REMARK Name = BDB043276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.053 2.231 0.269 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.566 2.646 1.038 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.568 1.135 -0.382 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.063 0.491 -1.219 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.995 0.736 0.046 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 N LIG 1 -2.470 -0.256 -0.916 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -1.734 -0.746 -1.421 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.702 -0.157 -1.522 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.541 0.687 -1.206 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.988 -1.252 -2.569 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N LIG 1 -5.115 -0.797 -3.384 0.00 0.00 -0.304 N ATOM 12 H LIG 1 -5.908 -0.432 -2.869 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -4.916 -0.304 -4.653 0.00 0.00 +0.211 C ATOM 14 O LIG 1 -3.844 -0.357 -5.248 0.00 0.00 -0.276 OA ATOM 15 C LIG 1 -6.151 0.306 -5.257 0.00 0.00 +0.109 C ENDBRANCH 10 11 BRANCH 10 16 ATOM 16 C LIG 1 -4.304 -2.562 -1.831 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -4.673 -3.744 -2.702 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -5.695 -4.614 -2.288 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -6.020 -5.747 -3.039 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.329 -6.025 -4.215 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.310 -5.173 -4.635 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.975 -4.047 -3.879 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -1.966 0.148 1.465 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -3.341 -0.189 2.052 0.00 0.00 +0.002 C BRANCH 24 25 ATOM 25 C LIG 1 -4.195 1.050 2.329 0.00 0.00 -0.003 C ATOM 26 C LIG 1 -5.533 0.676 2.949 0.00 0.00 +0.004 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 3 5 BRANCH 1 27 ATOM 27 C LIG 1 1.352 2.638 0.154 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 2.110 2.271 1.461 0.00 0.00 +0.135 C BRANCH 28 29 ATOM 29 O LIG 1 1.471 2.951 2.556 0.00 0.00 -0.390 OA ATOM 30 H LIG 1 2.061 2.880 3.327 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 2.134 0.770 1.803 0.00 0.00 +0.046 C BRANCH 31 32 ATOM 32 C LIG 1 2.892 -0.129 0.804 0.00 0.00 +0.080 C BRANCH 32 35 ATOM 33 N LIG 1 2.768 -2.069 2.338 0.00 0.00 -0.315 N ATOM 34 H LIG 1 2.902 -1.402 3.087 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 2.574 -1.610 1.053 0.00 0.00 +0.216 C ATOM 36 O LIG 1 2.203 -2.348 0.141 0.00 0.00 -0.276 OA BRANCH 33 37 ATOM 37 C LIG 1 2.391 -3.422 2.698 0.00 0.00 +0.104 C BRANCH 37 38 ATOM 38 C LIG 1 2.842 -3.764 4.114 0.00 0.00 +0.018 C BRANCH 38 40 ATOM 39 C LIG 1 2.934 -6.297 3.830 0.00 0.00 +0.004 C ATOM 40 C LIG 1 2.341 -5.127 4.598 0.00 0.00 -0.002 C ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 32 35 BRANCH 32 41 ATOM 41 C LIG 1 4.412 0.164 0.693 0.00 0.00 -0.005 C ATOM 42 C LIG 1 5.070 -0.694 -0.396 0.00 0.00 +0.008 C ATOM 43 C LIG 1 5.198 0.030 1.999 0.00 0.00 +0.008 C ENDBRANCH 32 41 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 44 ATOM 44 C LIG 1 1.382 4.151 -0.161 0.00 0.00 +0.028 C BRANCH 44 45 ATOM 45 C LIG 1 2.777 4.795 -0.292 0.00 0.00 -0.009 C ATOM 46 C LIG 1 2.630 6.306 -0.572 0.00 0.00 +0.003 C ATOM 47 C LIG 1 3.861 6.941 -1.226 0.00 0.00 +0.000 C ATOM 48 C LIG 1 5.140 6.179 -0.914 0.00 0.00 +0.000 C ATOM 49 C LIG 1 5.066 4.729 -1.387 0.00 0.00 +0.000 C ATOM 50 C LIG 1 3.651 4.141 -1.368 0.00 0.00 +0.003 C ENDBRANCH 44 45 ENDBRANCH 27 44 ENDBRANCH 1 27 TORSDOF 21