REMARK Name = BDB025535 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.059 -1.844 2.286 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.136 -0.743 1.476 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.688 -0.283 1.087 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.850 -2.622 2.570 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -2.623 -2.127 0.785 0.00 0.00 +0.241 C ATOM 6 N LIG 1 -2.638 -1.648 2.114 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -1.453 -1.923 2.936 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -1.784 -3.218 3.662 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -3.261 -3.014 3.997 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -3.804 -2.095 2.882 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -1.879 -3.041 0.444 0.00 0.00 -0.273 OA BRANCH 9 12 ATOM 12 O LIG 1 -3.404 -2.398 5.276 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -2.918 -1.556 5.289 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -3.606 -1.395 -0.161 0.00 0.00 +0.200 C BRANCH 14 18 ATOM 15 C LIG 1 -3.513 2.182 0.225 0.00 0.00 +0.108 A ATOM 16 N LIG 1 -2.188 1.848 0.115 0.00 0.00 -0.132 NA ATOM 17 N LIG 1 -2.105 0.538 -0.064 0.00 0.00 -0.065 NA ATOM 18 N LIG 1 -3.358 0.043 -0.068 0.00 0.00 -0.239 N ATOM 19 C LIG 1 -4.273 1.035 0.134 0.00 0.00 +0.136 A BRANCH 15 20 ATOM 20 C LIG 1 -3.938 3.593 0.412 0.00 0.00 +0.218 C BRANCH 20 22 ATOM 21 C LIG 1 -4.549 4.269 -1.776 0.00 0.00 +0.194 C ATOM 22 O LIG 1 -5.009 3.978 -0.461 0.00 0.00 -0.377 OA ENDBRANCH 20 22 ENDBRANCH 15 20 ENDBRANCH 14 18 BRANCH 14 23 ATOM 23 C LIG 1 -3.668 -1.928 -1.635 0.00 0.00 -0.007 C ATOM 24 C LIG 1 -2.328 -1.809 -2.383 0.00 0.00 +0.013 C ATOM 25 C LIG 1 -4.728 -1.139 -2.440 0.00 0.00 +0.013 C ATOM 26 C LIG 1 -4.117 -3.407 -1.643 0.00 0.00 +0.013 C ENDBRANCH 14 23 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 27 ATOM 27 C LIG 1 1.388 -0.548 0.733 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 C LIG 1 1.325 -1.442 -0.523 0.00 0.00 +0.231 C ATOM 29 O LIG 1 1.009 -1.059 -1.646 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 1.584 -2.768 -0.292 0.00 0.00 -0.328 N ATOM 31 H LIG 1 1.355 -3.401 -1.046 0.00 0.00 +0.145 HD ATOM 32 H LIG 1 1.471 -3.124 0.655 0.00 0.00 +0.145 HD ENDBRANCH 27 28 BRANCH 27 33 ATOM 33 C LIG 1 1.563 0.934 0.369 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 C LIG 1 2.987 1.277 -0.004 0.00 0.00 -0.045 A ATOM 35 C LIG 1 3.392 1.277 -1.343 0.00 0.00 +0.004 A ATOM 36 C LIG 1 4.714 1.577 -1.685 0.00 0.00 +0.009 A ATOM 37 C LIG 1 5.668 1.881 -0.700 0.00 0.00 -0.018 A ATOM 38 C LIG 1 5.251 1.874 0.640 0.00 0.00 +0.009 A ATOM 39 C LIG 1 3.930 1.575 0.986 0.00 0.00 +0.004 A BRANCH 37 40 ATOM 40 C LIG 1 7.060 2.195 -1.062 0.00 0.00 -0.018 A ATOM 41 C LIG 1 8.134 1.501 -0.480 0.00 0.00 +0.008 A ATOM 42 C LIG 1 9.456 1.798 -0.824 0.00 0.00 +0.001 A ATOM 43 C LIG 1 9.726 2.795 -1.757 0.00 0.00 +0.000 A ATOM 44 C LIG 1 8.677 3.496 -2.346 0.00 0.00 +0.001 A ATOM 45 C LIG 1 7.356 3.197 -2.002 0.00 0.00 +0.008 A ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 2 27 TORSDOF 12