REMARK Name = BDB064599 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.179 -0.138 -1.114 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.479 -1.315 -0.979 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.946 -2.213 -1.089 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.683 0.952 -0.837 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -4.192 1.420 -0.636 0.00 0.00 +0.240 C ATOM 6 N LIG 1 -3.372 0.933 -1.631 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -2.610 -0.313 -1.667 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -2.549 -0.632 -3.157 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -2.405 0.752 -3.795 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -3.219 1.668 -2.875 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -4.797 2.484 -0.754 0.00 0.00 -0.273 OA BRANCH 5 12 ATOM 12 C LIG 1 -4.479 0.582 0.602 0.00 0.00 +0.117 C ATOM 13 C LIG 1 -4.076 1.212 1.969 0.00 0.00 -0.003 C ATOM 14 C LIG 1 -3.277 2.495 1.993 0.00 0.00 +0.013 C ATOM 15 C LIG 1 -4.995 1.061 3.157 0.00 0.00 +0.013 C ATOM 16 C LIG 1 -3.384 -0.020 1.464 0.00 0.00 +0.044 C BRANCH 12 19 ATOM 17 C LIG 1 -7.496 -1.606 -0.130 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -6.034 -1.259 -0.034 0.00 0.00 +0.211 C ATOM 19 N LIG 1 -5.795 -0.041 0.558 0.00 0.00 -0.301 N ATOM 20 H LIG 1 -6.570 0.609 0.643 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -5.164 -2.009 -0.463 0.00 0.00 -0.276 OA ENDBRANCH 12 19 ENDBRANCH 5 12 BRANCH 9 22 ATOM 22 O LIG 1 -2.885 0.735 -5.131 0.00 0.00 -0.390 OA ATOM 23 H LIG 1 -3.831 0.506 -5.113 0.00 0.00 +0.210 HD ENDBRANCH 9 22 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 C LIG 1 0.876 -1.346 -0.427 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 C LIG 1 1.110 -2.777 0.087 0.00 0.00 +0.231 C ATOM 26 O LIG 1 0.401 -3.727 -0.243 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 2.153 -2.959 0.946 0.00 0.00 -0.328 N ATOM 28 H LIG 1 2.833 -2.236 1.147 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 2.350 -3.901 1.258 0.00 0.00 +0.145 HD ENDBRANCH 24 25 BRANCH 24 30 ATOM 30 C LIG 1 1.915 -0.956 -1.493 0.00 0.00 +0.067 C BRANCH 30 31 ATOM 31 C LIG 1 3.263 -0.587 -0.921 0.00 0.00 -0.045 A ATOM 32 C LIG 1 4.377 -1.407 -1.128 0.00 0.00 +0.004 A ATOM 33 C LIG 1 5.617 -1.070 -0.576 0.00 0.00 +0.009 A ATOM 34 C LIG 1 5.780 0.096 0.189 0.00 0.00 -0.018 A ATOM 35 C LIG 1 4.657 0.916 0.380 0.00 0.00 +0.009 A ATOM 36 C LIG 1 3.415 0.583 -0.169 0.00 0.00 +0.004 A BRANCH 34 37 ATOM 37 C LIG 1 7.087 0.450 0.766 0.00 0.00 -0.018 A ATOM 38 C LIG 1 7.804 -0.466 1.555 0.00 0.00 +0.008 A ATOM 39 C LIG 1 9.045 -0.129 2.104 0.00 0.00 +0.001 A ATOM 40 C LIG 1 9.591 1.131 1.871 0.00 0.00 +0.000 A ATOM 41 C LIG 1 8.899 2.053 1.092 0.00 0.00 +0.001 A ATOM 42 C LIG 1 7.658 1.715 0.545 0.00 0.00 +0.008 A ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 2 24 TORSDOF 9