REMARK Name = BDB000177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.177 -1.634 0.145 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.312 -2.713 -0.598 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -1.722 -2.761 -1.001 0.00 0.00 +0.162 C ATOM 4 C LIG 1 -2.377 -3.517 0.144 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -1.333 -4.604 0.427 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.010 -4.027 -0.058 0.00 0.00 +0.109 C ATOM 7 O LIG 1 -0.556 -0.753 0.598 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -2.443 -1.507 -1.540 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -2.852 -0.602 -0.588 0.00 0.00 -0.307 N ATOM 10 H LIG 1 -2.260 -0.588 0.240 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -2.621 -1.334 -2.748 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -3.393 0.692 -0.969 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.299 1.284 0.095 0.00 0.00 -0.024 A ATOM 14 C LIG 1 -4.659 2.641 -0.033 0.00 0.00 -0.042 A ATOM 15 C LIG 1 -5.548 3.225 0.878 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -6.077 2.467 1.922 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.733 1.123 2.051 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -4.123 3.419 -1.207 0.00 0.00 +0.035 C ATOM 19 C LIG 1 -2.639 3.142 -1.419 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -4.855 0.531 1.140 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -2.243 1.662 -1.312 0.00 0.00 +0.027 C ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 22 ATOM 22 C LIG 1 1.719 -1.541 0.236 0.00 0.00 +0.162 C BRANCH 22 23 ATOM 23 C LIG 1 2.198 -1.410 1.700 0.00 0.00 +0.018 C ATOM 24 C LIG 1 2.002 -0.021 2.327 0.00 0.00 +0.006 C ATOM 25 C LIG 1 2.356 -0.013 3.817 0.00 0.00 +0.000 C ATOM 26 C LIG 1 3.407 -1.055 4.198 0.00 0.00 +0.000 C ATOM 27 C LIG 1 4.381 -1.309 3.063 0.00 0.00 +0.000 C ATOM 28 C LIG 1 3.681 -1.827 1.810 0.00 0.00 +0.006 C ENDBRANCH 22 23 BRANCH 22 30 ATOM 29 C LIG 1 2.552 -0.529 -1.880 0.00 0.00 +0.231 C ATOM 30 N LIG 1 2.106 -0.401 -0.581 0.00 0.00 -0.302 N ATOM 31 H LIG 1 1.737 0.521 -0.352 0.00 0.00 +0.150 HD ATOM 32 O LIG 1 2.863 -1.609 -2.376 0.00 0.00 -0.274 OA BRANCH 29 34 ATOM 33 C LIG 1 3.523 0.746 -3.846 0.00 0.00 +0.034 C ATOM 34 C LIG 1 2.546 0.809 -2.668 0.00 0.00 +0.139 C BRANCH 34 35 ATOM 35 N LIG 1 2.725 1.958 -1.731 0.00 0.00 -0.298 NA ATOM 36 C LIG 1 2.240 3.208 -2.316 0.00 0.00 +0.105 C ATOM 37 C LIG 1 4.106 2.114 -1.272 0.00 0.00 +0.105 C ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 22 30 ENDBRANCH 1 22 TORSDOF 7