REMARK Name = BDB042118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.192 -2.582 0.505 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.947 -1.923 0.965 0.00 0.00 -0.297 N ATOM 3 C LIG 1 -2.239 -2.592 0.845 0.00 0.00 +0.110 C ATOM 4 C LIG 1 -3.175 -1.820 -0.081 0.00 0.00 +0.042 C ATOM 5 C LIG 1 -3.125 -0.305 0.188 0.00 0.00 +0.082 C ATOM 6 C LIG 1 -2.366 0.070 1.469 0.00 0.00 +0.042 C ATOM 7 C LIG 1 -0.962 -0.532 1.431 0.00 0.00 +0.110 C ATOM 8 O LIG 1 0.176 -3.670 -0.062 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 15 ATOM 9 N LIG 1 5.644 -0.227 -0.498 0.00 0.00 -0.282 N ATOM 10 C LIG 1 5.316 -0.185 0.851 0.00 0.00 +0.251 C ATOM 11 O LIG 1 5.968 0.286 1.762 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 3.992 -0.796 0.984 0.00 0.00 +0.077 A ATOM 13 C LIG 1 3.524 -1.096 -0.296 0.00 0.00 -0.014 A ATOM 14 C LIG 1 2.278 -1.675 -0.468 0.00 0.00 +0.019 A ATOM 15 C LIG 1 1.510 -1.936 0.679 0.00 0.00 +0.040 A ATOM 16 C LIG 1 2.000 -1.655 1.968 0.00 0.00 +0.052 A ATOM 17 C LIG 1 3.254 -1.068 2.115 0.00 0.00 +0.137 A ATOM 18 F LIG 1 3.713 -0.792 3.341 0.00 0.00 -0.205 F ATOM 19 C LIG 1 4.532 -0.690 -1.317 0.00 0.00 +0.144 C BRANCH 9 26 ATOM 20 O LIG 1 9.786 3.303 -1.364 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 8.904 2.463 -1.208 0.00 0.00 +0.219 C ATOM 22 N LIG 1 7.580 2.825 -1.185 0.00 0.00 -0.255 N ATOM 23 H LIG 1 7.391 3.814 -1.267 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 6.479 2.001 -1.163 0.00 0.00 +0.240 C ATOM 25 O LIG 1 5.348 2.467 -1.300 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 6.768 0.493 -1.090 0.00 0.00 +0.163 C ATOM 27 C LIG 1 8.104 0.235 -0.394 0.00 0.00 +0.041 C ATOM 28 C LIG 1 9.206 0.985 -1.127 0.00 0.00 +0.098 C ENDBRANCH 9 26 ENDBRANCH 1 15 BRANCH 5 29 ATOM 29 N LIG 1 -4.461 0.347 0.091 0.00 0.00 -0.297 N BRANCH 29 30 ATOM 30 C LIG 1 -5.430 0.269 1.115 0.00 0.00 +0.034 A ATOM 31 C LIG 1 -6.433 1.258 1.190 0.00 0.00 +0.023 A ATOM 32 C LIG 1 -7.423 1.244 2.178 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -7.438 0.232 3.128 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.465 -0.760 3.083 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -5.476 -0.737 2.089 0.00 0.00 +0.023 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 C LIG 1 -4.763 0.782 -1.233 0.00 0.00 +0.034 A ATOM 37 C LIG 1 -3.963 1.733 -1.886 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -4.267 2.160 -3.182 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -5.380 1.645 -3.843 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.191 0.708 -3.207 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -5.887 0.284 -1.911 0.00 0.00 +0.023 A ENDBRANCH 29 36 ENDBRANCH 5 29 TORSDOF 5