REMARK Name = BDB056691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.823 -1.214 0.500 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -0.829 -2.183 0.734 0.00 0.00 -0.230 N ATOM 3 C LIG 1 0.560 -2.125 0.871 0.00 0.00 +0.308 C ATOM 4 N LIG 1 1.053 -0.868 1.116 0.00 0.00 -0.299 N ATOM 5 H LIG 1 0.462 -0.307 1.715 0.00 0.00 +0.150 HD ATOM 6 O LIG 1 1.289 -3.110 0.791 0.00 0.00 -0.252 OA ATOM 7 C LIG 1 -1.510 -3.459 0.691 0.00 0.00 +0.143 C ATOM 8 C LIG 1 -2.946 -3.026 1.086 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -3.060 -1.611 0.599 0.00 0.00 -0.258 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -1.346 -4.134 -0.674 0.00 0.00 -0.024 A ATOM 11 C LIG 1 -0.496 -5.250 -0.787 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.309 -5.890 -2.015 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -0.968 -5.419 -3.148 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 -0.739 -6.206 -4.660 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 -1.804 -4.310 -3.065 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -1.987 -3.668 -1.836 0.00 0.00 +0.007 A ENDBRANCH 7 10 BRANCH 8 17 ATOM 17 C LIG 1 -4.087 -3.939 0.693 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -4.088 -5.280 1.113 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -5.138 -6.135 0.766 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -6.200 -5.656 0.003 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -7.494 -6.710 -0.423 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -6.225 -4.329 -0.413 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -5.176 -3.473 -0.062 0.00 0.00 +0.007 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -1.629 1.210 0.996 0.00 0.00 +0.131 A ATOM 25 C LIG 1 -1.466 0.151 0.105 0.00 0.00 +0.057 A ATOM 26 C LIG 1 -0.945 0.375 -1.170 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -0.559 1.666 -1.546 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -0.683 2.754 -0.660 0.00 0.00 -0.038 A ATOM 29 C LIG 1 -1.225 2.496 0.620 0.00 0.00 +0.050 A BRANCH 28 30 ATOM 30 C LIG 1 -0.216 4.175 -1.028 0.00 0.00 -0.013 C ATOM 31 C LIG 1 0.275 4.314 -2.487 0.00 0.00 +0.015 C ATOM 32 C LIG 1 -1.376 5.178 -0.843 0.00 0.00 +0.015 C ATOM 33 C LIG 1 0.958 4.579 -0.109 0.00 0.00 +0.015 C ENDBRANCH 28 30 BRANCH 24 34 ATOM 34 O LIG 1 -2.058 0.941 2.269 0.00 0.00 -0.492 OA BRANCH 34 36 ATOM 35 C LIG 1 -4.006 0.914 3.643 0.00 0.00 +0.048 C ATOM 36 C LIG 1 -3.199 1.721 2.642 0.00 0.00 +0.226 C ENDBRANCH 34 36 ENDBRANCH 24 34 ENDBRANCH 1 25 BRANCH 4 37 ATOM 37 C LIG 1 2.476 -0.622 1.220 0.00 0.00 +0.106 C BRANCH 37 38 ATOM 38 C LIG 1 2.751 0.879 1.221 0.00 0.00 +0.019 C BRANCH 38 39 ATOM 39 C LIG 1 4.239 1.234 1.231 0.00 0.00 +0.002 C BRANCH 39 40 ATOM 40 C LIG 1 4.912 0.987 -0.123 0.00 0.00 +0.001 C BRANCH 40 41 ATOM 41 C LIG 1 6.402 1.352 -0.147 0.00 0.00 +0.009 C BRANCH 41 42 ATOM 42 C LIG 1 6.713 2.832 0.087 0.00 0.00 +0.098 C BRANCH 42 43 ATOM 43 C LIG 1 6.219 3.745 -1.019 0.00 0.00 +0.235 C ATOM 44 N LIG 1 6.349 5.084 -0.719 0.00 0.00 -0.197 N ATOM 45 H LIG 1 6.365 5.415 0.240 0.00 0.00 +0.182 HD ATOM 46 O LIG 1 5.768 3.367 -2.097 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 O LIG 1 5.775 5.966 -1.669 0.00 0.00 -0.295 OA ATOM 48 H LIG 1 5.454 5.349 -2.364 0.00 0.00 +0.241 HD ENDBRANCH 44 47 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 14