REMARK Name = BDB037644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.293 -2.109 1.512 0.00 0.00 -0.254 N ATOM 2 C LIG 1 0.040 -1.580 1.156 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.147 -0.369 0.519 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.543 -0.108 0.563 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.167 -1.087 1.240 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.978 0.451 -0.001 0.00 0.00 +0.084 C ATOM 7 C LIG 1 2.240 0.161 0.829 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.246 -2.084 1.338 0.00 0.00 -0.217 N ATOM 9 C LIG 1 2.429 -1.324 1.233 0.00 0.00 +0.242 C ATOM 10 O LIG 1 3.580 -1.751 1.401 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.044 0.145 -1.494 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.490 -1.084 -2.014 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.530 -1.301 -3.394 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.129 -0.295 -4.262 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.175 -0.506 -5.584 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.686 0.928 -3.779 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.643 1.147 -2.401 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -1.724 -3.412 1.463 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -2.893 -3.658 2.196 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -3.390 -4.958 2.299 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.740 -6.007 1.648 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.604 -5.756 0.880 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.101 -4.458 0.777 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 3.487 0.634 0.218 0.00 0.00 -0.299 N ATOM 25 H LIG 1 4.266 -0.017 0.256 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.742 1.974 0.046 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.937 2.850 0.337 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 5.085 2.332 -0.488 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.602 3.601 -0.194 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.860 3.993 -0.682 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.594 3.089 -1.465 0.00 0.00 +0.012 A ATOM 32 C LIG 1 7.074 1.831 -1.774 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.820 1.453 -1.292 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.420 5.351 -0.335 0.00 0.00 +0.417 C ATOM 35 F LIG 1 8.011 5.366 0.892 0.00 0.00 -0.166 F ATOM 36 F LIG 1 6.474 6.329 -0.309 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.372 5.778 -1.212 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 4 38 ATOM 38 C LIG 1 -2.241 1.089 0.046 0.00 0.00 +0.268 C ATOM 39 N LIG 1 -3.532 0.964 -0.490 0.00 0.00 -0.282 N ATOM 40 O LIG 1 -1.670 2.181 0.056 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 -4.232 2.196 -0.864 0.00 0.00 +0.124 C BRANCH 41 42 ATOM 42 C LIG 1 -4.958 2.856 0.329 0.00 0.00 +0.103 C BRANCH 42 43 ATOM 43 N LIG 1 -6.087 2.052 0.850 0.00 0.00 -0.307 NA ATOM 44 C LIG 1 -7.272 2.181 -0.005 0.00 0.00 +0.104 C ATOM 45 C LIG 1 -6.421 2.485 2.211 0.00 0.00 +0.104 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 39 41 BRANCH 39 46 ATOM 46 C LIG 1 -4.322 -0.275 -0.479 0.00 0.00 +0.227 C BRANCH 46 47 ATOM 47 C LIG 1 -3.778 -1.310 -1.381 0.00 0.00 +0.082 C ATOM 48 N LIG 1 -3.353 -2.116 -2.102 0.00 0.00 -0.195 NA ENDBRANCH 46 47 ENDBRANCH 39 46 ENDBRANCH 4 38 BRANCH 1 50 ATOM 49 C LIG 1 2.239 -4.434 1.601 0.00 0.00 +0.025 C ATOM 50 C LIG 1 1.516 -3.305 2.328 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 12