REMARK Name = BDB014150 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.892 -0.693 -3.253 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -1.077 0.444 -4.041 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -0.614 0.456 -5.300 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.737 1.571 -3.549 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -1.909 2.609 -4.385 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.247 1.615 -2.242 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -2.059 0.464 -1.442 0.00 0.00 +0.063 A ATOM 8 C LIG 1 -1.424 -0.684 -1.954 0.00 0.00 +0.022 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.553 0.442 -0.038 0.00 0.00 +0.269 C ATOM 10 N LIG 1 -1.742 -0.221 0.869 0.00 0.00 -0.190 N ATOM 11 H LIG 1 -0.732 -0.227 0.703 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -3.608 1.009 0.231 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 -2.098 0.041 2.219 0.00 0.00 -0.274 OA BRANCH 13 14 ATOM 14 C LIG 1 -2.518 -1.165 2.888 0.00 0.00 +0.087 C ATOM 15 C LIG 1 -1.333 -2.124 3.043 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -2.985 -0.714 4.279 0.00 0.00 +0.043 C ATOM 17 C LIG 1 -3.692 -1.847 2.170 0.00 0.00 +0.043 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 18 ATOM 18 N LIG 1 -2.876 2.758 -1.704 0.00 0.00 -0.309 N ATOM 19 H LIG 1 -3.533 2.542 -0.942 0.00 0.00 +0.152 HD BRANCH 18 20 ATOM 20 C LIG 1 -2.692 4.140 -1.893 0.00 0.00 +0.067 A ATOM 21 C LIG 1 -3.721 5.022 -1.520 0.00 0.00 +0.145 A ATOM 22 F LIG 1 -4.844 4.529 -0.974 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -3.622 6.400 -1.698 0.00 0.00 +0.054 A ATOM 24 C LIG 1 -2.467 6.926 -2.267 0.00 0.00 +0.016 A ATOM 25 I LIG 1 -2.287 8.978 -2.543 0.00 0.00 -0.044 I ATOM 26 C LIG 1 -1.429 6.079 -2.656 0.00 0.00 +0.016 A ATOM 27 C LIG 1 -1.547 4.694 -2.474 0.00 0.00 +0.027 A ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 1 28 ATOM 28 C LIG 1 -0.155 -1.890 -3.821 0.00 0.00 +0.076 C BRANCH 28 32 ATOM 29 C LIG 1 2.369 -2.610 -1.086 0.00 0.00 +0.175 A ATOM 30 C LIG 1 1.676 -1.938 -2.087 0.00 0.00 +0.168 A ATOM 31 F LIG 1 1.885 -0.625 -2.277 0.00 0.00 -0.202 F ATOM 32 C LIG 1 0.713 -2.622 -2.827 0.00 0.00 -0.003 A ATOM 33 C LIG 1 0.551 -3.989 -2.578 0.00 0.00 +0.026 A ATOM 34 C LIG 1 1.320 -4.584 -1.584 0.00 0.00 +0.113 A ATOM 35 N LIG 1 2.212 -3.917 -0.819 0.00 0.00 -0.236 NA BRANCH 29 36 ATOM 36 N LIG 1 3.137 -1.872 -0.141 0.00 0.00 -0.187 N ATOM 37 H LIG 1 3.445 -0.997 -0.565 0.00 0.00 +0.176 HD BRANCH 36 38 ATOM 38 S LIG 1 2.200 -1.458 1.188 0.00 0.00 +0.111 S ATOM 39 O LIG 1 1.120 -0.601 0.749 0.00 0.00 -0.138 OA ATOM 40 O LIG 1 1.966 -2.591 2.044 0.00 0.00 -0.138 OA BRANCH 38 41 ATOM 41 N LIG 1 3.308 -0.466 1.968 0.00 0.00 -0.175 NA ATOM 42 H LIG 1 2.805 0.088 2.664 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 C LIG 1 4.479 -1.162 2.565 0.00 0.00 +0.135 C BRANCH 43 44 ATOM 44 C LIG 1 5.596 -0.152 2.837 0.00 0.00 +0.176 C BRANCH 44 46 ATOM 45 C LIG 1 6.834 -1.166 4.598 0.00 0.00 +0.194 C ATOM 46 O LIG 1 6.812 -0.789 3.227 0.00 0.00 -0.382 OA ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 29 36 ENDBRANCH 28 32 ENDBRANCH 1 28 TORSDOF 13