REMARK Name = BDB042906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.580 -1.882 1.696 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 1.163 -0.474 1.764 0.00 0.00 +0.094 C ATOM 3 C LIG 1 -0.293 -0.947 1.473 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -1.074 -0.089 0.473 0.00 0.00 +0.116 C ATOM 5 N LIG 1 -2.336 0.222 1.164 0.00 0.00 -0.310 N ATOM 6 C LIG 1 -2.100 0.113 2.606 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -1.204 -1.119 2.693 0.00 0.00 +0.030 C ATOM 8 C LIG 1 0.377 -2.238 0.928 0.00 0.00 +0.094 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -2.919 1.425 0.736 0.00 0.00 +0.187 A ATOM 10 C LIG 1 -3.722 1.486 -0.414 0.00 0.00 +0.280 A ATOM 11 N LIG 1 -4.170 2.672 -0.886 0.00 0.00 -0.106 NA ATOM 12 N LIG 1 -3.891 3.797 -0.191 0.00 0.00 -0.134 NA ATOM 13 C LIG 1 -3.165 3.685 0.937 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -2.642 2.551 1.429 0.00 0.00 -0.214 NA BRANCH 10 15 ATOM 15 O LIG 1 -4.066 0.411 -1.202 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.509 -0.740 -0.593 0.00 0.00 +0.143 A ATOM 17 C LIG 1 -5.549 -0.816 0.345 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.917 -2.051 0.895 0.00 0.00 +0.055 A ATOM 19 C LIG 1 -5.277 -3.204 0.464 0.00 0.00 +0.124 A ATOM 20 F LIG 1 -5.637 -4.388 0.978 0.00 0.00 -0.205 F ATOM 21 C LIG 1 -4.283 -3.155 -0.506 0.00 0.00 +0.042 A ATOM 22 C LIG 1 -3.905 -1.923 -1.041 0.00 0.00 +0.050 A BRANCH 17 23 ATOM 23 C LIG 1 -6.316 0.354 0.806 0.00 0.00 +0.251 C ATOM 24 N LIG 1 -7.341 0.865 -0.003 0.00 0.00 -0.292 N ATOM 25 O LIG 1 -6.037 0.767 1.928 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C LIG 1 -7.692 0.307 -1.333 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -7.570 1.349 -2.445 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -9.073 -0.353 -1.323 0.00 0.00 +0.028 C ENDBRANCH 24 26 BRANCH 24 29 ATOM 29 C LIG 1 -8.167 1.977 0.521 0.00 0.00 +0.070 C ATOM 30 C LIG 1 -8.942 1.590 1.784 0.00 0.00 +0.028 C ATOM 31 C LIG 1 -7.364 3.263 0.725 0.00 0.00 +0.028 C ENDBRANCH 24 29 ENDBRANCH 17 23 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 5 9 BRANCH 1 32 ATOM 32 C LIG 1 2.870 -2.115 1.011 0.00 0.00 +0.059 C BRANCH 32 34 ATOM 33 C LIG 1 4.559 -4.042 0.573 0.00 0.00 +0.009 C ATOM 34 C LIG 1 3.226 -3.632 1.207 0.00 0.00 -0.000 C ATOM 35 C LIG 1 3.268 -4.021 2.697 0.00 0.00 +0.009 C ENDBRANCH 32 34 BRANCH 32 36 ATOM 36 C LIG 1 2.931 -1.670 -0.481 0.00 0.00 +0.020 C BRANCH 36 37 ATOM 37 C LIG 1 4.280 -1.105 -0.960 0.00 0.00 +0.017 C BRANCH 37 38 ATOM 38 C LIG 1 4.686 0.196 -0.251 0.00 0.00 +0.084 C BRANCH 38 39 ATOM 39 N LIG 1 5.790 0.908 -0.930 0.00 0.00 -0.305 NA ATOM 40 C LIG 1 5.952 2.231 -0.305 0.00 0.00 +0.104 C BRANCH 39 41 ATOM 41 C LIG 1 7.061 0.147 -0.857 0.00 0.00 +0.093 C BRANCH 41 42 ATOM 42 C LIG 1 8.194 0.742 -1.708 0.00 0.00 +0.111 C BRANCH 42 43 ATOM 43 C LIG 1 9.198 1.565 -0.915 0.00 0.00 +0.216 C ATOM 44 N LIG 1 10.228 2.162 -1.643 0.00 0.00 -0.308 N ATOM 45 C LIG 1 11.134 3.059 -0.946 0.00 0.00 +0.131 C ATOM 46 C LIG 1 10.284 2.203 -3.097 0.00 0.00 +0.131 C ATOM 47 O LIG 1 9.112 1.687 0.307 0.00 0.00 -0.276 OA ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 1 32 TORSDOF 15