REMARK Name = BDB062083 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.385 -0.144 1.233 0.00 0.00 -0.269 N ATOM 2 H LIG 1 1.851 -0.977 1.045 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 1.697 0.863 1.876 0.00 0.00 +0.307 C ATOM 4 N LIG 1 0.313 0.757 1.770 0.00 0.00 -0.282 N ATOM 5 C LIG 1 -0.514 1.700 2.532 0.00 0.00 +0.128 C ATOM 6 C LIG 1 -1.895 1.128 2.875 0.00 0.00 +0.127 C ATOM 7 N LIG 1 -2.594 0.536 1.728 0.00 0.00 -0.294 N ATOM 8 C LIG 1 -3.934 0.206 1.897 0.00 0.00 +0.249 C ATOM 9 O LIG 1 -4.566 0.483 2.915 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -1.816 0.415 0.491 0.00 0.00 +0.127 C ATOM 11 C LIG 1 -0.387 -0.068 0.774 0.00 0.00 +0.128 C ATOM 12 O LIG 1 2.219 1.781 2.502 0.00 0.00 -0.252 OA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -4.668 -0.474 0.817 0.00 0.00 +0.072 A ATOM 14 C LIG 1 -4.291 -1.742 0.382 0.00 0.00 +0.135 A ATOM 15 F LIG 1 -3.215 -2.355 0.896 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -5.017 -2.389 -0.613 0.00 0.00 +0.039 A ATOM 17 C LIG 1 -6.142 -1.772 -1.164 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -6.552 -0.505 -0.717 0.00 0.00 -0.041 A ATOM 19 C LIG 1 -5.813 0.136 0.289 0.00 0.00 +0.020 A BRANCH 18 20 ATOM 20 C LIG 1 -7.798 0.140 -1.283 0.00 0.00 +0.093 C BRANCH 20 21 ATOM 21 C LIG 1 -9.118 -0.370 -0.709 0.00 0.00 +0.074 A ATOM 22 C LIG 1 -10.383 0.218 -1.225 0.00 0.00 +0.011 A ATOM 23 C LIG 1 -11.577 -0.269 -0.699 0.00 0.00 +0.050 A ATOM 24 C LIG 1 -12.808 0.234 -1.139 0.00 0.00 +0.014 A ATOM 25 C LIG 1 -12.841 1.230 -2.112 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -11.649 1.722 -2.643 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -11.534 -1.321 0.329 0.00 0.00 +0.272 A ATOM 28 O LIG 1 -12.560 -1.783 0.813 0.00 0.00 -0.266 OA ATOM 29 N LIG 1 -10.283 -1.747 0.700 0.00 0.00 -0.242 N ATOM 30 H LIG 1 -10.228 -2.466 1.416 0.00 0.00 +0.192 HD ATOM 31 C LIG 1 -10.421 1.220 -2.204 0.00 0.00 +0.010 A ATOM 32 N LIG 1 -9.101 -1.298 0.201 0.00 0.00 -0.175 NA ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 8 13 BRANCH 1 36 ATOM 33 C LIG 1 6.532 -0.612 0.578 0.00 0.00 +0.037 A ATOM 34 C LIG 1 5.630 -1.648 0.314 0.00 0.00 +0.015 A ATOM 35 C LIG 1 4.262 -1.466 0.541 0.00 0.00 +0.024 A ATOM 36 C LIG 1 3.777 -0.253 1.047 0.00 0.00 +0.035 A ATOM 37 C LIG 1 4.684 0.775 1.319 0.00 0.00 +0.024 A ATOM 38 C LIG 1 6.055 0.597 1.095 0.00 0.00 +0.015 A BRANCH 33 41 ATOM 39 N LIG 1 8.689 0.261 -0.106 0.00 0.00 -0.281 N ATOM 40 H LIG 1 8.159 1.101 -0.296 0.00 0.00 +0.155 HD ATOM 41 C LIG 1 7.982 -0.849 0.319 0.00 0.00 +0.248 C ATOM 42 O LIG 1 8.415 -1.986 0.461 0.00 0.00 -0.270 OA BRANCH 39 46 ATOM 43 C LIG 1 12.803 0.651 -1.014 0.00 0.00 +0.120 A ATOM 44 C LIG 1 12.325 -0.560 -0.519 0.00 0.00 +0.047 A ATOM 45 C LIG 1 10.966 -0.715 -0.210 0.00 0.00 +0.027 A ATOM 46 C LIG 1 10.068 0.337 -0.395 0.00 0.00 +0.034 A ATOM 47 C LIG 1 10.553 1.554 -0.888 0.00 0.00 +0.027 A ATOM 48 C LIG 1 11.909 1.706 -1.195 0.00 0.00 +0.047 A BRANCH 43 50 ATOM 49 C LIG 1 15.041 -0.121 -1.197 0.00 0.00 +0.277 C ATOM 50 O LIG 1 14.097 0.931 -1.354 0.00 0.00 -0.495 OA ENDBRANCH 43 50 ENDBRANCH 39 46 ENDBRANCH 33 41 ENDBRANCH 1 36 TORSDOF 7