REMARK Name = BDB037508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.737 -2.525 -0.554 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.347 -2.462 -0.696 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.610 -1.298 -0.793 0.00 0.00 +0.035 A ATOM 4 C LIG 1 0.700 -1.697 -1.194 0.00 0.00 +0.153 A ATOM 5 N LIG 1 0.742 -3.038 -1.313 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -1.213 0.048 -0.595 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -2.724 -0.009 -0.890 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.398 -3.477 -0.719 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -3.427 -1.308 -0.416 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.604 -1.264 -0.034 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.829 0.464 0.823 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.308 -0.184 1.978 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.941 0.262 3.250 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.103 1.361 3.379 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.243 1.786 4.601 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.379 2.023 2.260 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.023 1.574 0.988 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -0.380 -4.744 -0.073 0.00 0.00 +0.067 A ATOM 19 C LIG 1 0.493 -5.739 -0.537 0.00 0.00 +0.028 A ATOM 20 C LIG 1 0.552 -6.975 0.108 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -0.240 -7.216 1.230 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.085 -6.219 1.716 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.150 -4.980 1.074 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 C LIG 1 1.831 -0.799 -1.542 0.00 0.00 +0.268 C ATOM 25 N LIG 1 3.161 -1.271 -1.517 0.00 0.00 -0.283 N ATOM 26 C LIG 1 3.506 -2.671 -1.289 0.00 0.00 +0.133 C ATOM 27 O LIG 1 1.594 0.371 -1.846 0.00 0.00 -0.268 OA BRANCH 25 28 ATOM 28 C LIG 1 4.181 -0.382 -2.117 0.00 0.00 +0.180 C BRANCH 28 29 ATOM 29 C LIG 1 4.460 -0.775 -3.523 0.00 0.00 +0.085 C ATOM 30 N LIG 1 4.706 -1.104 -4.610 0.00 0.00 -0.195 NA ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 5.509 -0.310 -1.332 0.00 0.00 +0.053 C BRANCH 31 32 ATOM 32 C LIG 1 5.347 0.068 0.146 0.00 0.00 +0.087 C BRANCH 32 33 ATOM 33 N LIG 1 4.603 1.317 0.365 0.00 0.00 -0.298 NA ATOM 34 C LIG 1 4.056 1.342 1.727 0.00 0.00 +0.105 C BRANCH 33 35 ATOM 35 C LIG 1 5.429 2.497 -0.010 0.00 0.00 +0.108 C ATOM 36 C LIG 1 4.674 3.822 0.186 0.00 0.00 +0.181 C ATOM 37 O LIG 1 5.414 4.102 1.408 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 6.350 3.036 1.094 0.00 0.00 +0.181 C ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 7 39 ATOM 39 N LIG 1 -3.483 1.141 -0.386 0.00 0.00 -0.299 N ATOM 40 H LIG 1 -4.342 0.921 0.109 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -3.301 2.402 -0.901 0.00 0.00 +0.245 C ATOM 42 O LIG 1 -2.479 2.656 -1.772 0.00 0.00 -0.270 OA BRANCH 41 43 ATOM 43 C LIG 1 -4.189 3.470 -0.369 0.00 0.00 +0.037 A ATOM 44 C LIG 1 -4.464 4.577 -1.184 0.00 0.00 +0.025 A ATOM 45 C LIG 1 -5.285 5.619 -0.725 0.00 0.00 +0.056 A ATOM 46 C LIG 1 -5.831 5.531 0.566 0.00 0.00 +0.012 A ATOM 47 C LIG 1 -5.546 4.438 1.387 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -4.723 3.410 0.924 0.00 0.00 +0.013 A BRANCH 45 49 ATOM 49 C LIG 1 -5.608 6.798 -1.609 0.00 0.00 +0.417 C ATOM 50 F LIG 1 -6.834 6.684 -2.191 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -5.628 7.978 -0.926 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -4.723 6.973 -2.628 0.00 0.00 -0.166 F ENDBRANCH 45 49 ENDBRANCH 41 43 ENDBRANCH 7 39 BRANCH 1 54 ATOM 53 C LIG 1 -4.295 -3.758 -2.034 0.00 0.00 +0.025 C ATOM 54 C LIG 1 -3.559 -3.728 -0.698 0.00 0.00 +0.112 C ENDBRANCH 1 54 TORSDOF 13