REMARK Name = BDB063502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.590 0.238 -0.631 0.00 0.00 +0.122 A ATOM 2 C LIG 1 5.347 -1.136 -0.606 0.00 0.00 +0.059 A ATOM 3 C LIG 1 4.054 -1.629 -0.822 0.00 0.00 +0.053 A ATOM 4 C LIG 1 2.995 -0.761 -1.067 0.00 0.00 +0.011 A ATOM 5 C LIG 1 1.653 -1.361 -1.288 0.00 0.00 +0.074 A ATOM 6 N LIG 1 1.456 -2.647 -1.276 0.00 0.00 -0.175 NA ATOM 7 N LIG 1 2.511 -3.469 -1.036 0.00 0.00 -0.242 N ATOM 8 H LIG 1 2.312 -4.465 -1.014 0.00 0.00 +0.192 HD ATOM 9 C LIG 1 3.238 0.617 -1.101 0.00 0.00 +0.014 A ATOM 10 C LIG 1 3.804 -3.078 -0.795 0.00 0.00 +0.273 A ATOM 11 O LIG 1 4.706 -3.877 -0.572 0.00 0.00 -0.266 OA ATOM 12 C LIG 1 4.532 1.113 -0.882 0.00 0.00 +0.046 A ENDROOT BRANCH 1 13 ATOM 13 O LIG 1 6.890 0.590 -0.405 0.00 0.00 -0.486 OA BRANCH 13 14 ATOM 14 C LIG 1 7.186 1.979 -0.310 0.00 0.00 +0.284 C BRANCH 14 20 ATOM 15 C LIG 1 8.639 0.785 2.155 0.00 0.00 +0.152 C ATOM 16 N LIG 1 9.276 1.520 1.085 0.00 0.00 -0.309 N ATOM 17 C LIG 1 10.610 1.820 0.962 0.00 0.00 +0.291 A ATOM 18 N LIG 1 10.858 2.564 -0.099 0.00 0.00 -0.215 NA ATOM 19 C LIG 1 9.646 2.715 -0.714 0.00 0.00 +0.139 A ATOM 20 C LIG 1 8.641 2.079 -0.011 0.00 0.00 +0.077 A BRANCH 17 21 ATOM 21 N LIG 1 11.638 1.386 1.872 0.00 0.00 +0.093 N ATOM 22 O LIG 1 12.689 2.041 1.897 0.00 0.00 -0.123 OA ATOM 23 O LIG 1 11.397 0.394 2.574 0.00 0.00 -0.123 OA ENDBRANCH 17 21 ENDBRANCH 14 20 ENDBRANCH 13 14 ENDBRANCH 1 13 BRANCH 5 24 ATOM 24 C LIG 1 0.476 -0.427 -1.554 0.00 0.00 +0.093 C BRANCH 24 25 ATOM 25 C LIG 1 -0.880 -1.095 -1.615 0.00 0.00 -0.041 A ATOM 26 C LIG 1 -1.701 -1.139 -0.477 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -2.948 -1.773 -0.538 0.00 0.00 +0.072 A ATOM 28 C LIG 1 -3.358 -2.401 -1.709 0.00 0.00 +0.135 A ATOM 29 F LIG 1 -4.538 -3.034 -1.774 0.00 0.00 -0.205 F ATOM 30 C LIG 1 -2.551 -2.368 -2.842 0.00 0.00 +0.039 A ATOM 31 C LIG 1 -1.317 -1.714 -2.797 0.00 0.00 +0.007 A BRANCH 27 32 ATOM 32 C LIG 1 -3.774 -1.829 0.678 0.00 0.00 +0.249 C ATOM 33 N LIG 1 -4.964 -1.109 0.725 0.00 0.00 -0.294 N ATOM 34 C LIG 1 -5.440 -0.201 -0.328 0.00 0.00 +0.127 C ATOM 35 C LIG 1 -6.921 0.176 -0.176 0.00 0.00 +0.127 C ATOM 36 N LIG 1 -7.237 0.693 1.157 0.00 0.00 -0.298 N ATOM 37 C LIG 1 -8.261 1.585 1.433 0.00 0.00 +0.219 C ATOM 38 O LIG 1 -8.463 2.064 2.543 0.00 0.00 -0.275 OA ATOM 39 C LIG 1 -6.412 0.213 2.268 0.00 0.00 +0.127 C ATOM 40 C LIG 1 -5.741 -1.132 1.970 0.00 0.00 +0.127 C ATOM 41 O LIG 1 -3.334 -2.478 1.624 0.00 0.00 -0.270 OA BRANCH 37 42 ATOM 42 C LIG 1 -9.144 1.980 0.300 0.00 0.00 +0.075 C ATOM 43 C LIG 1 -10.634 2.113 0.526 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -10.108 0.988 -0.311 0.00 0.00 +0.013 C ENDBRANCH 37 42 ENDBRANCH 27 32 ENDBRANCH 24 25 ENDBRANCH 5 24 TORSDOF 8