REMARK Name = BDB041861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.685 -1.613 -0.778 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -1.569 -1.048 0.359 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -1.969 -2.182 1.340 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -1.858 -2.011 2.561 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -2.504 -3.357 0.786 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.220 -3.588 -0.569 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.685 -4.587 -1.417 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.805 -4.777 -2.438 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -1.027 -3.687 -2.428 0.00 0.00 +0.066 A ATOM 10 C LIG 1 -0.010 -3.502 -3.494 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -1.300 -2.867 -1.306 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 0.895 0.962 -3.127 0.00 0.00 -0.030 A ATOM 13 C LIG 1 0.714 -0.005 -2.124 0.00 0.00 +0.009 A ATOM 14 C LIG 1 -0.525 -0.646 -1.939 0.00 0.00 -0.037 A ATOM 15 C LIG 1 -1.586 -0.299 -2.793 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -1.408 0.642 -3.807 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -0.177 1.276 -3.969 0.00 0.00 +0.005 A BRANCH 12 18 ATOM 18 C LIG 1 2.204 1.698 -3.236 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 3.527 3.315 -1.950 0.00 0.00 +0.241 C ATOM 20 N LIG 1 2.369 2.607 -2.126 0.00 0.00 -0.307 N ATOM 21 H LIG 1 1.639 2.643 -1.426 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.489 3.246 -2.705 0.00 0.00 -0.271 OA BRANCH 19 24 ATOM 23 C LIG 1 2.498 4.790 -0.262 0.00 0.00 +0.019 C ATOM 24 C LIG 1 3.587 4.128 -0.698 0.00 0.00 +0.021 C BRANCH 24 25 ATOM 25 C LIG 1 4.952 4.142 -0.045 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 4.933 4.474 1.396 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 6.308 4.453 1.949 0.00 0.00 +0.086 C ATOM 28 C LIG 1 6.099 2.998 2.396 0.00 0.00 +0.031 C ATOM 29 C LIG 1 4.602 3.277 2.206 0.00 0.00 +0.086 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 7 30 ATOM 30 C LIG 1 -3.931 -5.272 -1.426 0.00 0.00 +0.067 A ATOM 31 C LIG 1 -4.059 -6.463 -2.158 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -5.282 -7.137 -2.188 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -6.385 -6.617 -1.510 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.272 -5.415 -0.810 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -5.051 -4.738 -0.772 0.00 0.00 +0.028 A ENDBRANCH 7 30 BRANCH 2 36 ATOM 36 N LIG 1 -0.884 -0.020 1.164 0.00 0.00 -0.299 N ATOM 37 H LIG 1 -0.716 -0.291 2.129 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -1.010 1.321 0.884 0.00 0.00 +0.245 C ATOM 39 O LIG 1 -1.617 1.754 -0.088 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -0.379 2.272 1.848 0.00 0.00 +0.037 A ATOM 41 C LIG 1 -0.763 3.620 1.796 0.00 0.00 +0.025 A ATOM 42 C LIG 1 -0.191 4.566 2.663 0.00 0.00 +0.056 A ATOM 43 C LIG 1 0.782 4.144 3.581 0.00 0.00 +0.012 A ATOM 44 C LIG 1 1.168 2.805 3.637 0.00 0.00 +0.001 A ATOM 45 C LIG 1 0.600 1.872 2.768 0.00 0.00 +0.013 A BRANCH 42 46 ATOM 46 C LIG 1 -0.599 6.016 2.572 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -1.943 6.176 2.425 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -0.027 6.649 1.511 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -0.254 6.742 3.672 0.00 0.00 -0.166 F ENDBRANCH 42 46 ENDBRANCH 38 40 ENDBRANCH 2 36 BRANCH 5 50 ATOM 50 C LIG 1 -2.864 -4.428 1.725 0.00 0.00 +0.112 C ATOM 51 C LIG 1 -1.653 -5.250 2.152 0.00 0.00 +0.025 C ENDBRANCH 5 50 TORSDOF 11