REMARK Name = BDB064587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.704 -1.486 -1.715 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -1.057 -2.425 -1.562 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -1.574 -0.502 -2.121 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.286 0.690 -2.101 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.913 -1.043 -2.657 0.00 0.00 +0.164 C ATOM 6 N LIG 1 -3.989 -0.050 -2.551 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -4.507 0.504 -1.402 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -5.242 1.501 -1.460 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 -4.568 0.244 -3.849 0.00 0.00 +0.140 C ATOM 10 C LIG 1 -4.119 -0.915 -4.735 0.00 0.00 +0.134 C ATOM 11 C LIG 1 -2.759 -1.302 -4.164 0.00 0.00 +0.065 C BRANCH 10 12 ATOM 12 O LIG 1 -5.011 -2.022 -4.590 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -4.810 -2.652 -5.305 0.00 0.00 +0.210 HD ENDBRANCH 10 12 BRANCH 7 14 ATOM 14 C LIG 1 -4.138 -0.130 -0.033 0.00 0.00 +0.164 C BRANCH 14 15 ATOM 15 N LIG 1 -3.615 0.963 0.782 0.00 0.00 -0.304 N ATOM 16 H LIG 1 -4.046 1.867 0.641 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 -2.398 0.884 1.414 0.00 0.00 +0.211 C ATOM 18 O LIG 1 -1.733 -0.144 1.502 0.00 0.00 -0.276 OA ATOM 19 C LIG 1 -1.962 2.165 2.063 0.00 0.00 +0.109 C ENDBRANCH 14 15 BRANCH 14 20 ATOM 20 C LIG 1 -5.335 -0.876 0.637 0.00 0.00 -0.011 C ATOM 21 C LIG 1 -6.504 0.063 0.998 0.00 0.00 +0.013 C ATOM 22 C LIG 1 -4.852 -1.564 1.934 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -5.864 -1.980 -0.306 0.00 0.00 +0.013 C ENDBRANCH 14 20 ENDBRANCH 7 14 ENDBRANCH 3 5 BRANCH 1 24 ATOM 24 C LIG 1 0.491 -1.155 -0.932 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 C LIG 1 0.803 -2.413 -0.101 0.00 0.00 +0.231 C ATOM 26 O LIG 1 0.305 -3.509 -0.348 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 1.671 -2.275 0.939 0.00 0.00 -0.328 N ATOM 28 H LIG 1 1.799 -3.068 1.553 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 1.941 -1.362 1.285 0.00 0.00 +0.145 HD ENDBRANCH 24 25 BRANCH 24 30 ATOM 30 C LIG 1 1.664 -0.734 -1.830 0.00 0.00 +0.067 C BRANCH 30 34 ATOM 31 C LIG 1 4.909 0.879 0.545 0.00 0.00 -0.018 A ATOM 32 C LIG 1 3.733 1.613 0.347 0.00 0.00 +0.009 A ATOM 33 C LIG 1 2.701 1.110 -0.449 0.00 0.00 +0.004 A ATOM 34 C LIG 1 2.824 -0.143 -1.060 0.00 0.00 -0.045 A ATOM 35 C LIG 1 4.015 -0.861 -0.899 0.00 0.00 +0.004 A ATOM 36 C LIG 1 5.043 -0.356 -0.102 0.00 0.00 +0.009 A BRANCH 31 40 ATOM 37 C LIG 1 7.996 2.218 3.204 0.00 0.00 +0.120 A ATOM 38 C LIG 1 8.142 2.368 1.823 0.00 0.00 +0.046 A ATOM 39 C LIG 1 7.135 1.941 0.949 0.00 0.00 +0.012 A ATOM 40 C LIG 1 5.959 1.363 1.444 0.00 0.00 -0.018 A ATOM 41 C LIG 1 5.816 1.228 2.833 0.00 0.00 +0.012 A ATOM 42 C LIG 1 6.825 1.650 3.706 0.00 0.00 +0.046 A BRANCH 37 44 ATOM 43 C LIG 1 9.063 2.298 5.316 0.00 0.00 +0.277 C ATOM 44 O LIG 1 9.045 2.678 3.949 0.00 0.00 -0.495 OA ENDBRANCH 37 44 ENDBRANCH 31 40 ENDBRANCH 30 34 ENDBRANCH 24 30 ENDBRANCH 1 24 TORSDOF 11