3.402 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -2.751 1.243 2.768 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -4.055 1.948 3.058 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -4.179 3.330 2.847 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.387 3.981 3.104 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.483 3.259 3.572 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.371 1.886 3.784 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.163 1.233 3.532 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -1.831 -2.872 3.594 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -2.264 -4.298 3.668 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -1.560 -5.334 3.097 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -0.715 -5.247 2.540 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -2.219 -6.493 3.385 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -3.280 -6.270 4.122 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -3.312 -4.914 4.317 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 -0.318 -3.019 -1.276 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 0.821 -2.033 -1.664 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 1.578 -2.558 -2.757 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 2.162 -1.829 -3.052 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 1.782 -1.790 -0.495 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 3.595 -0.401 0.273 0.00 0.00 -0.304 N ATOM 40 H LIG 1 3.203 -0.612 1.184 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 2.800 -0.716 -0.810 0.00 0.00 +0.216 C ATOM 42 O LIG 1 2.925 -0.209 -1.920 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 4.473 0.765 0.236 0.00 0.00 +0.162 C BRANCH 43 44 ATOM 44 C LIG 1 3.696 1.978 0.796 0.00 0.00 +0.234 C ATOM 45 N LIG 1 4.263 3.193 0.503 0.00 0.00 -0.308 N ATOM 46 H LIG 1 4.987 3.271 -0.206 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 2.684 1.861 1.488 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 3.645 4.447 0.879 0.00 0.00 +0.159 C BRANCH 48 49 ATOM 49 C LIG 1 4.245 5.606 0.111 0.00 0.00 +0.058 A ATOM 50 N LIG 1 5.276 5.334 -0.738 0.00 0.00 -0.258 NA ATOM 51 C LIG 1 5.790 6.370 -1.437 0.00 0.00 +0.111 A ATOM 52 C LIG 1 5.329 7.672 -1.335 0.00 0.00 +0.020 A ATOM 53 C LIG 1 4.281 7.934 -0.461 0.00 0.00 +0.003 A ATOM 54 C LIG 1 3.726 6.889 0.273 0.00 0.00 +0.025 A ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 55 ATOM 55 C LIG 1 5.793 0.535 1.014 0.00 0.00 +0.015 C ATOM 56 C LIG 1 5.552 0.154 2.482 0.00 0.00 +0.010 C BRANCH 55 58 ATOM 57 C LIG 1 8.057 -0.668 0.874 0.00 0.00 +0.004 C ATOM 58 C LIG 1 6.659 -0.517 0.289 0.00 0.00 +0.002 C ENDBRANCH 55 58 ENDBRANCH 43 55 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 59 ATOM 59 C LIG 1 -1.318 -3.315 -2.418 0.00 0.00 +0.028 C BRANCH 59 60 ATOM 60 C LIG 1 -0.817 -4.113 -3.639 0.00 0.00 -0.015 C ATOM 61 C LIG 1 -0.175 -5.445 -3.247 0.00 0.00 +0.007 C ATOM 62 C LIG 1 -1.985 -4.365 -4.599 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 34 59 ENDBRANCH 1 34 TORSDOF 23