REMARK Name = BDB064662 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.767 -1.599 -1.231 0.00 0.00 +0.241 C ATOM 2 N LIG 1 -1.744 -1.185 -0.362 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.396 -0.991 -0.922 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.240 -2.372 -0.809 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -0.221 -2.792 0.584 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.579 -2.080 0.783 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.523 -2.333 -2.191 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.218 -0.269 -2.277 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.023 0.170 -2.643 0.00 0.00 -0.302 N ATOM 10 H LIG 1 1.048 0.496 -3.605 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -1.147 -0.028 -3.048 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.308 0.074 -1.945 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 3.196 -0.929 -2.706 0.00 0.00 +0.231 C ATOM 14 O LIG 1 3.106 -1.143 -3.912 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 4.143 -1.575 -1.962 0.00 0.00 -0.328 N ATOM 16 H LIG 1 4.791 -2.164 -2.471 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 4.451 -1.218 -1.066 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 2.983 1.454 -1.894 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 4.149 1.522 -0.935 0.00 0.00 -0.045 A ATOM 20 C LIG 1 5.464 1.554 -1.414 0.00 0.00 +0.004 A ATOM 21 C LIG 1 6.541 1.597 -0.523 0.00 0.00 +0.009 A ATOM 22 C LIG 1 6.336 1.610 0.865 0.00 0.00 -0.018 A ATOM 23 C LIG 1 5.013 1.575 1.334 0.00 0.00 +0.009 A ATOM 24 C LIG 1 3.932 1.534 0.448 0.00 0.00 +0.004 A BRANCH 22 25 ATOM 25 C LIG 1 7.472 1.669 1.799 0.00 0.00 -0.018 A ATOM 26 C LIG 1 8.442 2.680 1.694 0.00 0.00 +0.008 A ATOM 27 C LIG 1 9.519 2.739 2.580 0.00 0.00 +0.001 A ATOM 28 C LIG 1 9.645 1.786 3.589 0.00 0.00 +0.000 A ATOM 29 C LIG 1 8.693 0.776 3.713 0.00 0.00 +0.001 A ATOM 30 C LIG 1 7.616 0.718 2.826 0.00 0.00 +0.008 A ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 31 ATOM 31 O LIG 1 0.742 -2.320 1.531 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 0.466 -2.635 2.409 0.00 0.00 +0.210 HD ENDBRANCH 5 31 BRANCH 1 33 ATOM 33 C LIG 1 -4.214 -1.294 -0.787 0.00 0.00 +0.200 C BRANCH 33 34 ATOM 34 N LIG 1 -4.300 -0.293 0.275 0.00 0.00 -0.239 N ATOM 35 N LIG 1 -3.893 0.978 0.116 0.00 0.00 -0.065 NA ATOM 36 N LIG 1 -4.124 1.627 1.250 0.00 0.00 -0.134 NA ATOM 37 C LIG 1 -4.688 0.749 2.123 0.00 0.00 +0.086 A ATOM 38 C LIG 1 -4.802 -0.485 1.538 0.00 0.00 +0.134 A BRANCH 37 39 ATOM 39 C LIG 1 -5.118 1.112 3.560 0.00 0.00 +0.041 C ATOM 40 C LIG 1 -6.185 2.161 3.746 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -6.489 0.722 4.054 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 33 34 BRANCH 33 42 ATOM 42 C LIG 1 -5.263 -1.135 -1.959 0.00 0.00 -0.004 C ATOM 43 C LIG 1 -6.593 -0.531 -1.444 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -5.627 -2.554 -2.485 0.00 0.00 +0.013 C BRANCH 42 46 ATOM 45 C LIG 1 -4.357 1.122 -2.961 0.00 0.00 +0.004 C ATOM 46 C LIG 1 -4.771 -0.321 -3.192 0.00 0.00 +0.005 C ENDBRANCH 42 46 ENDBRANCH 33 42 ENDBRANCH 1 33 TORSDOF 12