REMARK Name = BDB041937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.231 0.176 -0.432 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -4.430 0.468 0.497 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -5.734 0.506 -0.349 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -6.733 -0.134 -0.009 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -5.721 1.347 -1.485 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.458 1.730 -1.965 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.112 2.662 -2.940 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.851 2.413 -3.400 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.326 1.579 -2.501 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -3.273 1.149 -1.559 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.379 -0.655 0.558 0.00 0.00 -0.027 A ATOM 12 C LIG 1 -0.904 -0.712 -0.015 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.859 0.299 0.206 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.496 1.390 1.009 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.222 1.469 1.569 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.711 0.459 1.342 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 1.371 -1.771 0.280 0.00 0.00 +0.100 C ATOM 18 C LIG 1 2.124 -2.231 1.532 0.00 0.00 +0.033 C BRANCH 17 20 ATOM 19 C LIG 1 3.008 -2.261 -1.494 0.00 0.00 +0.241 C ATOM 20 N LIG 1 2.291 -1.351 -0.759 0.00 0.00 -0.305 N ATOM 21 H LIG 1 2.597 -0.388 -0.761 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 2.851 -3.475 -1.447 0.00 0.00 -0.271 OA BRANCH 19 24 ATOM 23 C LIG 1 3.712 -0.697 -3.235 0.00 0.00 +0.019 C ATOM 24 C LIG 1 4.060 -1.645 -2.348 0.00 0.00 +0.021 C BRANCH 24 25 ATOM 25 C LIG 1 5.436 -2.239 -2.214 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 6.104 -1.808 -0.976 0.00 0.00 -0.296 NA ATOM 27 C LIG 1 7.141 -2.773 -0.570 0.00 0.00 +0.100 C ATOM 28 C LIG 1 8.007 -2.209 0.574 0.00 0.00 +0.100 C ATOM 29 N LIG 1 8.800 -1.018 0.184 0.00 0.00 -0.293 NA ATOM 30 C LIG 1 8.172 -0.322 -0.960 0.00 0.00 +0.100 C ATOM 31 C LIG 1 6.630 -0.432 -1.039 0.00 0.00 +0.100 C BRANCH 29 32 ATOM 32 C LIG 1 8.903 -0.101 1.340 0.00 0.00 +0.108 C ATOM 33 C LIG 1 10.081 0.875 1.159 0.00 0.00 +0.181 C ATOM 34 O LIG 1 10.604 0.521 2.470 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 9.797 -0.689 2.449 0.00 0.00 +0.181 C ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 17 20 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 36 ATOM 36 C LIG 1 -4.785 3.842 -3.362 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -5.736 4.464 -2.542 0.00 0.00 +0.028 A ATOM 38 C LIG 1 -6.359 5.641 -2.964 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -6.029 6.207 -4.195 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.066 5.605 -5.004 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -4.436 4.431 -4.587 0.00 0.00 +0.028 A ENDBRANCH 7 36 BRANCH 2 42 ATOM 42 N LIG 1 -4.564 -0.530 1.556 0.00 0.00 -0.297 N ATOM 43 H LIG 1 -5.062 -1.395 1.353 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -4.415 -0.212 2.896 0.00 0.00 +0.282 C ATOM 45 O LIG 1 -4.040 0.891 3.280 0.00 0.00 -0.267 OA BRANCH 44 46 ATOM 46 C LIG 1 -4.764 -1.332 3.850 0.00 0.00 +0.216 A ATOM 47 N LIG 1 -4.628 -1.101 5.170 0.00 0.00 -0.219 NA ATOM 48 C LIG 1 -4.931 -2.128 6.003 0.00 0.00 +0.147 A ATOM 49 C LIG 1 -5.377 -3.350 5.518 0.00 0.00 +0.052 A ATOM 50 C LIG 1 -5.481 -3.476 4.151 0.00 0.00 +0.115 A ATOM 51 N LIG 1 -5.180 -2.490 3.290 0.00 0.00 -0.232 NA BRANCH 48 52 ATOM 52 C LIG 1 -4.816 -1.930 7.508 0.00 0.00 +0.434 C ATOM 53 F LIG 1 -6.005 -1.586 8.081 0.00 0.00 -0.164 F ATOM 54 F LIG 1 -3.924 -0.972 7.878 0.00 0.00 -0.164 F ATOM 55 F LIG 1 -4.421 -3.071 8.152 0.00 0.00 -0.164 F ENDBRANCH 48 52 ENDBRANCH 44 46 ENDBRANCH 2 42 BRANCH 5 56 ATOM 56 C LIG 1 -6.937 1.373 -2.306 0.00 0.00 +0.112 C ATOM 57 C LIG 1 -7.029 0.168 -3.236 0.00 0.00 +0.025 C ENDBRANCH 5 56 TORSDOF 12