REMARK Name = BDB027393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.597 -0.515 -1.452 0.00 0.00 +0.071 A ATOM 2 N LIG 1 2.057 -1.720 -1.157 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.710 -1.791 -1.032 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.176 -0.721 -1.195 0.00 0.00 +0.053 A ATOM 5 C LIG 1 0.393 0.509 -1.553 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.792 0.603 -1.670 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.915 -0.451 -1.709 0.00 0.00 +0.155 A ATOM 8 C LIG 1 6.202 0.678 -1.302 0.00 0.00 +0.165 A ATOM 9 F LIG 1 6.854 1.806 -0.980 0.00 0.00 -0.202 F ATOM 10 C LIG 1 4.809 0.672 -1.212 0.00 0.00 +0.052 A ATOM 11 C LIG 1 4.072 -0.476 -1.536 0.00 0.00 +0.003 A ATOM 12 C LIG 1 4.801 -1.612 -1.937 0.00 0.00 +0.014 A ATOM 13 C LIG 1 6.202 -1.604 -2.026 0.00 0.00 +0.049 A BRANCH 7 15 ATOM 14 C LIG 1 9.029 -1.457 -2.139 0.00 0.00 +0.277 C ATOM 15 O LIG 1 8.275 -0.314 -1.757 0.00 0.00 -0.492 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 -1.573 -0.832 -1.017 0.00 0.00 -0.326 N ATOM 17 C LIG 1 -1.918 -1.184 0.399 0.00 0.00 +0.133 C ATOM 18 C LIG 1 -3.382 -1.732 0.555 0.00 0.00 +0.075 C ATOM 19 C LIG 1 -4.268 -1.197 -0.592 0.00 0.00 +0.031 C ATOM 20 C LIG 1 -3.709 -1.528 -1.985 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -2.191 -1.733 -2.005 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 C LIG 1 -3.932 -1.353 1.942 0.00 0.00 +0.064 A ATOM 23 N LIG 1 -4.087 -2.370 2.836 0.00 0.00 -0.238 NA ATOM 24 C LIG 1 -4.559 -2.056 4.061 0.00 0.00 +0.130 A ATOM 25 CL LIG 1 -4.729 -3.393 5.120 0.00 0.00 -0.062 Cl ATOM 26 C LIG 1 -4.888 -0.779 4.470 0.00 0.00 +0.040 A ATOM 27 C LIG 1 -4.721 0.253 3.556 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -4.238 -0.033 2.280 0.00 0.00 +0.025 A ENDBRANCH 18 22 BRANCH 18 29 ATOM 29 N LIG 1 -3.375 -3.225 0.410 0.00 0.00 -0.319 NA ATOM 30 H LIG 1 -4.338 -3.539 0.557 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 -2.907 -3.586 1.250 0.00 0.00 +0.119 HD ENDBRANCH 18 29 ENDBRANCH 4 16 BRANCH 5 32 ATOM 32 C LIG 1 -0.446 1.733 -1.824 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 -0.979 2.322 -0.613 0.00 0.00 -0.310 N ATOM 34 C LIG 1 -0.275 2.986 0.352 0.00 0.00 +0.166 A ATOM 35 C LIG 1 -1.228 3.367 1.285 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -0.760 4.064 2.412 0.00 0.00 +0.147 A ATOM 37 N LIG 1 0.566 4.299 2.523 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 1.378 3.878 1.528 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -2.492 2.961 0.895 0.00 0.00 -0.231 NA ATOM 40 N LIG 1 1.048 3.218 0.400 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 -2.304 2.372 -0.267 0.00 0.00 +0.202 A BRANCH 36 42 ATOM 42 N LIG 1 -1.592 4.510 3.431 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -1.087 4.656 4.295 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -2.479 4.024 3.473 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 8