REMARK Name = BDB041730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.145 -0.909 -1.238 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.805 -0.176 -0.060 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.268 -0.672 0.139 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.151 0.140 0.441 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.516 -2.062 0.064 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.489 -2.869 -0.464 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.367 -4.259 -0.556 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.058 -4.606 -0.711 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.462 -3.481 -1.102 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.313 -2.369 -0.998 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.606 -0.184 -0.729 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.252 -0.433 -0.456 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.672 -0.647 -1.492 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.199 -0.631 -2.817 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.148 -0.405 -3.097 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.047 -0.183 -2.058 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.585 0.057 0.390 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.622 -1.228 1.140 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.348 -1.140 0.669 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.924 -2.033 0.456 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.178 -2.315 1.265 0.00 0.00 -0.271 OA BRANCH 18 24 ATOM 22 C LIG 1 5.481 1.878 3.258 0.00 0.00 +0.035 C ATOM 23 C LIG 1 4.895 0.658 2.625 0.00 0.00 -0.020 C ATOM 24 C LIG 1 5.328 0.029 1.515 0.00 0.00 +0.024 C BRANCH 24 25 ATOM 25 C LIG 1 6.548 0.331 0.685 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 6.215 0.951 -0.612 0.00 0.00 -0.294 NA ATOM 27 C LIG 1 5.884 2.388 -0.498 0.00 0.00 +0.113 C ATOM 28 C LIG 1 7.098 3.305 -0.264 0.00 0.00 +0.175 C ATOM 29 O LIG 1 8.107 3.107 -1.261 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 8.518 1.735 -1.301 0.00 0.00 +0.175 C ATOM 31 C LIG 1 7.324 0.808 -1.580 0.00 0.00 +0.113 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -4.343 -5.283 -0.652 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -5.567 -5.046 -1.284 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -6.506 -6.074 -1.397 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -6.215 -7.344 -0.901 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.978 -7.596 -0.309 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -4.036 -6.572 -0.197 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -2.837 1.283 -0.241 0.00 0.00 -0.299 N ATOM 39 H LIG 1 -3.700 1.649 -0.627 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -2.145 2.115 0.614 0.00 0.00 +0.245 C ATOM 41 O LIG 1 -1.348 1.717 1.456 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 -2.443 3.569 0.499 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -2.286 4.374 1.634 0.00 0.00 +0.025 A ATOM 44 C LIG 1 -2.551 5.753 1.577 0.00 0.00 +0.056 A ATOM 45 C LIG 1 -2.980 6.310 0.362 0.00 0.00 +0.012 A ATOM 46 C LIG 1 -3.120 5.513 -0.775 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -2.848 4.146 -0.710 0.00 0.00 +0.013 A BRANCH 44 48 ATOM 48 C LIG 1 -2.412 6.606 2.812 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -2.225 7.928 2.533 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -3.513 6.544 3.608 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -1.360 6.242 3.596 0.00 0.00 -0.166 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -5.711 -2.537 0.762 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -7.019 -2.201 0.054 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 11