REMARK Name = BDB041252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.866 1.055 0.492 0.00 0.00 -0.326 N ATOM 2 H LIG 1 -0.480 1.932 0.840 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.967 2.154 0.965 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -2.219 1.298 0.152 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.768 0.633 -0.883 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -4.070 0.857 -1.137 0.00 0.00 +0.169 A ATOM 7 N LIG 1 -4.870 1.674 -0.430 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -4.290 2.309 0.608 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.672 0.096 -2.213 0.00 0.00 +0.102 A ATOM 10 C LIG 1 -5.229 -1.165 -2.004 0.00 0.00 +0.062 A ATOM 11 N LIG 1 -5.782 -1.872 -3.026 0.00 0.00 -0.239 NA ATOM 12 C LIG 1 -5.777 -1.309 -4.239 0.00 0.00 +0.225 A ATOM 13 N LIG 1 -5.271 -0.113 -4.546 0.00 0.00 -0.201 NA ATOM 14 C LIG 1 -4.726 0.566 -3.516 0.00 0.00 +0.229 A BRANCH 10 15 ATOM 15 C LIG 1 -5.224 -1.823 -0.633 0.00 0.00 +0.039 C ATOM 16 C LIG 1 -6.351 -2.739 -0.212 0.00 0.00 +0.010 C ATOM 17 C LIG 1 -6.227 -1.381 0.410 0.00 0.00 +0.010 C ENDBRANCH 10 15 BRANCH 14 18 ATOM 18 O LIG 1 -4.164 1.807 -3.770 0.00 0.00 -0.479 OA ATOM 19 C LIG 1 -4.320 2.243 -5.116 0.00 0.00 +0.279 C ENDBRANCH 14 18 ENDBRANCH 6 9 BRANCH 3 21 ATOM 20 C LIG 1 -3.157 3.338 3.004 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -2.325 2.789 1.990 0.00 0.00 -0.490 OA ENDBRANCH 3 21 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 C LIG 1 -0.072 0.477 -0.588 0.00 0.00 +0.110 C BRANCH 22 23 ATOM 23 C LIG 1 1.341 0.283 -0.142 0.00 0.00 -0.004 C ATOM 24 C LIG 1 2.304 1.368 0.392 0.00 0.00 +0.006 C ATOM 25 C LIG 1 3.415 0.843 -0.528 0.00 0.00 +0.011 C ATOM 26 C LIG 1 3.868 -0.111 0.575 0.00 0.00 +0.039 C ATOM 27 C LIG 1 2.940 -1.193 0.044 0.00 0.00 +0.011 C ATOM 28 C LIG 1 2.777 0.411 1.498 0.00 0.00 +0.011 C ATOM 29 C LIG 1 1.825 -0.676 0.968 0.00 0.00 +0.006 C ATOM 30 C LIG 1 2.466 -0.240 -1.062 0.00 0.00 +0.006 C BRANCH 26 31 ATOM 31 C LIG 1 5.311 -0.294 0.973 0.00 0.00 +0.118 A ATOM 32 N LIG 1 5.843 -1.334 1.683 0.00 0.00 -0.330 N ATOM 33 C LIG 1 7.188 -1.157 1.791 0.00 0.00 +0.120 A ATOM 34 C LIG 1 7.447 0.049 1.158 0.00 0.00 +0.162 A ATOM 35 N LIG 1 6.256 0.572 0.658 0.00 0.00 -0.228 NA BRANCH 34 36 ATOM 36 C LIG 1 8.767 0.745 0.995 0.00 0.00 +0.436 C ATOM 37 F LIG 1 9.771 -0.140 0.735 0.00 0.00 -0.164 F ATOM 38 F LIG 1 9.128 1.411 2.124 0.00 0.00 -0.164 F ATOM 39 F LIG 1 8.777 1.648 -0.019 0.00 0.00 -0.164 F ENDBRANCH 34 36 BRANCH 32 40 ATOM 40 C LIG 1 5.114 -2.509 2.195 0.00 0.00 +0.089 C ATOM 41 C LIG 1 4.080 -2.399 3.291 0.00 0.00 +0.027 C ATOM 42 C LIG 1 5.377 -3.099 3.562 0.00 0.00 +0.027 C ENDBRANCH 32 40 ENDBRANCH 26 31 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 10