REMARK Name = BDB042188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.311 0.153 1.927 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.849 0.453 1.195 0.00 0.00 -0.283 N ATOM 3 C LIG 1 -2.086 0.665 2.010 0.00 0.00 +0.194 C ATOM 4 C LIG 1 -3.319 0.955 1.106 0.00 0.00 +0.116 C ATOM 5 N LIG 1 -3.507 -0.025 0.001 0.00 0.00 -0.288 NA ATOM 6 C LIG 1 -2.276 0.005 -0.822 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -1.050 -0.388 0.009 0.00 0.00 +0.124 C ATOM 8 O LIG 1 0.284 -0.246 3.086 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 15 ATOM 9 N LIG 1 6.089 -0.398 0.250 0.00 0.00 -0.282 N ATOM 10 C LIG 1 5.466 0.642 -0.424 0.00 0.00 +0.248 C ATOM 11 O LIG 1 5.939 1.409 -1.239 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 4.076 0.676 0.041 0.00 0.00 +0.042 A ATOM 13 C LIG 1 3.929 -0.287 1.037 0.00 0.00 -0.017 A ATOM 14 C LIG 1 2.704 -0.469 1.657 0.00 0.00 +0.019 A ATOM 15 C LIG 1 1.626 0.333 1.247 0.00 0.00 +0.037 A ATOM 16 C LIG 1 1.800 1.324 0.253 0.00 0.00 +0.014 A ATOM 17 C LIG 1 3.041 1.498 -0.366 0.00 0.00 +0.014 A ATOM 18 C LIG 1 5.233 -0.969 1.281 0.00 0.00 +0.144 C BRANCH 9 25 ATOM 19 O LIG 1 11.535 0.252 -0.277 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 10.332 0.030 -0.176 0.00 0.00 +0.219 C ATOM 21 N LIG 1 9.577 0.651 0.786 0.00 0.00 -0.255 N ATOM 22 H LIG 1 10.063 1.315 1.372 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 8.260 0.416 1.110 0.00 0.00 +0.240 C ATOM 24 O LIG 1 7.760 0.950 2.100 0.00 0.00 -0.273 OA ATOM 25 C LIG 1 7.531 -0.628 0.251 0.00 0.00 +0.163 C ATOM 26 C LIG 1 8.143 -0.695 -1.148 0.00 0.00 +0.041 C ATOM 27 C LIG 1 9.629 -0.997 -1.033 0.00 0.00 +0.098 C ENDBRANCH 9 25 ENDBRANCH 1 15 BRANCH 3 28 ATOM 28 C LIG 1 -2.013 1.847 3.011 0.00 0.00 +0.409 C ATOM 29 F LIG 1 -3.189 1.989 3.672 0.00 0.00 -0.169 F ATOM 30 F LIG 1 -1.056 1.729 3.950 0.00 0.00 -0.169 F ATOM 31 F LIG 1 -1.789 3.016 2.358 0.00 0.00 -0.169 F ENDBRANCH 3 28 BRANCH 5 32 ATOM 32 C LIG 1 -4.712 0.314 -0.823 0.00 0.00 +0.117 C BRANCH 32 33 ATOM 33 C LIG 1 -6.011 0.377 -0.008 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -6.365 -0.635 0.901 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -7.556 -0.562 1.624 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -8.416 0.519 1.445 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -8.086 1.527 0.541 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.894 1.456 -0.183 0.00 0.00 +0.005 A ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 C LIG 1 -4.910 -0.617 -2.027 0.00 0.00 -0.026 A ATOM 40 C LIG 1 -4.834 -2.015 -1.903 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -5.031 -2.843 -3.010 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.312 -2.287 -4.255 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -5.400 -0.903 -4.396 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -5.203 -0.073 -3.290 0.00 0.00 +0.005 A ENDBRANCH 32 39 ENDBRANCH 5 32 TORSDOF 6