REMARK Name = BDB043341 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.172 -1.400 -0.709 0.00 0.00 +0.202 C ATOM 2 C LIG 1 0.064 -2.912 -0.542 0.00 0.00 +0.048 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.495 -0.720 0.505 0.00 0.00 +0.242 C ATOM 4 N LIG 1 -1.872 -0.777 0.487 0.00 0.00 -0.308 N ATOM 5 H LIG 1 -2.361 -1.139 -0.327 0.00 0.00 +0.149 HD ATOM 6 O LIG 1 0.140 -0.149 1.389 0.00 0.00 -0.273 OA BRANCH 4 7 ATOM 7 C LIG 1 -2.714 -0.056 1.440 0.00 0.00 +0.104 C BRANCH 7 8 ATOM 8 C LIG 1 -4.149 -0.662 1.454 0.00 0.00 +0.163 C BRANCH 8 9 ATOM 9 O LIG 1 -4.505 -1.045 0.122 0.00 0.00 -0.387 OA ATOM 10 H LIG 1 -5.476 -0.995 0.060 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 -4.231 -1.869 2.427 0.00 0.00 +0.145 C BRANCH 11 12 ATOM 12 O LIG 1 -4.086 -1.379 3.769 0.00 0.00 -0.389 OA ATOM 13 H LIG 1 -4.922 -0.962 4.041 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 -5.545 -2.670 2.373 0.00 0.00 +0.037 C BRANCH 14 15 ATOM 15 C LIG 1 -5.713 -3.678 1.218 0.00 0.00 -0.015 C ATOM 16 C LIG 1 -4.590 -4.717 1.180 0.00 0.00 +0.007 C ATOM 17 C LIG 1 -7.066 -4.387 1.354 0.00 0.00 +0.007 C ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 18 ATOM 18 C LIG 1 -2.673 1.476 1.194 0.00 0.00 +0.028 C BRANCH 18 19 ATOM 19 C LIG 1 -2.802 2.010 -0.255 0.00 0.00 -0.009 C ATOM 20 C LIG 1 -4.219 1.834 -0.833 0.00 0.00 +0.003 C ATOM 21 C LIG 1 -4.588 2.923 -1.835 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -4.563 4.311 -1.198 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -3.503 4.455 -0.106 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -2.345 3.488 -0.317 0.00 0.00 +0.003 C ENDBRANCH 18 19 ENDBRANCH 7 18 ENDBRANCH 4 7 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 O LIG 1 1.556 -1.091 -0.838 0.00 0.00 -0.355 OA BRANCH 25 26 ATOM 26 C LIG 1 1.861 -0.000 -1.715 0.00 0.00 +0.209 C BRANCH 26 31 ATOM 27 C LIG 1 6.430 -1.138 0.708 0.00 0.00 +0.124 C ATOM 28 C LIG 1 6.562 -1.119 -0.823 0.00 0.00 +0.050 C ATOM 29 C LIG 1 5.742 -0.002 -1.461 0.00 0.00 +0.110 C ATOM 30 N LIG 1 4.331 -0.085 -1.085 0.00 0.00 -0.299 N ATOM 31 C LIG 1 3.366 -0.014 -2.089 0.00 0.00 +0.245 C ATOM 32 O LIG 1 3.685 0.078 -3.280 0.00 0.00 -0.273 OA ATOM 33 C LIG 1 4.046 -0.446 0.307 0.00 0.00 +0.110 C ATOM 34 C LIG 1 5.264 -0.278 1.204 0.00 0.00 +0.050 C BRANCH 27 35 ATOM 35 O LIG 1 7.621 -0.635 1.329 0.00 0.00 -0.351 OA BRANCH 35 36 ATOM 36 C LIG 1 8.653 -1.612 1.434 0.00 0.00 +0.322 C BRANCH 36 38 ATOM 37 C LIG 1 8.386 -2.068 3.729 0.00 0.00 +0.196 C ATOM 38 O LIG 1 8.367 -2.605 2.412 0.00 0.00 -0.357 OA ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 27 35 ENDBRANCH 26 31 BRANCH 26 39 ATOM 39 C LIG 1 1.451 1.377 -1.159 0.00 0.00 +0.076 C BRANCH 39 40 ATOM 40 C LIG 1 1.530 2.496 -2.174 0.00 0.00 -0.044 A ATOM 41 C LIG 1 2.621 3.374 -2.177 0.00 0.00 +0.004 A ATOM 42 C LIG 1 2.697 4.403 -3.116 0.00 0.00 +0.000 A ATOM 43 C LIG 1 1.685 4.564 -4.060 0.00 0.00 +0.000 A ATOM 44 C LIG 1 0.597 3.694 -4.069 0.00 0.00 +0.000 A ATOM 45 C LIG 1 0.519 2.663 -3.131 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 26 39 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 18