REMARK Name = BDB027356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.482 0.025 0.838 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.295 0.999 0.194 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.158 2.318 0.298 0.00 0.00 +0.135 A ATOM 4 N LIG 1 -1.271 2.721 0.958 0.00 0.00 -0.252 NA ATOM 5 C LIG 1 -2.019 1.768 1.569 0.00 0.00 +0.090 A ATOM 6 C LIG 1 -1.646 0.424 1.524 0.00 0.00 +0.037 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.237 2.230 2.278 0.00 0.00 +0.091 A ATOM 8 N LIG 1 -3.938 1.287 2.966 0.00 0.00 -0.231 NA ATOM 9 C LIG 1 -5.054 1.691 3.617 0.00 0.00 +0.165 A ATOM 10 CL LIG 1 -5.870 0.434 4.454 0.00 0.00 -0.059 Cl ATOM 11 C LIG 1 -5.522 2.993 3.629 0.00 0.00 +0.160 A ATOM 12 F LIG 1 -6.633 3.342 4.292 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -4.808 3.952 2.931 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.654 3.568 2.248 0.00 0.00 +0.033 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.478 0.641 -0.478 0.00 0.00 -0.327 N ATOM 16 C LIG 1 2.659 0.750 0.413 0.00 0.00 +0.129 C ATOM 17 C LIG 1 3.991 0.506 -0.368 0.00 0.00 +0.064 C ATOM 18 C LIG 1 4.114 1.613 -1.449 0.00 0.00 +0.028 C ATOM 19 C LIG 1 2.775 2.174 -1.942 0.00 0.00 +0.021 C ATOM 20 C LIG 1 1.629 1.180 -1.845 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 5.149 0.646 0.570 0.00 0.00 -0.321 NA ATOM 22 H LIG 1 4.920 0.181 1.452 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 5.277 1.629 0.819 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 3.987 -0.975 -0.902 0.00 0.00 +0.202 C BRANCH 24 25 ATOM 25 C LIG 1 4.840 -1.268 -2.140 0.00 0.00 +0.371 C ATOM 26 F LIG 1 4.264 -0.731 -3.246 0.00 0.00 -0.206 F ATOM 27 F LIG 1 6.077 -0.726 -2.029 0.00 0.00 -0.206 F ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 O LIG 1 4.391 -1.852 0.182 0.00 0.00 -0.384 OA ATOM 29 H LIG 1 5.290 -1.535 0.415 0.00 0.00 +0.210 HD ENDBRANCH 24 28 ENDBRANCH 17 24 ENDBRANCH 2 15 BRANCH 1 30 ATOM 30 C LIG 1 -0.150 -1.447 0.773 0.00 0.00 +0.161 C BRANCH 30 35 ATOM 31 C LIG 1 -3.473 -3.962 -1.690 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -2.284 -3.238 -1.501 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -1.259 -2.884 -2.358 0.00 0.00 -0.231 NA ATOM 34 C LIG 1 -0.415 -2.208 -1.607 0.00 0.00 +0.202 A ATOM 35 N LIG 1 -0.853 -2.098 -0.314 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -2.049 -2.755 -0.224 0.00 0.00 +0.166 A ATOM 37 N LIG 1 -2.831 -2.900 0.858 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -3.946 -3.595 0.553 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -4.309 -4.119 -0.639 0.00 0.00 -0.219 NA BRANCH 31 40 ATOM 40 N LIG 1 -3.845 -4.508 -2.913 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -4.844 -4.651 -2.974 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -3.378 -4.075 -3.701 0.00 0.00 +0.144 HD ENDBRANCH 31 40 ENDBRANCH 30 35 ENDBRANCH 1 30 TORSDOF 9