REMARK Name = BDB022697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.368 0.036 -1.667 0.00 0.00 +0.139 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 2.966 1.875 -1.987 0.00 0.00 +0.034 A ATOM 3 C LIG 1 1.907 1.129 -1.464 0.00 0.00 +0.028 A ATOM 4 C LIG 1 0.775 0.836 -2.244 0.00 0.00 -0.029 A ATOM 5 C LIG 1 0.707 1.315 -3.559 0.00 0.00 +0.005 A ATOM 6 C LIG 1 1.757 2.061 -4.088 0.00 0.00 +0.002 A ATOM 7 C LIG 1 2.880 2.337 -3.307 0.00 0.00 +0.023 A BRANCH 2 9 ATOM 8 C LIG 1 4.444 1.877 0.042 0.00 0.00 +0.220 C ATOM 9 N LIG 1 4.138 2.195 -1.272 0.00 0.00 -0.285 N ATOM 10 H LIG 1 4.825 2.737 -1.780 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 3.714 1.284 0.828 0.00 0.00 -0.275 OA BRANCH 8 15 ATOM 12 C LIG 1 7.431 0.145 1.691 0.00 0.00 +0.073 C ATOM 13 C LIG 1 6.334 0.865 2.478 0.00 0.00 +0.023 C ATOM 14 C LIG 1 6.084 2.282 1.961 0.00 0.00 +0.014 C ATOM 15 C LIG 1 5.848 2.356 0.444 0.00 0.00 +0.075 C ATOM 16 C LIG 1 6.942 1.599 -0.321 0.00 0.00 +0.014 C ATOM 17 C LIG 1 7.132 0.171 0.188 0.00 0.00 +0.023 C BRANCH 12 19 ATOM 18 C LIG 1 8.737 -1.929 1.990 0.00 0.00 +0.237 C ATOM 19 N LIG 1 7.576 -1.223 2.162 0.00 0.00 -0.309 N ATOM 20 H LIG 1 6.761 -1.686 2.534 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 9.768 -1.460 1.520 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 7.634 -4.112 2.610 0.00 0.00 +0.013 C ATOM 23 C LIG 1 8.716 -3.340 2.454 0.00 0.00 +0.059 C ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 8 15 ENDBRANCH 2 9 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.482 0.914 -1.403 0.00 0.00 -0.309 N ATOM 25 H LIG 1 -1.242 1.839 -1.046 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 -2.703 0.438 -0.975 0.00 0.00 +0.223 A ATOM 27 N LIG 1 -3.576 1.344 -0.354 0.00 0.00 -0.183 N ATOM 28 C LIG 1 -4.804 0.949 0.098 0.00 0.00 +0.168 A ATOM 29 C LIG 1 -5.381 2.077 0.647 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -4.391 3.085 0.480 0.00 0.00 +0.141 A ATOM 31 N LIG 1 -5.198 -0.341 -0.060 0.00 0.00 -0.175 NA ATOM 32 C LIG 1 -4.348 -1.129 -0.649 0.00 0.00 +0.323 A ATOM 33 N LIG 1 -3.280 2.642 -0.118 0.00 0.00 -0.170 NA ATOM 34 N LIG 1 -3.094 -0.796 -1.108 0.00 0.00 -0.161 NA BRANCH 29 35 ATOM 35 C LIG 1 -6.739 2.197 1.268 0.00 0.00 +0.018 C ATOM 36 C LIG 1 -7.649 3.117 0.451 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -6.660 2.670 2.720 0.00 0.00 +0.012 C ENDBRANCH 29 35 BRANCH 32 38 ATOM 38 O LIG 1 -4.601 -2.441 -0.876 0.00 0.00 -0.456 OA BRANCH 38 39 ATOM 39 C LIG 1 -5.933 -2.941 -0.612 0.00 0.00 +0.215 C ATOM 40 C LIG 1 -6.807 -2.778 -1.855 0.00 0.00 +0.232 C ATOM 41 F LIG 1 -6.901 -1.471 -2.214 0.00 0.00 -0.239 F ATOM 42 C LIG 1 -6.252 -3.587 -3.026 0.00 0.00 +0.200 C ATOM 43 O LIG 1 -5.570 -4.785 -2.641 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 -6.070 -5.349 -1.435 0.00 0.00 +0.163 C ATOM 45 C LIG 1 -5.803 -4.426 -0.247 0.00 0.00 +0.075 C ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 10