REMARK Name = BDB011915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.109 -0.484 -1.430 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.215 -0.576 -1.837 0.00 0.00 -0.284 N ATOM 3 C LIG 1 -1.365 -0.037 -1.077 0.00 0.00 +0.193 C ATOM 4 C LIG 1 -2.470 0.379 -2.035 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -2.794 -0.487 -3.095 0.00 0.00 -0.040 A ATOM 6 C LIG 1 -3.845 -0.174 -3.960 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -4.550 1.017 -3.791 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -4.212 1.895 -2.761 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -1.986 -1.749 -3.236 0.00 0.00 +0.054 C ATOM 10 C LIG 1 -3.174 1.581 -1.883 0.00 0.00 +0.006 A ATOM 11 C LIG 1 -0.501 -1.469 -2.969 0.00 0.00 +0.113 C ATOM 12 O LIG 1 2.014 -1.077 -2.034 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -1.845 -1.083 -0.017 0.00 0.00 +0.242 C ATOM 14 N LIG 1 -3.048 -0.758 0.589 0.00 0.00 -0.279 N ATOM 15 H LIG 1 -3.404 0.183 0.452 0.00 0.00 +0.155 HD ATOM 16 O LIG 1 -1.137 -2.037 0.299 0.00 0.00 -0.273 OA BRANCH 14 17 ATOM 17 C LIG 1 -3.775 -1.529 1.526 0.00 0.00 +0.105 A ATOM 18 C LIG 1 -4.746 -0.849 2.273 0.00 0.00 +0.147 A ATOM 19 F LIG 1 -4.929 0.467 2.068 0.00 0.00 -0.203 F ATOM 20 C LIG 1 -5.523 -1.489 3.236 0.00 0.00 +0.040 A ATOM 21 C LIG 1 -5.350 -2.851 3.462 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -4.412 -3.557 2.709 0.00 0.00 +0.040 A ATOM 23 C LIG 1 -3.639 -2.902 1.745 0.00 0.00 +0.147 A ATOM 24 F LIG 1 -2.836 -3.664 0.992 0.00 0.00 -0.203 F ENDBRANCH 14 17 ENDBRANCH 3 13 BRANCH 1 25 ATOM 25 C LIG 1 1.477 0.443 -0.245 0.00 0.00 +0.162 C BRANCH 25 26 ATOM 26 C LIG 1 1.522 1.917 -0.706 0.00 0.00 +0.023 C ATOM 27 C LIG 1 1.491 2.897 0.482 0.00 0.00 +0.034 C ATOM 28 C LIG 1 2.046 4.271 0.113 0.00 0.00 +0.160 C ATOM 29 O LIG 1 1.820 4.536 -1.267 0.00 0.00 -0.380 OA ATOM 30 C LIG 1 2.613 3.701 -2.114 0.00 0.00 +0.160 C ATOM 31 C LIG 1 2.712 2.258 -1.613 0.00 0.00 +0.034 C ENDBRANCH 25 26 BRANCH 25 33 ATOM 32 C LIG 1 3.005 -0.179 1.617 0.00 0.00 +0.230 C ATOM 33 N LIG 1 2.763 -0.019 0.272 0.00 0.00 -0.302 N ATOM 34 H LIG 1 3.342 -0.522 -0.395 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 2.216 0.185 2.488 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 4.341 -0.886 1.942 0.00 0.00 +0.137 C ATOM 37 C LIG 1 4.044 -2.373 2.131 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 38 C LIG 1 6.162 -0.846 3.586 0.00 0.00 +0.101 C ATOM 39 N LIG 1 4.938 -0.222 3.116 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 4.238 -0.199 3.862 0.00 0.00 +0.122 HD ENDBRANCH 36 39 ENDBRANCH 32 36 ENDBRANCH 25 33 ENDBRANCH 1 25 TORSDOF 7