REMARK Name = BDB042970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.412 1.911 -0.799 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.028 2.109 -1.266 0.00 0.00 +0.116 C ATOM 3 C LIG 1 0.717 0.857 -0.832 0.00 0.00 +0.013 C ATOM 4 C LIG 1 2.079 0.567 -1.501 0.00 0.00 +0.094 C ATOM 5 N LIG 1 2.572 0.100 -0.174 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 1.557 0.989 0.466 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -0.351 -0.228 -0.828 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -1.567 0.529 -0.294 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -3.276 2.936 0.428 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -1.909 2.859 0.122 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -1.043 3.707 0.720 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -1.576 4.574 1.597 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -2.878 4.678 1.918 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -3.751 3.839 1.322 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -4.153 2.077 -0.230 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -6.122 1.194 0.822 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -5.483 2.197 0.085 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -6.222 3.279 -0.405 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -7.583 3.379 -0.108 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -8.195 2.394 0.662 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -9.500 2.498 0.946 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -7.479 1.299 1.134 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -5.420 -1.171 0.591 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -5.373 0.027 1.318 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -4.764 0.161 2.376 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -6.101 -1.325 -0.715 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -7.449 -2.033 -0.560 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -5.230 -2.029 -1.756 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -3.330 -2.428 1.101 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -4.843 -2.354 1.238 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 3.951 0.566 0.097 0.00 0.00 +0.060 C BRANCH 31 32 ATOM 32 C LIG 1 4.315 0.375 1.607 0.00 0.00 +0.000 C ATOM 33 C LIG 1 4.270 -1.065 2.121 0.00 0.00 +0.009 C ATOM 34 C LIG 1 5.668 1.004 1.968 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 4.967 -0.052 -0.904 0.00 0.00 +0.034 C BRANCH 35 36 ATOM 36 C LIG 1 4.856 -1.560 -1.159 0.00 0.00 +0.082 C BRANCH 36 37 ATOM 37 N LIG 1 5.830 -1.971 -2.183 0.00 0.00 -0.315 NA ATOM 38 H LIG 1 5.354 -2.600 -2.833 0.00 0.00 +0.122 HD BRANCH 37 39 ATOM 39 C LIG 1 6.982 -2.709 -1.636 0.00 0.00 +0.090 C BRANCH 39 40 ATOM 40 C LIG 1 7.914 -1.853 -0.781 0.00 0.00 +0.110 C BRANCH 40 41 ATOM 41 C LIG 1 9.150 -2.625 -0.379 0.00 0.00 +0.212 C ATOM 42 O LIG 1 9.339 -3.814 -0.604 0.00 0.00 -0.276 OA ATOM 43 N LIG 1 10.073 -1.885 0.302 0.00 0.00 -0.329 N ATOM 44 H LIG 1 10.036 -0.876 0.337 0.00 0.00 +0.145 HD ATOM 45 H LIG 1 10.948 -2.339 0.528 0.00 0.00 +0.145 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 14