REMARK Name = BDB041818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.202 1.730 -0.252 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.223 2.394 -1.008 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.201 1.748 -1.678 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -0.678 2.716 -2.549 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -1.286 3.896 -2.412 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.968 0.289 -1.503 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.486 -0.112 -0.102 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.086 3.746 -1.317 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.955 0.370 0.044 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.838 -0.396 0.444 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.502 0.024 -1.776 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.517 0.364 -0.867 0.00 0.00 +0.017 A ATOM 13 C LIG 1 2.852 0.057 -1.158 0.00 0.00 +0.037 A ATOM 14 C LIG 1 3.207 -0.546 -2.363 0.00 0.00 +0.013 A ATOM 15 C LIG 1 2.211 -0.875 -3.278 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.873 -0.596 -2.985 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 3.902 0.394 -0.180 0.00 0.00 +0.248 C ATOM 18 N LIG 1 4.313 -0.594 0.692 0.00 0.00 -0.282 N ATOM 19 C LIG 1 3.710 -1.922 0.879 0.00 0.00 +0.179 C ATOM 20 C LIG 1 4.146 -2.317 2.293 0.00 0.00 +0.039 C ATOM 21 C LIG 1 5.491 -1.614 2.457 0.00 0.00 +0.022 C ATOM 22 C LIG 1 5.266 -0.290 1.743 0.00 0.00 +0.109 C ATOM 23 O LIG 1 4.355 1.533 -0.184 0.00 0.00 -0.270 OA BRANCH 19 24 ATOM 24 C LIG 1 4.184 -2.905 -0.119 0.00 0.00 +0.085 C ATOM 25 N LIG 1 4.543 -3.684 -0.904 0.00 0.00 -0.195 NA ENDBRANCH 19 24 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 26 ATOM 26 C LIG 1 -2.510 4.900 -0.601 0.00 0.00 +0.067 A ATOM 27 C LIG 1 -2.810 4.835 0.766 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -3.194 5.988 1.454 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -3.264 7.211 0.788 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -2.937 7.288 -0.565 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -2.550 6.139 -1.258 0.00 0.00 +0.028 A ENDBRANCH 8 26 BRANCH 7 32 ATOM 32 N LIG 1 -1.406 -1.555 0.120 0.00 0.00 -0.297 N ATOM 33 H LIG 1 -2.154 -2.156 -0.220 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -0.443 -2.127 0.930 0.00 0.00 +0.282 C ATOM 35 O LIG 1 0.393 -1.465 1.538 0.00 0.00 -0.267 OA BRANCH 34 36 ATOM 36 C LIG 1 -0.469 -3.634 0.993 0.00 0.00 +0.216 A ATOM 37 N LIG 1 0.553 -4.242 1.627 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 0.545 -5.600 1.628 0.00 0.00 +0.147 A ATOM 39 C LIG 1 -0.470 -6.321 1.017 0.00 0.00 +0.052 A ATOM 40 C LIG 1 -1.461 -5.596 0.392 0.00 0.00 +0.115 A ATOM 41 N LIG 1 -1.486 -4.253 0.354 0.00 0.00 -0.232 NA BRANCH 38 42 ATOM 42 C LIG 1 1.656 -6.349 2.349 0.00 0.00 +0.434 C ATOM 43 F LIG 1 2.035 -7.483 1.691 0.00 0.00 -0.164 F ATOM 44 F LIG 1 1.280 -6.757 3.595 0.00 0.00 -0.164 F ATOM 45 F LIG 1 2.793 -5.619 2.517 0.00 0.00 -0.164 F ENDBRANCH 38 42 ENDBRANCH 34 36 ENDBRANCH 7 32 BRANCH 1 47 ATOM 46 C LIG 1 -5.413 1.793 -1.377 0.00 0.00 +0.025 C ATOM 47 C LIG 1 -4.593 2.187 -0.154 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 8