REMARK Name = BDB035637 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.057 -1.954 0.792 0.00 0.00 -0.035 A ATOM 2 C LIG 1 -1.798 -1.454 0.400 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -0.622 -1.767 1.107 0.00 0.00 +0.037 A ATOM 4 C LIG 1 -0.741 -2.599 2.226 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -1.983 -3.096 2.632 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -3.135 -2.772 1.925 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.635 -1.246 0.692 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.874 -1.475 1.300 0.00 0.00 +0.251 C ATOM 9 O LIG 1 2.184 -2.147 2.266 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.875 -0.722 0.534 0.00 0.00 +0.043 A ATOM 11 C LIG 1 4.236 -0.620 0.759 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.989 0.175 -0.115 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.342 0.822 -1.199 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.955 0.704 -1.416 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.236 -0.078 -0.518 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.773 -0.378 -0.471 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 2.273 1.417 -2.551 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.401 0.609 -3.218 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.533 2.474 -2.120 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.125 1.904 -3.492 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.485 0.318 0.082 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.875 1.731 0.134 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.270 2.202 0.808 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.313 1.899 0.410 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.549 3.410 0.711 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.382 2.971 1.935 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.600 1.641 1.918 0.00 0.00 +0.022 C ATOM 28 C LIG 1 9.241 1.306 -0.634 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.309 -1.571 0.006 0.00 0.00 +0.087 C BRANCH 29 32 ATOM 30 C LIG 1 -3.600 -3.848 -2.014 0.00 0.00 +0.151 C ATOM 31 N LIG 1 -4.806 -3.749 -1.238 0.00 0.00 -0.320 N ATOM 32 C LIG 1 -5.154 -2.770 -0.339 0.00 0.00 +0.140 A ATOM 33 N LIG 1 -6.339 -3.071 0.160 0.00 0.00 -0.134 NA ATOM 34 N LIG 1 -6.768 -4.241 -0.417 0.00 0.00 -0.138 NA ATOM 35 C LIG 1 -5.835 -4.639 -1.249 0.00 0.00 +0.224 A ENDBRANCH 29 32 BRANCH 29 36 ATOM 36 C LIG 1 -5.104 -0.501 0.796 0.00 0.00 +0.019 C BRANCH 36 37 ATOM 37 C LIG 1 -6.201 0.223 -0.025 0.00 0.00 -0.007 C ATOM 38 C LIG 1 -5.604 1.242 -1.024 0.00 0.00 +0.026 C ATOM 39 C LIG 1 -5.538 2.659 -0.476 0.00 0.00 +0.166 C ATOM 40 S LIG 1 -7.175 3.320 -0.210 0.00 0.00 -0.031 S ATOM 41 O LIG 1 -7.101 4.214 0.929 0.00 0.00 -0.174 OA ATOM 42 O LIG 1 -7.681 3.779 -1.490 0.00 0.00 -0.174 OA ATOM 43 C LIG 1 -8.118 1.880 0.268 0.00 0.00 +0.166 C ATOM 44 C LIG 1 -7.227 0.853 0.944 0.00 0.00 +0.026 C ENDBRANCH 36 37 ENDBRANCH 29 36 ENDBRANCH 1 29 TORSDOF 9