REMARK Name = BDB030774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 4.593 2.428 -1.609 0.00 0.00 -0.264 OA ATOM 2 C LIG 1 3.734 1.608 -1.276 0.00 0.00 +0.295 A ATOM 3 N LIG 1 2.637 1.928 -0.480 0.00 0.00 -0.305 N ATOM 4 C LIG 1 1.667 0.946 -0.107 0.00 0.00 +0.054 A ATOM 5 C LIG 1 1.816 -0.378 -0.552 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.848 -1.341 -0.195 0.00 0.00 +0.035 A ATOM 7 C LIG 1 -0.277 -1.022 0.577 0.00 0.00 +0.033 A ATOM 8 C LIG 1 -0.385 0.285 1.041 0.00 0.00 +0.025 A ATOM 9 C LIG 1 2.974 -0.753 -1.389 0.00 0.00 +0.084 A ATOM 10 N LIG 1 3.051 -2.086 -1.820 0.00 0.00 -0.337 N ATOM 11 H LIG 1 3.043 -2.073 -2.844 0.00 0.00 +0.146 HD ATOM 12 C LIG 1 4.200 -2.909 -1.414 0.00 0.00 +0.077 C ATOM 13 C LIG 1 5.472 -2.486 -2.163 0.00 0.00 +0.063 C ATOM 14 C LIG 1 5.863 -1.037 -1.877 0.00 0.00 +0.231 C ATOM 15 O LIG 1 4.978 -0.117 -2.519 0.00 0.00 -0.485 OA ATOM 16 C LIG 1 0.564 1.257 0.700 0.00 0.00 +0.028 A ATOM 17 C LIG 1 3.880 0.185 -1.720 0.00 0.00 +0.207 A ENDROOT BRANCH 12 18 ATOM 18 C LIG 1 3.778 -4.345 -1.615 0.00 0.00 +0.009 C ATOM 19 C LIG 1 4.722 -5.472 -1.963 0.00 0.00 +0.005 C ATOM 20 C LIG 1 3.718 -4.995 -2.978 0.00 0.00 +0.005 C ENDBRANCH 12 18 BRANCH 7 21 ATOM 21 N LIG 1 -1.187 -2.042 0.919 0.00 0.00 -0.298 N ATOM 22 H LIG 1 -1.010 -2.905 0.413 0.00 0.00 +0.154 HD BRANCH 21 23 ATOM 23 C LIG 1 -2.568 -1.950 1.243 0.00 0.00 +0.147 A ATOM 24 C LIG 1 -3.233 -3.092 1.668 0.00 0.00 +0.099 A ATOM 25 CL LIG 1 -2.486 -4.636 1.782 0.00 0.00 -0.078 Cl ATOM 26 C LIG 1 -4.559 -2.934 1.990 0.00 0.00 +0.137 A ATOM 27 N LIG 1 -5.212 -1.759 1.908 0.00 0.00 -0.221 NA ATOM 28 C LIG 1 -4.511 -0.697 1.487 0.00 0.00 +0.220 A ATOM 29 N LIG 1 -3.208 -0.764 1.167 0.00 0.00 -0.198 NA BRANCH 28 30 ATOM 30 N LIG 1 -5.160 0.507 1.355 0.00 0.00 -0.289 N ATOM 31 C LIG 1 -6.357 0.777 2.157 0.00 0.00 +0.102 C ATOM 32 C LIG 1 -5.939 0.966 3.641 0.00 0.00 +0.182 C ATOM 33 O LIG 1 -5.013 2.062 3.807 0.00 0.00 -0.376 OA ATOM 34 C LIG 1 -3.909 1.971 2.882 0.00 0.00 +0.182 C ATOM 35 C LIG 1 -6.794 2.128 1.557 0.00 0.00 +0.027 C ATOM 36 C LIG 1 -5.485 2.776 1.067 0.00 0.00 +0.027 C ATOM 37 C LIG 1 -4.388 1.752 1.421 0.00 0.00 +0.102 C ENDBRANCH 28 30 ENDBRANCH 21 23 ENDBRANCH 7 21 BRANCH 3 38 ATOM 38 C LIG 1 2.491 3.327 -0.083 0.00 0.00 +0.129 C BRANCH 38 39 ATOM 39 C LIG 1 1.528 4.047 -0.987 0.00 0.00 +0.009 C ATOM 40 C LIG 1 1.981 4.604 -2.313 0.00 0.00 +0.005 C ATOM 41 C LIG 1 1.641 5.537 -1.183 0.00 0.00 +0.005 C ENDBRANCH 38 39 ENDBRANCH 3 38 TORSDOF 6