REMARK Name = BDB040673 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.517 0.515 2.372 0.00 0.00 -0.215 N ATOM 2 C LIG 1 0.521 1.348 2.050 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.436 2.421 1.470 0.00 0.00 -0.272 OA ATOM 4 C LIG 1 1.812 0.685 2.550 0.00 0.00 +0.138 C ATOM 5 C LIG 1 2.770 0.321 1.452 0.00 0.00 -0.012 A ATOM 6 C LIG 1 3.868 1.188 1.458 0.00 0.00 -0.041 A ATOM 7 C LIG 1 4.883 1.069 0.520 0.00 0.00 +0.012 A ATOM 8 C LIG 1 4.807 0.051 -0.444 0.00 0.00 -0.015 A ATOM 9 C LIG 1 3.690 -0.811 -0.446 0.00 0.00 +0.009 A ATOM 10 C LIG 1 3.724 2.231 2.522 0.00 0.00 +0.038 C ATOM 11 C LIG 1 2.665 -0.678 0.497 0.00 0.00 +0.007 A ATOM 12 C LIG 1 2.664 1.602 3.440 0.00 0.00 +0.045 C ATOM 13 N LIG 1 1.282 -0.452 3.254 0.00 0.00 -0.281 N ATOM 14 H LIG 1 1.828 -1.254 3.537 0.00 0.00 +0.152 HD ATOM 15 C LIG 1 -0.069 -0.586 3.033 0.00 0.00 +0.310 C ATOM 16 O LIG 1 -0.726 -1.556 3.373 0.00 0.00 -0.252 OA ENDROOT BRANCH 8 17 ATOM 17 C LIG 1 5.862 -0.089 -1.435 0.00 0.00 +0.020 A ATOM 18 C LIG 1 6.220 -1.266 -2.062 0.00 0.00 +0.116 A ATOM 19 N LIG 1 7.254 -0.959 -2.898 0.00 0.00 -0.274 N ATOM 20 C LIG 1 7.962 -1.863 -3.771 0.00 0.00 +0.172 C ATOM 21 N LIG 1 7.611 0.337 -2.857 0.00 0.00 -0.179 NA ATOM 22 C LIG 1 6.761 0.864 -1.971 0.00 0.00 +0.142 A ENDBRANCH 8 17 BRANCH 1 23 ATOM 23 C LIG 1 -1.876 0.666 1.901 0.00 0.00 +0.213 C BRANCH 23 25 ATOM 24 N LIG 1 -3.336 -0.407 0.147 0.00 0.00 -0.278 N ATOM 25 C LIG 1 -2.039 -0.140 0.601 0.00 0.00 +0.235 C ATOM 26 O LIG 1 -1.058 -0.584 -0.004 0.00 0.00 -0.274 OA BRANCH 24 30 ATOM 27 C LIG 1 -3.954 -4.559 -0.924 0.00 0.00 +0.105 C ATOM 28 N LIG 1 -3.816 -3.299 -1.646 0.00 0.00 -0.301 NA ATOM 29 C LIG 1 -4.690 -2.258 -1.078 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -3.497 -1.255 -1.137 0.00 0.00 +0.158 C ATOM 31 C LIG 1 -2.628 -2.552 -1.173 0.00 0.00 +0.120 C BRANCH 30 32 ATOM 32 C LIG 1 -3.446 -0.430 -2.415 0.00 0.00 +0.413 C ATOM 33 F LIG 1 -4.565 0.335 -2.511 0.00 0.00 -0.168 F ATOM 34 F LIG 1 -2.380 0.402 -2.444 0.00 0.00 -0.168 F ATOM 35 F LIG 1 -3.398 -1.188 -3.537 0.00 0.00 -0.168 F ENDBRANCH 30 32 ENDBRANCH 24 30 BRANCH 24 36 ATOM 36 C LIG 1 -4.517 0.328 0.637 0.00 0.00 +0.164 C BRANCH 36 37 ATOM 37 C LIG 1 -4.676 1.716 0.047 0.00 0.00 +0.059 A ATOM 38 N LIG 1 -3.549 2.442 -0.159 0.00 0.00 -0.255 NA ATOM 39 C LIG 1 -3.686 3.682 -0.688 0.00 0.00 +0.149 A ATOM 40 C LIG 1 -4.909 4.244 -0.996 0.00 0.00 +0.141 A ATOM 41 F LIG 1 -4.988 5.478 -1.508 0.00 0.00 -0.204 F ATOM 42 C LIG 1 -6.060 3.511 -0.757 0.00 0.00 +0.042 A ATOM 43 C LIG 1 -5.947 2.227 -0.224 0.00 0.00 +0.028 A ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 7