REMARK Name = BDB020879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.045 1.200 1.290 0.00 0.00 +0.233 C ATOM 2 N LIG 1 0.107 0.415 1.113 0.00 0.00 -0.299 N ATOM 3 C LIG 1 1.296 0.831 1.867 0.00 0.00 +0.122 C ATOM 4 C LIG 1 2.276 -0.317 2.106 0.00 0.00 +0.112 C ATOM 5 C LIG 1 2.622 -1.043 0.797 0.00 0.00 +0.088 C ATOM 6 C LIG 1 1.334 -1.496 0.105 0.00 0.00 +0.042 C ATOM 7 C LIG 1 0.362 -0.341 -0.114 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -1.099 2.044 2.192 0.00 0.00 -0.274 OA ENDROOT BRANCH 4 9 ATOM 9 C LIG 1 3.530 0.174 2.809 0.00 0.00 +0.220 C ATOM 10 N LIG 1 4.341 -0.831 3.283 0.00 0.00 -0.310 N ATOM 11 H LIG 1 3.996 -1.780 3.330 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 3.812 1.363 2.924 0.00 0.00 -0.275 OA BRANCH 10 13 ATOM 13 C LIG 1 5.563 -0.524 3.991 0.00 0.00 +0.146 C BRANCH 13 14 ATOM 14 C LIG 1 6.380 -1.772 4.071 0.00 0.00 +0.007 A ATOM 15 S LIG 1 6.609 -2.566 5.572 0.00 0.00 -0.100 S ATOM 16 C LIG 1 7.570 -3.784 4.855 0.00 0.00 +0.045 A ATOM 17 C LIG 1 7.713 -3.599 3.498 0.00 0.00 +0.008 A ATOM 18 C LIG 1 7.026 -2.437 3.045 0.00 0.00 +0.013 A ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 4 9 BRANCH 5 19 ATOM 19 N LIG 1 3.444 -0.239 -0.105 0.00 0.00 -0.308 N ATOM 20 H LIG 1 3.308 0.768 -0.126 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 4.296 -0.807 -1.027 0.00 0.00 +0.247 C ATOM 22 O LIG 1 4.463 -2.020 -1.115 0.00 0.00 -0.270 OA BRANCH 21 23 ATOM 23 C LIG 1 5.040 0.111 -1.934 0.00 0.00 +0.072 A ATOM 24 C LIG 1 4.800 1.488 -1.988 0.00 0.00 +0.138 A ATOM 25 F LIG 1 3.858 2.055 -1.219 0.00 0.00 -0.205 F ATOM 26 C LIG 1 5.521 2.314 -2.847 0.00 0.00 +0.077 A ATOM 27 C LIG 1 6.493 1.754 -3.664 0.00 0.00 +0.126 A ATOM 28 F LIG 1 7.191 2.542 -4.492 0.00 0.00 -0.205 F ATOM 29 C LIG 1 6.752 0.389 -3.638 0.00 0.00 +0.039 A ATOM 30 C LIG 1 6.025 -0.435 -2.774 0.00 0.00 +0.019 A ENDBRANCH 21 23 ENDBRANCH 5 19 BRANCH 1 31 ATOM 31 C LIG 1 -2.262 0.983 0.326 0.00 0.00 +0.143 C BRANCH 31 32 ATOM 32 N LIG 1 -1.913 1.525 -1.036 0.00 0.00 -0.292 NA ATOM 33 C LIG 1 -1.737 2.984 -0.989 0.00 0.00 +0.106 C BRANCH 32 34 ATOM 34 C LIG 1 -2.847 1.096 -2.117 0.00 0.00 +0.057 C ATOM 35 C LIG 1 -2.557 1.790 -3.475 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -3.483 1.313 -4.593 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -3.432 -0.197 -4.766 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -3.726 -0.904 -3.452 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -2.790 -0.435 -2.339 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 -3.559 1.582 0.930 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 -4.059 0.891 2.211 0.00 0.00 +0.003 C BRANCH 41 42 ATOM 42 C LIG 1 -4.402 -0.599 2.087 0.00 0.00 +0.015 C BRANCH 42 43 ATOM 43 C LIG 1 -5.411 -0.957 0.985 0.00 0.00 +0.084 C BRANCH 43 45 ATOM 44 C LIG 1 -7.453 -0.435 -0.178 0.00 0.00 +0.104 C ATOM 45 N LIG 1 -6.668 -0.198 1.037 0.00 0.00 -0.308 NA ATOM 46 C LIG 1 -7.466 -0.539 2.216 0.00 0.00 +0.104 C ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 1 31 TORSDOF 13