REMARK Name = BDB006287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.130 0.874 -0.304 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.236 0.347 0.650 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.998 0.802 0.233 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.442 0.790 0.583 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.991 1.805 -0.371 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.980 2.360 -1.202 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.077 3.213 -2.070 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.758 1.712 -0.778 0.00 0.00 +0.154 A ATOM 9 N LIG 1 0.530 1.857 -1.056 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.343 2.160 -0.404 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -5.269 1.777 0.749 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -4.876 1.244 1.783 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.601 2.093 0.608 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -7.200 1.827 1.382 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -7.121 2.775 -0.459 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -6.322 3.164 -1.457 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.944 4.029 -2.807 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.913 2.842 -1.420 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.903 -0.633 0.322 0.00 0.00 -0.022 A ATOM 20 C LIG 1 -3.243 -1.453 1.413 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.664 -2.771 1.218 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.748 -3.287 -0.072 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.263 -4.910 -0.312 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.420 -2.494 -1.169 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.002 -1.175 -0.975 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 3.042 -0.637 -0.598 0.00 0.00 +0.245 A ATOM 27 C LIG 1 2.487 0.614 -0.540 0.00 0.00 +0.145 A ATOM 28 C LIG 1 3.346 1.643 -0.838 0.00 0.00 +0.147 A ATOM 29 N LIG 1 4.666 1.467 -1.057 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 5.150 0.214 -1.020 0.00 0.00 +0.220 A ATOM 31 N LIG 1 4.358 -0.849 -0.804 0.00 0.00 -0.178 NA BRANCH 30 32 ATOM 32 N LIG 1 6.510 0.007 -1.250 0.00 0.00 -0.306 N ATOM 33 C LIG 1 7.028 -1.248 -0.732 0.00 0.00 +0.132 C ATOM 34 C LIG 1 7.341 1.187 -1.072 0.00 0.00 +0.132 C ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 2.858 -2.964 -0.861 0.00 0.00 +0.279 C ATOM 36 O LIG 1 2.204 -1.731 -0.570 0.00 0.00 -0.478 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 0.543 -0.379 1.939 0.00 0.00 +0.032 C ATOM 38 C LIG 1 0.485 -1.899 1.840 0.00 0.00 +0.014 C ATOM 39 C LIG 1 1.804 0.103 2.652 0.00 0.00 +0.014 C ENDBRANCH 2 37 TORSDOF 6