REMARK Name = BDB032697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.273 2.257 1.963 0.00 0.00 +0.269 C ENDROOT BRANCH 1 9 ATOM 2 N LIG 1 -6.212 -0.550 -0.149 0.00 0.00 -0.282 N ATOM 3 C LIG 1 -5.249 0.351 -0.580 0.00 0.00 +0.248 C ATOM 4 O LIG 1 -5.135 0.856 -1.680 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -4.359 0.599 0.560 0.00 0.00 +0.042 A ATOM 6 C LIG 1 -4.853 -0.105 1.656 0.00 0.00 -0.018 A ATOM 7 C LIG 1 -4.195 -0.051 2.871 0.00 0.00 +0.006 A ATOM 8 C LIG 1 -3.032 0.725 2.958 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -2.541 1.449 1.845 0.00 0.00 -0.010 A ATOM 10 C LIG 1 -3.217 1.375 0.619 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -6.102 -0.829 1.278 0.00 0.00 +0.144 C BRANCH 2 18 ATOM 12 O LIG 1 -11.330 -1.952 -1.498 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -10.155 -1.605 -1.429 0.00 0.00 +0.219 C ATOM 14 N LIG 1 -9.813 -0.331 -1.053 0.00 0.00 -0.255 N ATOM 15 H LIG 1 -10.593 0.243 -0.764 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 -8.598 0.046 -0.526 0.00 0.00 +0.240 C ATOM 17 O LIG 1 -8.523 1.018 0.222 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 -7.405 -0.835 -0.935 0.00 0.00 +0.163 C ATOM 19 C LIG 1 -7.823 -2.301 -0.852 0.00 0.00 +0.041 C ATOM 20 C LIG 1 -9.015 -2.538 -1.766 0.00 0.00 +0.098 C ENDBRANCH 2 18 ENDBRANCH 1 9 BRANCH 1 21 ATOM 21 O LIG 1 -0.188 1.410 1.579 0.00 0.00 -0.445 OA BRANCH 21 22 ATOM 22 C LIG 1 1.028 2.011 1.650 0.00 0.00 +0.405 C ATOM 23 N LIG 1 1.969 1.104 1.254 0.00 0.00 -0.251 N ATOM 24 H LIG 1 1.577 0.206 1.002 0.00 0.00 +0.158 HD ATOM 25 O LIG 1 1.199 3.163 2.014 0.00 0.00 -0.226 OA BRANCH 23 26 ATOM 26 C LIG 1 3.361 1.270 1.162 0.00 0.00 +0.041 A ATOM 27 C LIG 1 4.110 0.166 0.734 0.00 0.00 +0.069 A ATOM 28 C LIG 1 5.504 0.233 0.612 0.00 0.00 +0.124 A ATOM 29 C LIG 1 6.156 1.422 0.919 0.00 0.00 +0.065 A ATOM 30 C LIG 1 5.413 2.525 1.345 0.00 0.00 +0.046 A ATOM 31 CL LIG 1 6.229 3.997 1.718 0.00 0.00 -0.083 Cl ATOM 32 C LIG 1 4.024 2.457 1.469 0.00 0.00 +0.043 A BRANCH 28 33 ATOM 33 O LIG 1 6.085 -0.926 0.181 0.00 0.00 -0.492 OA BRANCH 33 34 ATOM 34 C LIG 1 7.509 -0.995 0.079 0.00 0.00 +0.233 C BRANCH 34 35 ATOM 35 C LIG 1 7.989 -0.493 -1.280 0.00 0.00 +0.041 C ATOM 36 C LIG 1 9.490 -0.623 -1.460 0.00 0.00 +0.087 C ATOM 37 N LIG 1 9.663 -0.513 -2.912 0.00 0.00 -0.316 NA ATOM 38 H LIG 1 9.548 0.466 -3.180 0.00 0.00 +0.122 HD ATOM 39 C LIG 1 8.553 -1.281 -3.493 0.00 0.00 +0.081 C ATOM 40 C LIG 1 7.428 -1.277 -2.464 0.00 0.00 +0.023 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 8