REMARK Name = BDB037637 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.215 -2.478 -0.316 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.967 -1.303 -0.154 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.421 -0.078 0.188 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.497 0.847 0.271 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.650 0.209 0.018 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.047 0.112 0.404 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.583 -1.236 0.950 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.315 -1.060 -0.309 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.154 -2.408 0.035 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.972 -3.276 -0.293 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.407 2.293 0.590 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.536 3.101 0.477 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -2.461 4.520 0.722 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -3.847 5.095 0.644 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -4.792 3.955 0.374 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -3.068 5.167 1.930 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -3.893 2.743 0.001 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -0.332 2.788 0.937 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -3.921 2.530 -1.464 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -3.959 2.370 -2.615 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.405 -1.965 -0.660 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -4.577 -1.280 -1.386 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -5.671 -2.295 -1.674 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -6.101 -2.920 -0.467 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -5.059 -3.640 0.185 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -3.922 -2.708 0.575 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.031 -1.273 1.145 0.00 0.00 -0.303 N ATOM 28 H LIG 1 3.574 -1.790 0.459 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 3.645 -0.656 2.208 0.00 0.00 +0.221 C ATOM 30 O LIG 1 3.015 -0.046 3.066 0.00 0.00 -0.275 OA BRANCH 29 31 ATOM 31 C LIG 1 5.172 -0.783 2.203 0.00 0.00 +0.102 C ATOM 32 C LIG 1 5.761 -0.430 3.570 0.00 0.00 +0.022 C BRANCH 31 33 ATOM 33 C LIG 1 5.793 0.071 1.107 0.00 0.00 -0.033 A ATOM 34 C LIG 1 6.600 -0.518 0.123 0.00 0.00 +0.042 A ATOM 35 C LIG 1 7.161 0.270 -0.879 0.00 0.00 +0.124 A ATOM 36 F LIG 1 7.928 -0.304 -1.814 0.00 0.00 -0.205 F ATOM 37 C LIG 1 6.937 1.640 -0.927 0.00 0.00 +0.038 A ATOM 38 C LIG 1 6.138 2.238 0.044 0.00 0.00 +0.003 A ATOM 39 C LIG 1 5.570 1.459 1.054 0.00 0.00 +0.004 A ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 40 ATOM 40 C LIG 1 1.864 0.598 -0.788 0.00 0.00 -0.001 C ATOM 41 C LIG 1 1.694 0.057 -2.189 0.00 0.00 +0.004 C ATOM 42 C LIG 1 1.299 1.475 -1.883 0.00 0.00 +0.004 C ENDBRANCH 6 40 BRANCH 1 44 ATOM 43 C LIG 1 -0.563 -3.587 -2.499 0.00 0.00 +0.025 C ATOM 44 C LIG 1 -0.640 -3.702 -0.984 0.00 0.00 +0.112 C ENDBRANCH 1 44 TORSDOF 8