REMARK Name = BDB011596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.225 -0.295 -1.210 0.00 0.00 +0.150 A ATOM 2 N LIG 1 1.295 -0.190 -0.176 0.00 0.00 -0.321 N ATOM 3 C LIG 1 0.052 -0.242 -0.770 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -1.312 -0.134 -0.195 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -2.345 -0.481 -1.234 0.00 0.00 -0.237 N ATOM 6 C LIG 1 -2.016 -0.668 -2.591 0.00 0.00 +0.313 C ATOM 7 N LIG 1 -0.707 -0.583 -2.969 0.00 0.00 -0.252 N ATOM 8 H LIG 1 -0.474 -0.757 -3.935 0.00 0.00 +0.158 HD ATOM 9 O LIG 1 -2.831 -0.939 -3.478 0.00 0.00 -0.252 OA ATOM 10 C LIG 1 0.298 -0.425 -2.086 0.00 0.00 +0.150 A ATOM 11 N LIG 1 1.612 -0.423 -2.378 0.00 0.00 -0.212 NA ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -3.708 -0.497 -0.826 0.00 0.00 +0.105 A ATOM 13 C LIG 1 -4.101 -0.971 0.579 0.00 0.00 +0.273 A ATOM 14 O LIG 1 -3.278 -1.482 1.338 0.00 0.00 -0.266 OA ATOM 15 N LIG 1 -5.443 -0.822 0.947 0.00 0.00 -0.315 N ATOM 16 C LIG 1 -5.865 -1.257 2.270 0.00 0.00 +0.152 C ATOM 17 C LIG 1 -6.409 -0.393 0.058 0.00 0.00 +0.108 A ATOM 18 C LIG 1 -6.090 -0.042 -1.190 0.00 0.00 +0.059 A ATOM 19 CL LIG 1 -7.293 0.494 -2.297 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 -4.716 -0.078 -1.619 0.00 0.00 +0.050 A ENDBRANCH 5 12 BRANCH 4 21 ATOM 21 C LIG 1 -1.564 1.270 0.367 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -1.504 2.407 -0.459 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -1.740 3.681 0.063 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.041 3.831 1.414 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -2.331 5.400 2.057 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -2.112 2.718 2.248 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -1.876 1.444 1.727 0.00 0.00 +0.007 A ENDBRANCH 4 21 BRANCH 1 29 ATOM 28 C LIG 1 4.481 -1.322 -0.826 0.00 0.00 +0.230 A ATOM 29 C LIG 1 3.671 -0.233 -1.084 0.00 0.00 +0.097 A ATOM 30 C LIG 1 4.356 0.941 -1.305 0.00 0.00 +0.131 A ATOM 31 N LIG 1 5.698 1.060 -1.213 0.00 0.00 -0.222 NA ATOM 32 C LIG 1 6.374 -0.050 -0.910 0.00 0.00 +0.216 A ATOM 33 N LIG 1 5.825 -1.252 -0.725 0.00 0.00 -0.179 NA BRANCH 32 34 ATOM 34 N LIG 1 7.746 0.047 -0.822 0.00 0.00 -0.327 N ATOM 35 H LIG 1 8.065 0.841 -1.360 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 8.169 -0.847 -1.025 0.00 0.00 +0.145 HD ENDBRANCH 32 34 BRANCH 28 38 ATOM 37 C LIG 1 4.773 -3.626 -0.468 0.00 0.00 +0.279 C ATOM 38 O LIG 1 3.862 -2.544 -0.628 0.00 0.00 -0.479 OA ENDBRANCH 28 38 ENDBRANCH 1 29 BRANCH 2 39 ATOM 39 C LIG 1 1.536 -0.007 1.255 0.00 0.00 +0.083 C ATOM 40 C LIG 1 2.348 -1.126 1.905 0.00 0.00 +0.030 C ATOM 41 C LIG 1 2.104 1.373 1.582 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 6