REMARK Name = BDB064577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.491 0.709 -1.044 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.766 0.265 -2.126 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.130 -1.044 -2.320 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -0.913 -1.120 -3.829 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -0.648 0.331 -4.225 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.565 1.121 -3.291 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.838 1.893 -0.962 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.222 -1.190 -1.588 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.684 -0.047 -0.976 0.00 0.00 -0.302 N ATOM 10 H LIG 1 0.279 0.828 -1.288 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 0.847 -2.248 -1.599 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.034 0.008 -0.419 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 2.991 0.371 -1.571 0.00 0.00 +0.231 C ATOM 14 O LIG 1 2.629 0.938 -2.602 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 4.308 0.072 -1.375 0.00 0.00 -0.328 N ATOM 16 H LIG 1 4.959 0.262 -2.125 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 4.636 -0.440 -0.565 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 2.117 1.064 0.694 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 3.278 0.851 1.635 0.00 0.00 -0.045 A ATOM 20 C LIG 1 3.249 -0.200 2.561 0.00 0.00 +0.004 A ATOM 21 C LIG 1 4.328 -0.418 3.419 0.00 0.00 +0.003 A ATOM 22 C LIG 1 5.449 0.419 3.377 0.00 0.00 -0.050 A ATOM 23 C LIG 1 6.619 0.163 4.279 0.00 0.00 +0.044 C ATOM 24 C LIG 1 5.481 1.464 2.448 0.00 0.00 +0.003 A ATOM 25 C LIG 1 4.402 1.683 1.589 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 26 ATOM 26 O LIG 1 -0.973 0.542 -5.589 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -0.308 0.071 -6.120 0.00 0.00 +0.210 HD ENDBRANCH 5 26 BRANCH 1 28 ATOM 28 C LIG 1 -2.877 -0.290 0.079 0.00 0.00 +0.164 C BRANCH 28 31 ATOM 29 C LIG 1 -1.468 1.239 3.263 0.00 0.00 +0.109 C ATOM 30 C LIG 1 -1.598 0.245 2.141 0.00 0.00 +0.211 C ATOM 31 N LIG 1 -2.688 0.455 1.331 0.00 0.00 -0.304 N ATOM 32 H LIG 1 -3.098 1.383 1.339 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -0.788 -0.662 1.979 0.00 0.00 -0.276 OA ENDBRANCH 28 31 BRANCH 28 34 ATOM 34 C LIG 1 -4.342 -0.826 -0.046 0.00 0.00 -0.011 C ATOM 35 C LIG 1 -4.531 -1.625 -1.350 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -5.393 0.302 -0.019 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -4.634 -1.783 1.131 0.00 0.00 +0.013 C ENDBRANCH 28 34 ENDBRANCH 1 28 TORSDOF 9