REMARK Name = BDB040898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.126 -1.275 1.279 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.788 -0.423 0.383 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.573 0.943 0.278 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -2.296 1.336 -0.877 0.00 0.00 +0.094 A ATOM 5 N LIG 1 -2.873 0.274 -1.465 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 -0.742 1.636 1.306 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.364 0.693 1.818 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.811 -0.704 -0.521 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -0.214 -0.694 2.192 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.247 -1.335 3.141 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.277 2.989 0.799 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.729 4.152 1.454 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.316 5.420 1.037 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.558 5.538 -0.034 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.953 6.753 -0.435 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.024 4.412 -0.697 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.610 3.143 -0.282 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.854 -1.670 -0.476 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.284 -2.211 0.743 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.338 -3.127 0.768 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.980 -3.489 -0.416 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.579 -2.926 -1.627 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.527 -2.010 -1.659 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 1.428 0.391 0.844 0.00 0.00 -0.299 N ATOM 25 H LIG 1 1.165 -0.196 0.063 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.755 0.398 1.222 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.147 0.829 2.298 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 3.720 -0.184 0.247 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.912 -0.730 0.742 0.00 0.00 +0.016 A ATOM 30 C LIG 1 5.857 -1.290 -0.128 0.00 0.00 -0.050 A ATOM 31 C LIG 1 7.113 -1.907 0.413 0.00 0.00 +0.044 C ATOM 32 C LIG 1 5.587 -1.315 -1.501 0.00 0.00 +0.003 A ATOM 33 C LIG 1 4.408 -0.759 -2.001 0.00 0.00 +0.001 A ATOM 34 C LIG 1 3.476 -0.189 -1.132 0.00 0.00 +0.013 A ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 36 ATOM 35 C LIG 1 0.150 -3.285 0.598 0.00 0.00 +0.025 C ATOM 36 C LIG 1 -1.128 -2.740 1.228 0.00 0.00 +0.112 C ENDBRANCH 1 36 BRANCH 4 37 ATOM 37 C LIG 1 -2.486 2.684 -1.509 0.00 0.00 +0.213 C BRANCH 37 38 ATOM 38 O LIG 1 -3.611 2.696 -2.394 0.00 0.00 -0.389 OA ATOM 39 H LIG 1 -3.780 1.750 -2.581 0.00 0.00 +0.210 HD ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 7