REMARK Name = BDB002394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.609 0.804 -0.271 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.339 -0.948 -0.576 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.200 -0.308 -1.004 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.970 -0.353 -1.992 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -3.858 -0.743 0.521 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.931 -1.954 -1.587 0.00 0.00 +0.161 C BRANCH 6 8 ATOM 7 C LIG 1 -3.410 -4.140 -0.565 0.00 0.00 +0.230 C ATOM 8 N LIG 1 -4.314 -3.121 -0.789 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -4.970 -2.921 -0.044 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -2.352 -4.222 -1.191 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -3.860 -5.232 0.448 0.00 0.00 +0.137 C ATOM 12 C LIG 1 -4.558 -4.687 1.693 0.00 0.00 +0.034 C BRANCH 11 14 ATOM 13 C LIG 1 -1.738 -5.510 1.682 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -2.712 -6.118 0.781 0.00 0.00 -0.309 NA ATOM 15 H LIG 1 -2.232 -6.315 -0.103 0.00 0.00 +0.122 HD ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 -5.155 -1.354 -2.315 0.00 0.00 +0.012 C ATOM 17 C LIG 1 -5.772 -2.376 -3.278 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -4.798 -0.086 -3.094 0.00 0.00 +0.009 C ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 -1.688 2.067 -1.152 0.00 0.00 +0.234 C ATOM 20 N LIG 1 -1.475 3.247 -0.480 0.00 0.00 -0.307 N ATOM 21 H LIG 1 -1.229 3.232 0.502 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -1.893 2.008 -2.364 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 -1.415 4.532 -1.163 0.00 0.00 +0.103 C ATOM 24 C LIG 1 -1.818 5.655 -0.220 0.00 0.00 -0.024 A ATOM 25 C LIG 1 -1.094 6.862 -0.159 0.00 0.00 -0.042 A ATOM 26 C LIG 1 -1.504 7.873 0.726 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -2.641 7.711 1.516 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.382 6.538 1.432 0.00 0.00 +0.000 A ATOM 29 C LIG 1 0.140 7.089 -0.997 0.00 0.00 +0.035 C ATOM 30 C LIG 1 0.215 6.155 -2.201 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -2.978 5.521 0.566 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -0.009 4.717 -1.758 0.00 0.00 +0.027 C ENDBRANCH 20 23 ENDBRANCH 1 19 BRANCH 1 33 ATOM 33 C LIG 1 -0.167 0.497 0.159 0.00 0.00 +0.032 C BRANCH 33 34 ATOM 34 C LIG 1 0.768 0.145 -1.007 0.00 0.00 +0.004 C BRANCH 34 35 ATOM 35 C LIG 1 2.239 0.035 -0.596 0.00 0.00 +0.019 C BRANCH 35 36 ATOM 36 C LIG 1 2.514 -1.070 0.418 0.00 0.00 +0.107 C BRANCH 36 37 ATOM 37 N LIG 1 3.934 -1.215 0.644 0.00 0.00 -0.281 N ATOM 38 H LIG 1 4.560 -1.331 -0.142 0.00 0.00 +0.152 HD ATOM 39 C LIG 1 4.452 -1.627 1.834 0.00 0.00 +0.401 C ATOM 40 O LIG 1 3.828 -1.763 2.875 0.00 0.00 -0.226 OA BRANCH 39 41 ATOM 41 O LIG 1 5.772 -1.870 1.671 0.00 0.00 -0.446 OA BRANCH 41 42 ATOM 42 C LIG 1 6.425 -2.327 2.857 0.00 0.00 +0.269 C BRANCH 42 43 ATOM 43 C LIG 1 7.870 -2.582 2.514 0.00 0.00 -0.010 A ATOM 44 C LIG 1 8.303 -3.868 2.161 0.00 0.00 +0.007 A ATOM 45 C LIG 1 9.638 -4.098 1.822 0.00 0.00 +0.000 A ATOM 46 C LIG 1 10.550 -3.043 1.825 0.00 0.00 +0.000 A ATOM 47 C LIG 1 10.128 -1.758 2.163 0.00 0.00 +0.000 A ATOM 48 C LIG 1 8.793 -1.526 2.501 0.00 0.00 +0.007 A ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 16