REMARK Name = BDB056815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.482 0.680 0.029 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.107 0.705 0.799 0.00 0.00 +0.043 C ATOM 3 C LIG 1 1.101 0.884 -0.143 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.351 0.852 0.624 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.324 -0.093 0.312 0.00 0.00 +0.216 C ATOM 6 O LIG 1 3.171 -0.923 -0.585 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 2.450 1.771 1.755 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.206 2.639 1.916 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.071 1.794 1.915 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 4.600 -0.046 1.143 0.00 0.00 +0.097 C BRANCH 10 11 ATOM 11 C LIG 1 5.597 -1.137 0.744 0.00 0.00 +0.024 C BRANCH 11 12 ATOM 12 C LIG 1 6.894 -1.016 1.555 0.00 0.00 +0.084 C BRANCH 12 13 ATOM 13 N LIG 1 7.811 -2.152 1.362 0.00 0.00 -0.308 NA ATOM 14 C LIG 1 8.332 -2.218 -0.005 0.00 0.00 +0.104 C ATOM 15 C LIG 1 8.924 -2.063 2.311 0.00 0.00 +0.104 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 17 ATOM 16 C LIG 1 -4.014 1.005 0.695 0.00 0.00 +0.023 A ATOM 17 C LIG 1 -2.718 0.466 0.949 0.00 0.00 -0.005 A ATOM 18 C LIG 1 -2.576 -0.355 2.098 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -3.628 -0.604 2.985 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -4.871 -0.046 2.746 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -5.053 0.741 1.616 0.00 0.00 +0.131 A ATOM 22 F LIG 1 -6.277 1.258 1.412 0.00 0.00 -0.205 F BRANCH 16 25 ATOM 23 C LIG 1 -4.644 3.995 -1.556 0.00 0.00 -0.047 A ATOM 24 C LIG 1 -4.295 3.215 -0.442 0.00 0.00 +0.012 A ATOM 25 C LIG 1 -4.372 1.812 -0.482 0.00 0.00 -0.015 A ATOM 26 C LIG 1 -4.840 1.201 -1.655 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -5.192 1.968 -2.767 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -5.094 3.359 -2.718 0.00 0.00 +0.003 A BRANCH 23 30 ATOM 29 C LIG 1 -5.840 6.102 -0.904 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -4.567 5.500 -1.483 0.00 0.00 +0.032 C ENDBRANCH 23 30 ENDBRANCH 16 25 ENDBRANCH 1 17 BRANCH 1 31 ATOM 31 O LIG 1 -1.533 1.985 -0.572 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 -2.089 1.939 -1.370 0.00 0.00 +0.211 HD ENDBRANCH 1 31 BRANCH 1 33 ATOM 33 C LIG 1 -1.512 -0.362 -1.129 0.00 0.00 +0.041 C BRANCH 33 34 ATOM 34 C LIG 1 -1.211 -1.814 -0.740 0.00 0.00 +0.022 C BRANCH 34 35 ATOM 35 C LIG 1 -1.264 -2.724 -1.966 0.00 0.00 +0.107 C BRANCH 35 36 ATOM 36 N LIG 1 -0.971 -4.093 -1.616 0.00 0.00 -0.281 N ATOM 37 H LIG 1 -0.171 -4.302 -1.031 0.00 0.00 +0.152 HD ATOM 38 C LIG 1 -1.358 -5.130 -2.414 0.00 0.00 +0.400 C ATOM 39 O LIG 1 -2.121 -5.049 -3.364 0.00 0.00 -0.226 OA BRANCH 38 40 ATOM 40 O LIG 1 -0.749 -6.263 -1.992 0.00 0.00 -0.454 OA ATOM 41 C LIG 1 -1.097 -7.421 -2.751 0.00 0.00 +0.282 C ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 14