REMARK Name = BDB062036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.648 -1.193 -2.822 0.00 0.00 +0.029 A ATOM 2 C LIG 1 -3.662 -1.044 -1.871 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -3.417 -0.679 -0.530 0.00 0.00 -0.037 A ATOM 4 C LIG 1 -2.072 -0.399 -0.196 0.00 0.00 +0.027 A ATOM 5 C LIG 1 -1.022 -0.484 -1.117 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -1.339 -0.885 -2.425 0.00 0.00 +0.046 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 0.319 -0.163 -0.762 0.00 0.00 -0.263 N ATOM 8 C LIG 1 0.777 0.268 0.488 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.193 0.440 1.544 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.219 0.518 0.352 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.115 0.964 1.308 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.454 1.131 0.926 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.845 0.823 -0.400 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.921 0.371 -1.361 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.598 0.231 -0.954 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.404 -0.215 -1.734 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 4.341 0.041 -2.768 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.108 -1.266 -3.081 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.656 0.769 -3.695 0.00 0.00 -0.166 F ATOM 20 F LIG 1 5.662 0.260 -3.016 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.490 1.606 1.922 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.284 0.476 2.386 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 5.668 -0.153 2.899 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.551 0.766 3.078 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.584 1.348 2.080 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.973 2.367 3.174 0.00 0.00 +0.004 C ATOM 27 C LIG 1 7.600 2.114 3.839 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.027 -0.448 3.866 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 5 7 BRANCH 3 29 ATOM 29 C LIG 1 -4.607 -0.558 0.569 0.00 0.00 +0.014 C ATOM 30 C LIG 1 -5.773 -1.608 0.500 0.00 0.00 +0.087 C ATOM 31 C LIG 1 -5.002 -2.482 1.505 0.00 0.00 +0.251 C ATOM 32 F LIG 1 -4.213 -3.435 0.966 0.00 0.00 -0.206 F ATOM 33 F LIG 1 -5.762 -3.091 2.442 0.00 0.00 -0.206 F ATOM 34 C LIG 1 -4.286 -1.200 1.974 0.00 0.00 +0.087 C BRANCH 29 35 ATOM 35 C LIG 1 -5.084 0.907 0.693 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 C LIG 1 -5.977 1.334 -0.425 0.00 0.00 +0.134 A ATOM 37 N LIG 1 -7.330 1.569 -0.332 0.00 0.00 -0.320 N ATOM 38 C LIG 1 -8.182 1.500 0.830 0.00 0.00 +0.151 C ATOM 39 C LIG 1 -7.748 1.887 -1.590 0.00 0.00 +0.224 A ATOM 40 N LIG 1 -6.721 1.879 -2.409 0.00 0.00 -0.138 NA ATOM 41 N LIG 1 -5.610 1.547 -1.674 0.00 0.00 -0.135 NA ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 3 29 BRANCH 1 42 ATOM 42 N LIG 1 -2.876 -1.488 -4.167 0.00 0.00 -0.344 N ATOM 43 H LIG 1 -2.073 -1.898 -4.634 0.00 0.00 +0.146 HD BRANCH 42 45 ATOM 44 C LIG 1 -4.324 -3.480 -4.316 0.00 0.00 +0.024 C ATOM 45 C LIG 1 -4.152 -2.002 -4.657 0.00 0.00 +0.098 C ENDBRANCH 42 45 ENDBRANCH 1 42 TORSDOF 10