REMARK Name = BDB037381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.311 0.684 1.132 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.029 0.714 0.687 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -2.051 -0.356 0.589 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -3.423 0.237 0.953 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -3.686 1.664 0.399 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -2.607 2.563 0.273 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -4.857 2.006 0.179 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -1.313 2.046 0.453 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -0.068 2.679 0.459 0.00 0.00 -0.218 N ATOM 10 N LIG 1 0.849 1.913 1.115 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -1.886 -0.943 -0.810 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.256 -2.197 -0.947 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.074 -2.780 -2.202 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -1.524 -2.117 -3.334 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -1.354 -2.674 -4.540 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -2.151 -0.883 -3.233 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -2.333 -0.297 -1.977 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 0.392 3.841 -0.210 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -0.154 4.218 -1.440 0.00 0.00 +0.028 A ATOM 20 C LIG 1 0.335 5.346 -2.104 0.00 0.00 +0.002 A ATOM 21 C LIG 1 1.380 6.085 -1.552 0.00 0.00 +0.000 A ATOM 22 C LIG 1 1.953 5.689 -0.344 0.00 0.00 +0.002 A ATOM 23 C LIG 1 1.471 4.561 0.322 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -4.564 -0.616 0.604 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -5.369 -0.127 0.225 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.745 -1.845 1.193 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.944 -2.323 1.989 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.998 -2.574 0.850 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -6.459 -3.561 1.734 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.636 -4.276 1.461 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -8.335 -4.003 0.275 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -7.872 -3.033 -0.616 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.705 -2.322 -0.333 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -8.131 -5.346 2.404 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -7.858 -6.601 1.954 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -7.590 -5.266 3.651 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -9.481 -5.298 2.583 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -2.952 3.986 0.217 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -3.596 4.425 -1.093 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 1.123 -0.483 1.593 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 3.111 -1.659 0.780 0.00 0.00 +0.241 C ATOM 42 N LIG 1 2.313 -0.552 0.779 0.00 0.00 -0.306 N ATOM 43 H LIG 1 2.620 0.313 0.349 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 2.842 -2.707 1.350 0.00 0.00 -0.271 OA BRANCH 41 46 ATOM 45 C LIG 1 4.443 -2.255 -1.103 0.00 0.00 +0.019 C ATOM 46 C LIG 1 4.365 -1.485 -0.003 0.00 0.00 +0.024 C BRANCH 46 47 ATOM 47 C LIG 1 5.380 -0.470 0.504 0.00 0.00 +0.088 C ATOM 48 C LIG 1 5.595 -0.575 2.026 0.00 0.00 +0.029 C BRANCH 47 49 ATOM 49 N LIG 1 6.649 -0.465 -0.255 0.00 0.00 -0.291 NA ATOM 50 C LIG 1 7.580 -1.569 0.042 0.00 0.00 +0.113 C ATOM 51 C LIG 1 8.891 -1.377 -0.739 0.00 0.00 +0.175 C ATOM 52 O LIG 1 9.604 -0.185 -0.380 0.00 0.00 -0.377 OA ATOM 53 C LIG 1 8.786 0.786 0.279 0.00 0.00 +0.175 C ATOM 54 C LIG 1 7.345 0.838 -0.259 0.00 0.00 +0.113 C ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11