REMARK Name = BDB003279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.833 -0.668 0.767 0.00 0.00 +0.003 A ATOM 2 C LIG 1 1.962 0.316 1.243 0.00 0.00 +0.019 A ATOM 3 C LIG 1 0.568 0.124 1.226 0.00 0.00 +0.013 A ATOM 4 C LIG 1 0.077 -1.093 0.740 0.00 0.00 +0.126 A ATOM 5 N LIG 1 0.899 -2.064 0.287 0.00 0.00 -0.239 NA ATOM 6 C LIG 1 2.233 -1.834 0.304 0.00 0.00 +0.121 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 7.104 -0.098 0.661 0.00 0.00 +0.158 A ATOM 8 C LIG 1 6.539 -1.233 1.250 0.00 0.00 +0.166 A ATOM 9 F LIG 1 7.329 -2.169 1.797 0.00 0.00 -0.202 F ATOM 10 C LIG 1 5.157 -1.427 1.291 0.00 0.00 +0.053 A ATOM 11 C LIG 1 4.289 -0.476 0.741 0.00 0.00 +0.022 A ATOM 12 C LIG 1 4.870 0.663 0.161 0.00 0.00 +0.135 A ATOM 13 F LIG 1 4.088 1.608 -0.381 0.00 0.00 -0.205 F ATOM 14 C LIG 1 6.253 0.857 0.114 0.00 0.00 +0.087 A BRANCH 7 16 ATOM 15 C LIG 1 9.078 1.077 0.034 0.00 0.00 +0.277 C ATOM 16 O LIG 1 8.470 -0.031 0.684 0.00 0.00 -0.492 OA ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 4 17 ATOM 17 N LIG 1 -1.316 -1.320 0.711 0.00 0.00 -0.313 N ATOM 18 C LIG 1 -1.792 -1.133 -0.690 0.00 0.00 +0.131 C ATOM 19 C LIG 1 -3.285 -1.566 -0.804 0.00 0.00 +0.064 C ATOM 20 C LIG 1 -3.367 -3.086 -0.518 0.00 0.00 +0.028 C ATOM 21 C LIG 1 -2.195 -3.627 0.310 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -1.662 -2.623 1.324 0.00 0.00 +0.106 C BRANCH 19 23 ATOM 23 N LIG 1 -4.074 -0.830 0.231 0.00 0.00 -0.321 NA ATOM 24 H LIG 1 -3.526 -0.862 1.098 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 -4.015 0.168 -0.017 0.00 0.00 +0.119 HD ENDBRANCH 19 23 BRANCH 19 26 ATOM 26 C LIG 1 -3.846 -1.204 -2.208 0.00 0.00 +0.202 C BRANCH 26 27 ATOM 27 C LIG 1 -5.307 -1.622 -2.409 0.00 0.00 +0.371 C ATOM 28 F LIG 1 -5.708 -1.154 -3.629 0.00 0.00 -0.206 F ATOM 29 F LIG 1 -5.423 -2.972 -2.478 0.00 0.00 -0.206 F ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 O LIG 1 -3.703 0.219 -2.426 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 -4.209 0.428 -3.236 0.00 0.00 +0.210 HD ENDBRANCH 26 30 ENDBRANCH 19 26 ENDBRANCH 4 17 BRANCH 3 32 ATOM 32 C LIG 1 -0.346 1.216 1.721 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 N LIG 1 -0.783 2.116 0.667 0.00 0.00 -0.310 N ATOM 34 C LIG 1 -2.066 2.551 0.462 0.00 0.00 +0.166 A ATOM 35 C LIG 1 -1.976 3.445 -0.593 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -3.173 4.047 -1.018 0.00 0.00 +0.147 A ATOM 37 N LIG 1 -4.324 3.719 -0.386 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 -4.259 2.843 0.638 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -0.672 3.562 -1.027 0.00 0.00 -0.231 NA ATOM 40 N LIG 1 -3.178 2.203 1.132 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 0.020 2.763 -0.242 0.00 0.00 +0.202 A BRANCH 36 42 ATOM 42 N LIG 1 -3.235 4.956 -2.071 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -4.160 4.999 -2.477 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -2.446 4.887 -2.706 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 3 32 TORSDOF 10