REMARK Name = BDB025523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.056 -2.689 -0.260 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.616 -1.681 -0.928 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.006 -1.037 -1.439 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.448 -3.324 0.663 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 2.300 -0.506 -0.793 0.00 0.00 +0.241 C ATOM 6 N LIG 1 2.286 -1.740 -0.171 0.00 0.00 -0.286 N ATOM 7 C LIG 1 1.524 -2.863 -0.720 0.00 0.00 +0.164 C ATOM 8 C LIG 1 2.187 -4.107 -0.116 0.00 0.00 +0.065 C ATOM 9 C LIG 1 3.133 -3.583 0.971 0.00 0.00 +0.134 C ATOM 10 C LIG 1 2.796 -2.106 1.140 0.00 0.00 +0.140 C ATOM 11 O LIG 1 1.634 -0.342 -1.823 0.00 0.00 -0.273 OA BRANCH 9 12 ATOM 12 O LIG 1 4.486 -3.726 0.530 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 4.649 -3.073 -0.181 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 3.107 0.634 -0.156 0.00 0.00 +0.197 C BRANCH 14 15 ATOM 15 N LIG 1 4.532 0.332 -0.138 0.00 0.00 -0.239 N ATOM 16 N LIG 1 5.099 -0.447 -1.083 0.00 0.00 -0.065 NA ATOM 17 N LIG 1 6.374 -0.611 -0.757 0.00 0.00 -0.134 NA ATOM 18 C LIG 1 6.600 0.075 0.398 0.00 0.00 +0.086 A ATOM 19 C LIG 1 5.442 0.675 0.823 0.00 0.00 +0.134 A BRANCH 18 20 ATOM 20 C LIG 1 7.959 0.131 1.126 0.00 0.00 +0.041 C ATOM 21 C LIG 1 9.192 0.484 0.336 0.00 0.00 +0.010 C ATOM 22 C LIG 1 8.636 1.461 1.331 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 14 15 BRANCH 14 24 ATOM 23 C LIG 1 3.444 2.231 -2.168 0.00 0.00 +0.010 C ATOM 24 C LIG 1 2.781 2.011 -0.804 0.00 0.00 +0.016 C ATOM 25 C LIG 1 3.136 3.175 0.129 0.00 0.00 +0.010 C ENDBRANCH 14 24 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 26 ATOM 26 C LIG 1 -1.810 -1.084 -0.334 0.00 0.00 +0.163 C BRANCH 26 27 ATOM 27 C LIG 1 -1.346 -0.048 0.721 0.00 0.00 +0.231 C ATOM 28 O LIG 1 -0.223 0.456 0.750 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 -2.277 0.320 1.650 0.00 0.00 -0.328 N ATOM 30 H LIG 1 -3.246 0.029 1.601 0.00 0.00 +0.145 HD ATOM 31 H LIG 1 -2.024 1.028 2.326 0.00 0.00 +0.145 HD ENDBRANCH 26 27 BRANCH 26 32 ATOM 32 C LIG 1 -2.661 -0.415 -1.424 0.00 0.00 +0.067 C BRANCH 32 33 ATOM 33 C LIG 1 -4.061 -0.060 -0.978 0.00 0.00 -0.045 A ATOM 34 C LIG 1 -4.436 1.277 -0.809 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -5.724 1.602 -0.372 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -6.671 0.603 -0.097 0.00 0.00 -0.018 A ATOM 37 C LIG 1 -6.286 -0.734 -0.278 0.00 0.00 +0.009 A ATOM 38 C LIG 1 -5.000 -1.064 -0.715 0.00 0.00 +0.004 A BRANCH 36 39 ATOM 39 C LIG 1 -8.027 0.948 0.363 0.00 0.00 -0.018 A ATOM 40 C LIG 1 -8.561 0.381 1.533 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -9.848 0.709 1.970 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -10.623 1.609 1.243 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -10.114 2.180 0.080 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -8.827 1.853 -0.355 0.00 0.00 +0.008 A ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 2 26 TORSDOF 11