REMARK Name = BDB035690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.338 0.817 0.360 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.582 1.306 0.771 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.879 2.156 1.591 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.602 0.585 -0.001 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.977 0.714 0.052 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.748 -0.089 -0.801 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.105 -1.007 -1.664 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.701 -1.131 -1.702 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.965 -0.310 -0.853 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.485 -0.207 -0.668 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.416 1.023 0.752 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -2.113 0.646 0.338 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -0.936 1.235 0.834 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.075 2.237 1.795 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.337 2.641 2.231 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.486 2.045 1.713 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 -4.713 0.308 0.121 0.00 0.00 +0.061 C ATOM 18 C LIG 1 -6.081 0.427 0.873 0.00 0.00 +0.054 C ATOM 19 C LIG 1 -6.345 -1.071 0.587 0.00 0.00 +0.072 C ATOM 20 O LIG 1 -7.203 -1.314 -0.558 0.00 0.00 -0.373 OA ATOM 21 C LIG 1 -8.354 -2.079 -0.178 0.00 0.00 +0.160 C ATOM 22 C LIG 1 -8.417 -1.940 1.331 0.00 0.00 +0.031 C ATOM 23 C LIG 1 -6.951 -1.883 1.724 0.00 0.00 +0.037 C ATOM 24 C LIG 1 -4.826 -1.239 0.372 0.00 0.00 +0.054 C BRANCH 17 27 ATOM 25 C LIG 1 -5.863 2.941 -1.405 0.00 0.00 +0.151 C ATOM 26 N LIG 1 -5.264 1.792 -2.023 0.00 0.00 -0.320 N ATOM 27 C LIG 1 -4.777 0.662 -1.428 0.00 0.00 +0.144 A ATOM 28 N LIG 1 -4.243 -0.107 -2.358 0.00 0.00 -0.134 NA ATOM 29 N LIG 1 -4.412 0.509 -3.573 0.00 0.00 -0.138 NA ATOM 30 C LIG 1 -5.030 1.646 -3.356 0.00 0.00 +0.224 A ENDBRANCH 17 27 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 2.019 -2.102 -2.628 0.00 0.00 +0.418 C ATOM 32 F LIG 1 1.151 -2.919 -1.972 0.00 0.00 -0.166 F ATOM 33 F LIG 1 2.882 -2.923 -3.288 0.00 0.00 -0.166 F ATOM 34 F LIG 1 1.291 -1.471 -3.588 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 6.258 0.005 -0.765 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 6.781 -0.748 0.373 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 6.510 -1.726 0.279 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 8.223 -0.543 0.571 0.00 0.00 +0.017 C ATOM 39 C LIG 1 8.475 0.864 1.182 0.00 0.00 +0.022 C ATOM 40 C LIG 1 9.362 0.177 2.241 0.00 0.00 +0.004 C ATOM 41 C LIG 1 8.566 -1.118 1.978 0.00 0.00 +0.022 C ATOM 42 C LIG 1 9.105 -1.027 -0.565 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 7